D. Truhlar

发表

Extension of the platform of applicability of the SM5.42R universal solvation model

Gregory D. Hawkins, Jiabo Li, Tianhai Zhu, 1999 .

A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals.

D. Truhlar, O. Tishchenko, A. Ceulemans, 2008, Journal of the American Chemical Society.

Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol.

D. Truhlar, Xuefei Xu, Ke R. Yang, 2013, Journal of chemical theory and computation.

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

C. Cramer, D. Truhlar, 1999, Chemical reviews.

Mechanisms and free energies of enzymatic reactions.

D. Truhlar, K. Nam, Jiali Gao, 2006, Chemical reviews.

QM/MM: what have we learned, where are we, and where do we go from here?

D. Truhlar, Hai Lin, 2007 .

Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules

D. Truhlar, I. Rossi, 1995 .

The incorporation of quantum effects in enzyme kinetics modeling.

D. Truhlar, Jiali Gao, C. Alhambra, 2002, Accounts of chemical research.

Quantum mechanical methods for enzyme kinetics.

D. Truhlar, Jiali Gao, 2003, Annual review of physical chemistry.

Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics

T. Martínez, D. Truhlar, M. Ben‐Nun, 2001 .

Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.

D. Truhlar, Jiali Gao, Peng Zhang, 2012, Physical chemistry chemical physics : PCCP.

Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results.

Donald G. Truhlar, Hannah R. Leverentz, D. Truhlar, 2013, Journal of chemical theory and computation.

Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions

Donald G. Truhlar, Ivan Rossi, D. Truhlar, 1995 .

Transition-Metal-Doped M-Li8ZrO6 (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization

A. Stein, D. Truhlar, Shuping Huang, 2016 .

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes.

Shaohong L Li, D. Truhlar, Bo Wang, 2014, Journal of chemical theory and computation.

A universal approach to solvation modeling.

C. Cramer, D. Truhlar, 2008, Accounts of chemical research.

A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents

David J. Giesen, Donald G. Truhlar, Gregory D. Hawkins, 1997 .

Combining Wave Function Methods with Density Functional Theory for Excited States.

C. Cramer, D. Truhlar, Soumen Ghosh, 2018, Chemical reviews.

Density functional theory for transition metals and transition metal chemistry.

Donald G Truhlar, Christopher J Cramer, C. Cramer, 2009, Physical chemistry chemical physics : PCCP.

Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers.

Donald G Truhlar, Hannah R Leverentz, Hannah R. Leverentz, 2008, Journal of chemical theory and computation.

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field.

Donald G Truhlar, Jiali Gao, Lingchun Song, 2008, The Journal of chemical physics.

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

Donald G Truhlar, Modesto Orozco, Jiali Gao, 2009, Journal of chemical theory and computation.

On the Interfragment Exchange in the X-Pol Method.

Lingchun Song, D. Truhlar, Jiali Gao, 2010, Journal of chemical theory and computation.

Modeling the kinetics of bimolecular reactions.

Donald G Truhlar, James A. Miller, D. Truhlar, 2006, Chemical reviews.

Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules

Donald G. Truhlar, David W. Schwenke, D. Truhlar, 1985 .

Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2004 .

Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters.

D. Truhlar, M. Mantina, Rosendo Valero, 2009, The Journal of chemical physics.

Density functionals with broad applicability in chemistry.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2008, Accounts of chemical research.

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions.

D. Truhlar, Yan Zhao, 2008, Journal of chemical theory and computation.

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges.

Donald G Truhlar, Hannah R Leverentz, Hannah R. Leverentz, 2009, Journal of chemical theory and computation.

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

Donald G. Truhlar, Roberto Peverati, D. Truhlar, 2011 .

An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics.

Donald G Truhlar, Roberto Peverati, D. Truhlar, 2012, Physical chemistry chemical physics : PCCP.

Correction: MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Xiao He, Shaohong L Li, Donald G. Truhlar, 2016, Chemical science.

MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

Xiao He, Donald G Truhlar, Haoyu S Yu, 2016, Journal of chemical theory and computation.

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Haoyu S. Yu, D. Truhlar, Xiao He, 2017, Proceedings of the National Academy of Sciences.

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties.

Xiao He, Donald G Truhlar, Ying Wang, 2019, The journal of physical chemistry. A.

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2006, Journal of chemical theory and computation.

Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics.

D. Truhlar, O. Tishchenko, 2009, The Journal of chemical physics.

Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution

P. Winget, C. Cramer, D. Truhlar, 2004 .

Computational electrochemistry: prediction of liquid-phase reduction potentials.

C. Cramer, D. Truhlar, M. Coote, 2014, Physical chemistry chemical physics : PCCP.

Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium.

D. Truhlar, Xuefei Xu, Lu Gem Gao, 2021, The journal of physical chemistry letters.

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.

C. Cramer, D. Truhlar, L. Que, 2017, Physical chemistry chemical physics : PCCP.

Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

D. Truhlar, Pragya Verma, R. Maurice, 2016 .

Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks.

C. Cramer, D. Truhlar, S. Odoh, 2015, Chemical reviews.

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

D. Truhlar, R. Peverati, 2012, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines.

I. Ciofini, C. Adamo, D. Truhlar, 2012, Journal of chemical theory and computation.

Applications and validations of the Minnesota density functionals

D. Truhlar, Yan Zhao, 2011 .

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

D. Truhlar, Xuefei Xu, I. Alecu, 2011, Journal of chemical theory and computation.

Validation of electronic structure methods for isomerization reactions of large organic molecules.

D. Truhlar, Yan Zhao, Sijie Luo, 2011, Physical chemistry chemical physics : PCCP.

Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory.

Ruifang Li, D. Truhlar, Yan Zhao, 2011, Chemical Communications.

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

D. Truhlar, Yan Zhao, 2011 .

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.

D. Truhlar, Jingjing Zheng, Yan Zhao, 2009, Journal of chemical theory and computation.

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

D. Truhlar, Yan Zhao, 2008 .

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.

D. Truhlar, Yan Zhao, 2006, The Journal of chemical physics.

What are the best affordable multi-coefficient strategies for calculating transition state geometries and barrier heights?

D. Truhlar, B. Lynch, 2002 .

Perspective: Kohn-Sham density functional theory descending a staircase.

Shaohong L Li, Haoyu S. Yu, D. Truhlar, 2016, The Journal of chemical physics.

Multiconfiguration Pair-Density Functional Theory.

Rebecca K. Carlson, J. Olsen, D. Truhlar, 2014, Journal of chemical theory and computation.

Current status of transition-state theory

B. C. Garrett, D. Truhlar, S. Klippenstein, 1983 .

Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton.

C. Cramer, D. Truhlar, Casey P. Kelly, 2006, The journal of physical chemistry. B.

Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants.

C. Cramer, D. Truhlar, Casey P. Kelly, 2006, The journal of physical chemistry. A.

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.

C. Cramer, D. Truhlar, R. M. Olson, 2007, Journal of chemical theory and computation.

Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential

C. Cramer, D. Truhlar, A. Marenich, 2007 .

Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide.

C. Cramer, D. Truhlar, Casey P. Kelly, 2007, The journal of physical chemistry. B.

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

C. Cramer, D. Truhlar, A. Marenich, 2009, The journal of physical chemistry. B.

Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation.

C. Cramer, D. Truhlar, A. Marenich, 2011, The journal of physical chemistry. B.

Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory.

C. Cramer, D. Truhlar, A. Marenich, 2012, Angewandte Chemie.

How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?

D. Truhlar, Yan Zhao, 2008, The journal of physical chemistry. A.

Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Drug-Like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution.

Elizabeth A. Amin, D. Truhlar, B. White, 2008, Journal of chemical theory and computation.

Variational Transition State Theory

B. C. Garrett, D. Truhlar, B. Garrett, 1980 .

A general small-curvature approximation for transition-state-theory transmission coefficients

B. C. Garrett, R. T. Skodje, D. Truhlar, 1981 .

Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

D. Truhlar, Hisao Nakamura, 2002 .

Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.

D. Truhlar, A. Jasper, S. Nangia, 2004, The Journal of chemical physics.

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2014 .

Anchor Points Reactive Potential for Bond-Breaking Reactions.

D. Truhlar, Xuefei Xu, Ke R. Yang, 2014, Journal of chemical theory and computation.

Army ants tunneling for classical simulations

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2014 .

Non-Born-Oppenheimer molecular dynamics.

D. Truhlar, A. Jasper, S. Nangia, 2006, Accounts of chemical research.

Diabatization based on the dipole and quadrupole: the DQ method.

Chad E. Hoyer, D. Truhlar, Xuefei Xu, 2014, The Journal of chemical physics.

Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.

D. Truhlar, A. Jasper, Chaoyuan Zhu, 2004, The Journal of chemical physics.

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei

C. Mead, D. Truhlar, C. Mead, 1979 .

A natural decay of mixing algorithm for non-Born-Oppenheimer trajectories

D. Truhlar, Michael D. Hack, 2001 .

Non-Born-Oppenheimer molecular dynamics of Na...FH photodissociation.

D. Truhlar, A. Jasper, 2007, The Journal of chemical physics.

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ.

Hannah R. Leverentz, D. Truhlar, Jingjing Zheng, 2009, Journal of chemical theory and computation.

Efficient Diffuse Basis Sets for Density Functional Theory.

D. Truhlar, Ewa Papajak, E. Papajak, 2010, Journal of chemical theory and computation.

Recent progress in density functional theory

D. Truhlar, 2014 .

Pairwise solute descreening of solute charges from a dielectric medium

Gregory D. Hawkins, G. D. Hawkins, C. Cramer, 1995 .

Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium

Gregory D. Hawkins, G. D. Hawkins, C. Cramer, 1996 .

General parameterized SCF model for free energies of solvation in aqueous solution

C. Cramer, D. Truhlar, 1991 .

Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances.

V. Pande, D. Truhlar, S. Klippenstein, 2014, Journal of the American Chemical Society.

Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase.

D. Truhlar, Jiali Gao, M. Garcia-Viloca, 2003, Biochemistry.

ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H

D. Kouri, J. H. Zhang, D. Truhlar, 1986 .

Converged quantum mechanical calculation of the product vibration-rotation state distribution of the hydrogen atom + para-hydrogen reaction

D. Kouri, D. Truhlar, D. Schwenke, 1988 .

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions.

D. Truhlar, A. Fernández-Ramos, R. Meana-Pañeda, 2010, Journal of Chemical Theory and Computation.

Ab Initio chemical kinetics: Converged quantal reaction rate constants for the D + H2 system

Gillian C. Lynch, D. Truhlar, D. Schwenke, 1994 .

Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2

C. Horowitz, D. Truhlar, 1978 .

New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides.

W. Green, J. Aguilera-Iparraguirre, D. Truhlar, 2013, Journal of the American Chemical Society.

Ab initio reaction paths and direct dynamics calculations

M. Gordon, D. Truhlar, K. Baldridge, 1989 .

Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters

D. Truhlar, Àngels González-Lafont, T. Truong, 1991 .

A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations

D. Truhlar, I. Rossi, K. Nguyen, 1995 .

How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

M. Karplus, D. Truhlar, Jiali Gao, 2004, Science.

Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?

D. Truhlar, Pragya Verma, Z. Varga, 2018, The journal of physical chemistry. A.

Potential Energy Surfaces and Dynamics Calculations

D. Truhlar, 1981 .

A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.

D. Truhlar, Rosendo Valero, 2007, The journal of physical chemistry. A.

Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework.

B. L. Mehdi, N. Browning, M. A. Ortuño, 2019, Journal of the American Chemical Society.

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2.

D. Truhlar, Pragya Verma, Z. Varga, 2017, Journal of the American Chemical Society.

Transition State Theory

B. C. Garrett, D. Truhlar, B. Garrett, 1986 .

Variational Transition State Theory

B. C. Garrett, D. Truhlar, 1984 .

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

Donald G. Truhlar, D. Truhlar, D. Marx, 2010 .

Validation of Theoretical Methods for the Structure and Energy of Aluminum Clusters

D. Truhlar, Nathan E. Schultz, G. Staszewska, 2004 .

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2008, The Journal of chemical physics.

Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations

D. Truhlar, A. Jasper, 2003 .

Prediction of soil sorption coefficients using a universal solvation model

Donald G. Truhlar, Christopher J. Cramer, Paul Winget, 2000 .

Iterative methods for solving the non-sparse equations of quantum mechanical reactive scattering

Donald G. Truhlar, Kenneth Haug, Robert E. Wyatt, 1989 .

Bond-distance and bond-angle constraints in reaction-path dynamics calculations

Donald G. Truhlar, D. Truhlar, D. Lu, 1993 .

Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions.

Yan Zhao, D. Truhlar, Yan Zhao, 2005, The Journal of chemical physics.

Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2009, The journal of physical chemistry. B.

Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2006, The journal of physical chemistry. A.

Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal.

D. Truhlar, Xuefei Xu, Ewa Papajak, 2012, The Journal of chemical physics.

Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2008, Journal of chemical theory and computation.

Continuum Solvation Models: Classical and Quantum Mechanical Implementations

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 2007 .

The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, The journal of physical chemistry. A.

Dual-Level Reaction-Path Dynamics (the /// Approach to VTST with Semiclassical Tunneling). Application to OH + NH3 .fwdarw. H2O + NH2

Donald G. Truhlar, Wei-Ping Hu, José C. Corchado, 1995 .

What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?

D. Truhlar, Ewa Papajak, E. Papajak, 2012, The Journal of chemical physics.

Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis.

Donald G Truhlar, Jingjing Zheng, Yan Zhao, 2010, The Journal of chemical physics.

Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional.

D. Truhlar, Yan Zhao, 2008, The journal of physical chemistry. A.

The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges

David J. Giesen, Donald G. Truhlar, Christopher J. Cramer, 1996 .

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions.

Donald G Truhlar, Jingjing Zheng, Hannah R Leverentz, 2011, Journal of chemical theory and computation.

Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/

Donald G. Truhlar, Yan Zhao, Jingzhi Pu, 2004 .

MIDI! basis set for silicon, bromine, and iodine

Jiabo Li, C. Cramer, D. Truhlar, 1998 .

Optimized calculations of reaction paths and reaction‐path functions for chemical reactions

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1992 .

Variational transition state theory: theoretical framework and recent developments.

D. Truhlar, J. Bao, 2017, Chemical Society reviews.

Continuum Solvation Models

C. Cramer, D. Truhlar, 2002 .

Explicit polarization theory

Michael J. M. Mazack, D. Truhlar, Jiali Gao, 2016 .

Quantum mechanical force field for water with explicit electronic polarization.

Michael J. M. Mazack, D. Truhlar, Jiali Gao, 2013, The Journal of chemical physics.

Determination of the Bottleneck Regions of Potential Energy Surfaces for Atom Transfer Reactions by Variational Transition State Theory

B. C. Garrett, D. Truhlar, R. S. Grev, 1981 .

A test of transition state theory against exact quantum mechanical calculations

D. Truhlar, A. Kuppermann, 1971 .

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.

D. Truhlar, S. Bhattacharyya, Jiali Gao, 2009, Journal of the American Chemical Society.

Computational Studies of Photocatalysis with Metal–Organic Frameworks

D. Truhlar, Xin‐Ping Wu, I. Choudhuri, 2019, ENERGY & ENVIRONMENTAL MATERIALS.

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe.

D. Truhlar, L. Gagliardi, K. Sharkas, 2017, The journal of physical chemistry. A.

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.

D. Truhlar, Xuefei Xu, Xin Zhang, 2017, Physical chemistry chemical physics : PCCP.

Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy.

Elizabeth A. Amin, D. Truhlar, H. Leverentz, 2013, Journal of chemical theory and computation.

Carbene Rotamer Switching Explains the Reverse Trans Effect in Forming the Grubbs Second-Generation Olefin Metathesis Catalyst

D. Truhlar, Yan Zhao, T. Luh, 2011 .

Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands

D. Truhlar, B. Averkiev, 2011 .

Density Functional Theory for Transition Metals and Transition Metal Chemistry

C. Cramer, D. Truhlar, 2010 .

Embedded Diatomics-in-Molecules Potential Energy Function for Methyl Radical and Methane on Nickel Surfaces

D. Truhlar, Steven E. Wonchoba, 1998 .

Chemical Reaction Theory: Summarizing Remarks

D. Truhlar, 1998 .

Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines

P. Winget, C. Cramer, D. Truhlar, 2000 .

Variational Transition State Theory with Multidimensional Tunneling

Benjamin A. Ellingson, B. C. Garrett, D. Truhlar, 2007 .

Attractive noncovalent interactions in the mechanism of grubbs second-generation Ru catalysts for olefin metathesis.

D. Truhlar, Yan Zhao, 2007, Organic letters.

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001).

F. Illas, D. Truhlar, J. Gomes, 2008, The Journal of chemical physics.

Comment on "More accurate generalized gradient approximation for solids"

D. Truhlar, Yan Zhao, 2008 .

Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm.

D. Truhlar, Bo Wang, 2010, Journal of chemical theory and computation.

Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional

D. Truhlar, Jiali Gao, Jaebeom Han, 2012, Theoretical Chemistry accounts.

Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.

D. Truhlar, Jiali Gao, Alessandro Cembran, 2012, The journal of physical chemistry. B.

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.

D. Truhlar, Jiali Gao, Miho Isegawa, 2011, The Journal of chemical physics.

A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries.

D. Truhlar, Jiali Gao, Santhanamoorthi Nachimuthu, 2012, Chemical physics.

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires.

B. L. Mehdi, M. Balasubramanian, N. Browning, 2017, Journal of the American Chemical Society.

Blind test of density-functional-based methods on intermolecular interaction energies.

DeCarlos E. Taylor, Ireneusz W. Bulik, F. Gygi, 2016, The Journal of chemical physics.

Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations.

D. Truhlar, Hai Lin, Yan Zhang, 2007, Journal of chemical theory and computation.

Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations.

D. Truhlar, Bo Wang, 2011, Physical chemistry chemical physics : PCCP.

Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model.

D. Truhlar, Bo Wang, 2013, Journal of chemical theory and computation.

Temperature dependence of the kinetic isotope effect for a gas-phase SN2 reaction: Cl- + CH3Br

D. Truhlar, Àngels González-Lafont, A. Viggiano, 1991 .

What is the best semiclassical method for photochemical dynamics of systems with conical intersections

D. Truhlar, D. Schwenke, M. Topaler, 1998 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Accurate partial atomic charges for high-energy molecules using class IV charge models with the MIDI! basis set

C. Cramer, D. Truhlar, Casey P. Kelly, 2005 .

Modeling the Kinetics of Bimolecular Reactions

James A. Miller, D. Truhlar, S. Klippenstein, 2007 .

EXACT TUNNELING CALCULATIONS.

Donald G. Truhlar, Aron Kuppermann, D. Truhlar, 1971 .

Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical†

D. Truhlar, Wei Ren, Lu Gem Gao, 2020, Chemical science.

Association of Cl with C2H2 by unified variable-reaction-coordinate and reaction-path variational transition-state theory

D. Truhlar, Shaozeng Sun, Linyao Zhang, 2020, Proceedings of the National Academy of Sciences.

Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical

D. Truhlar, Zhandong Wang, L. Xing, 2018, Combustion and Flame.

Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

D. Truhlar, Xuefei Xu, Xin Zhang, 2017, The journal of physical chemistry. A.

Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O.

D. Truhlar, J. Bao, Pattrawan Sripa, 2016, Physical chemistry chemical physics : PCCP.

Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations.

D. Truhlar, Jingjing Zheng, 2013, Journal of chemical theory and computation.

State-selected reaction of muonium with vibrationally excited H 2

B. C. Garrett, G. Schatz, D. Truhlar, 2012 .

Multipath variational transition state theory: rate constant of the 1,4-hydrogen shift isomerization of the 2-cyclohexylethyl radical.

D. Truhlar, Jingjing Zheng, Tao Yu, 2012, The journal of physical chemistry. A.

The calculation of kinetic isotope effects based on a single reaction path

D. Truhlar, J. Corchado, Patton L. Fast, 1998 .

Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection

R. Friedman, D. Truhlar, D. Schwenke, 1993 .

Chemical reaction thresholds are resonances

R. Friedman, D. Truhlar, 1991 .

Quantum mechanical interference effects on vibrational excitation in the reaction D+H2→HD+H: delay times and dependence of the vibrational enhancement on angular momentum

D. Kouri, D. Truhlar, D. Schwenke, 1989 .

Computational strategies and improvements in the linear algebraic variational approach to rearrangement scattering

D. Kouri, D. Truhlar, D. Schwenke, 1989 .

Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+H

D. Kouri, D. Truhlar, D. Schwenke, 1988 .

Reaction rates for O + HD OH + D and O + HD OD + H

B. C. Garrett, D. Truhlar, B. Garrett, 1987 .

Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states

B. C. Garrett, D. Truhlar, R. Steckler, 1986 .

Dynamics of gas-phase reactions of muonium

B. C. Garrett, D. Truhlar, R. Steckler, 1986 .

Dynamics calculations of kinetic isotope effects for the reactions of muonium atoms with F2 and Cl2

B. C. Garrett, D. Truhlar, R. Steckler, 1986 .

Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces

B. C. Garrett, D. Truhlar, S. C. Tucker, 1985 .

Calculation of partial widths and isotope effects for reactive resonances by a reaction-path Hamiltonian model: Test against accurate quantal results for a twin-saddle point system

B. C. Garrett, R. T. Skodje, D. Truhlar, 1984 .

Exact quantum mechanical reaction probabilities and rate constants for the isotopic collinear H+H2 reactions

D. Truhlar, A. Kuppermann, John T. Adams, 1973 .

Exact quantum mechanical reaction probabilities for the collinear H + H2 reaction on a porter-karplus potential energy surface☆

D. Truhlar, J. Duff, 1973 .

A direct test of the vibrationally adiabatic theory of chemical reactions

D. Truhlar, J. Bowman, A. Kuppermann, 1973 .

Convenient determination of resonance states in atomic collisions

D. Truhlar, 1972 .

A Prototype for Graphene Material Simulation : Structures and Interaction Potentials of Coronene Dimers

D. Truhlar, Yan Zhao, 2008 .

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models.

C. Cramer, D. Truhlar, M. McGrath, 2013, Physical chemistry chemical physics : PCCP.

Factors Affecting Competitive Ion−Molecule Reactions: ClO- + C2H5Cl and C2D5Cl via E2 and SN2 Channels

Donald G. Truhlar, Wei-Ping Hu, D. Truhlar, 1996 .

Potential of mean force calculation for the proton and hydride transfer reactions catalyzed by medium-chain acyl-CoA dehydrogenase: effect of mutations on enzyme catalysis.

D. Truhlar, S. Bhattacharyya, Jiali Gao, 2005, Biochemistry.

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.

Hannah R. Leverentz, D. Truhlar, Jiali Gao, 2013, Journal of chemical theory and computation.

A simple approximation for the vibrational partition function of a hindered internal rotation

Donald G. Truhlar, D. Truhlar, 1991 .

Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity.

D. Truhlar, L. Xing, J. Bao, 2017, Journal of chemical theory and computation.

Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction.

D. Truhlar, Hai Lin, Yan Zhao, 2006, The Journal of chemical physics.

Vibrational energy transfer and an improved information-theoretic moment method. Comparison of the accuracy of several methods for determining state-to-state transition probabilities from quasiclassical trajectories

Donald G. Truhlar, D. Truhlar, Brian P. Reid, 1981 .

Recent progress in atomic and molecular collisions and the interface with electronic structure theory

D. Truhlar, 2009 .

Quantum-mechanical dynamics and quasiclassical trajectories for comparison to stimulated Raman pumping measurements of the high-energy state-to-state reaction dynamics of D+H2(ν=j=1)→HD(ν′=1,j′)+H

D. Kouri, D. Truhlar, D. Schwenke, 1990 .

The H + D2 reaction: Quasiclassical simulation of nascent HD ro-vibrational state distributions under experimentally probed high-energy conditions

D. Truhlar, N. Blais, 1989 .

Accuracy of the energy‐corrected sudden (ECS) scaling procedure for rotational excitation of CO by collisions with Ar

David L. Cochrane, D. Truhlar, S. Green, 1986 .

Effect of bending potential on calculated product‐state distributions for the reaction H+D2 → HD+D

B. C. Garrett, D. Truhlar, N. Blais, 1985 .

Calculated product-state distributions for the reaction H + D2 → HD + D at relative translational energies 0.55 and 1.30 eV

D. Truhlar, N. Blais, 1983 .

Test of the linear sum rule for vibrational energy transfer by trajectory calculations

D. Truhlar, N. Blais, 1982 .

Thermochemical kinetics for multireference systems: addition reactions of ozone.

P. Piecuch, D. Truhlar, O. Tishchenko, 2009, The journal of physical chemistry. A.

Optical model for electron scattering by ar at 30–3000 eV: Test of the adiabatic model for charge polarization and a quasi-free scattering model for inelastic effects

D. Truhlar, D. Schwenke, G. Staszewska, 2009 .

Dispersion‐equation approach to obtaining complex optical potentials for electron scattering

D. Thirumalai, D. Truhlar, S. Valone, 2009 .

Non-empirical model for the imaginary part of the optical potential for electron scattering

D. Thirumalai, D. Truhlar, D. Schwenke, 1983 .

Effective exchange potentials for electronically inelastic scattering

D. Truhlar, D. Schwenke, G. Staszewska, 1983 .

Ab initio adiabatic polarisation potentials for Be and Mg

D. Truhlar, D. Dixon, R. Eades, 1982 .

Effective Potentials for Intermediate-Energy Electron Scattering: Testing Theoretical Models

D. Truhlar, 1981 .

Partial Ionic Character beyond the Pauling Paradigm: Metal Nanoparticles

D. Truhlar, Kaining Duanmu, 2014 .

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

D. Truhlar, Xuefei Xu, Pragya Verma, 2013 .

Potential energy surface of triplet N2O2.

D. Truhlar, Z. Varga, R. Meana-Pañeda, 2016, The Journal of chemical physics.

Global triplet potential energy surfaces for the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction.

D. Truhlar, Z. Varga, Wei Lin, 2016, The Journal of chemical physics.

A quasiclassical trajectory study of the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction.

D. Truhlar, Z. Varga, R. Meana-Pañeda, 2016, The Journal of chemical physics.

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: method and application to N4.

G. Candler, D. Truhlar, Sriram Doraiswamy, 2014, The Journal of chemical physics.

Continuum Models for Condensed Phases

C. Cramer, D. Truhlar, 2007 .

Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes

Titus V. Albu, R. Moss, D. Truhlar, 2002 .

Modeling The Effect of Solvation on Structure, Reactivity, and Partitioning of Organic Solutes: Utility in Drug Design

Gregory D. Hawkins, G. D. Hawkins, C. Cramer, 1999 .

Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution

Susan E. Barrows, M. Elovitz, C. Cramer, 1996 .

Rapid convergence of discrete-basis representations of the amplitude density for quantal scattering calculations

D. Truhlar, G. Staszewska, 1986 .

Comparison of convergence for the schwinger, optimized anomaly-free, and optimized minimum-norm variational methods for potential scattering

D. Thirumalai, D. Truhlar, 1980 .

PAPER www.rsc.org/pccp | Physical Chemistry Chemical Physics Density functional approximations for charge transfer excitations with intermediate spatial overlapw

Ruifang Li, D. Truhlar, Jingjing Zheng, 2010 .

Close-coupling calculations of differential cross sections for elastic scattering and rotational excitation of hydrogen molecules by electrons at 10 and 40 eV. [10 to 40 eV, polarization]

D. Truhlar, M. Brandt, M. A. Brandt, 1976 .

Correlation and solvation effects on heterocyclic equilibria in aqueous solution

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 1993 .

Vibrational matrix elements of the quadrupole moment functions of H2, N2 and CO†

D. Truhlar, 1972 .

Prediction of experimentally unavailable product branching ratios for biofuel combustion: the role of anharmonicity in the reaction of isobutanol with OH.

D. Truhlar, Jingjing Zheng, R. Meana-Pañeda, 2014, Journal of the American Chemical Society.

Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

V. Pande, D. Truhlar, S. Klippenstein, 2014 .

Orbitals and Interpretation of Photoelectron Spectroscopy Experiments and (e,2e) Ionization Experiments.

M. Gordon, P. Hiberty, S. Shaik, 2019, Angewandte Chemie.

Are Molecular Orbitals Delocalized

D. Truhlar, 2012 .

Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

D. Presti, D. Truhlar, J. Kadlec, 2020, Theoretical Chemistry Accounts.

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms †

D. Truhlar, L. Gagliardi, Xin‐Ping Wu, 2018, Molecules.

The structure of silica surfaces exposed to atomic oxygen

Hannah R. Leverentz, D. Truhlar, H. Leverentz, 2013 .

Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, The journal of physical chemistry. A.

Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations.

D. Truhlar, J. Bao, 2016, Physical chemistry chemical physics : PCCP.

Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2020, Journal of chemical theory and computation.

Application of the Statistical Phase‐Space Theory to the Reaction K+HCl→KCl+H and to Inelastic Scattering

D. Truhlar, 1971 .

Quantum mechanical and 13C dynamic NMR study of 1,3-dimethylthiourea conformational isomerizations

C. Cramer, D. Truhlar, D. Giesen, 1998 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules

Samuel J. Keasler, D. Truhlar, M. Dinpajooh, 2011 .

Separated-pair approximation and separated-pair pair-density functional theory

Rebecca K. Carlson, D. Truhlar, S. Odoh, 2015, Chemical science.

Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer

Yi Ping Liu, D. Truhlar, Michael D. Hack, 1997 .

Screened Electrostatic Interactions in Molecular Mechanics.

D. Truhlar, Bo Wang, 2014, Journal of chemical theory and computation.

Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory.

D. Truhlar, Dihua Wu, L. Gagliardi, 2021, Journal of chemical theory and computation.

Structure and reactivity in aqueous solution : characterization of chemical and biological systems

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 1994 .

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations.

D. Truhlar, O. Tishchenko, Hai Lin, 2006, Journal of chemical theory and computation.

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory.

Donald G Truhlar, Prachi Sharma, Laura Gagliardi, 2018, The journal of physical chemistry letters.

Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.

D. Truhlar, J. J. Bao, 2019, Journal of chemical theory and computation.

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals.

D. Truhlar, L. Gagliardi, Andrew M. Sand, 2019, The journal of physical chemistry. A.

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes† †Electronic supplementary information (ESI) available: Absolute energies in hartrees, timings, geometry comparison, and Cartesian coordinates. See DOI: 10.1039/c8sc

D. Truhlar, L. Gagliardi, Prachi Sharma, 2018, Chemical science.

How well can density functional methods describe hydrogen bonds to pi acceptors?

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, The journal of physical chemistry. B.

Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies

Donald G. Truhlar, Christopher J. Cramer, Jiabo Li, 2000 .

SMx Continuum Models for Condensed Phases

C. Cramer, D. Truhlar, 2006 .

Application of the configuration‐interaction method and the random phase approximation to the Ab Initio calculation of electronic excitation energies of H2o

D. Truhlar, 1973 .

Dynamics Calculations Based on Ab Initio Potential Energy Surfaces

F. B. Brown, B. C. Garrett, D. Truhlar, 1985 .

Two new potential energy surfaces for the F+H2 reaction

B. C. Garrett, D. Truhlar, N. Blais, 1984 .

Multiple Potential Energy Surfaces for Reactions of Species in Degenerate Electronic States

D. Truhlar, 1972 .

Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.

Craig M. Brown, B. Smit, J. Neaton, 2014, Journal of the American Chemical Society.

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions.

G. Candler, D. Truhlar, T. Schwartzentruber, 2015, The Journal of chemical physics.

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems

D. Presti, D. Truhlar, L. Gagliardi, 2019, The Journal of Physical Chemistry C.

Cluster and Nanoparticle Condensation and Evaporation Reactions. Thermal Rate Constants and Equilibrium Constants of Alm + Aln−m ↔ Aln with n = 2−60 and m = 1−8

D. Truhlar, Z. Li, 2008 .

Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

D. Truhlar, Àngels González-Lafont, T. Truong, 1991 .

Reaction-Path Dynamics in Redundant Internal Coordinates

D. Truhlar, Y. Chuang, 1998 .

Entropic Effects on the Free Energies of Clusters in Silane Plasmas

D. Truhlar, Jingjing Zheng, P. Seal, 2015 .

Large entropic effects on the thermochemistry of silicon nanodusty plasma constituents.

D. Truhlar, P. Seal, 2014, Journal of the American Chemical Society.

Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy.

D. Truhlar, Ying Wang, J. Bao, 2021, Journal of the American Chemical Society.

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

Hannah R. Leverentz, D. Truhlar, Xuefei Xu, 2014, Accounts of chemical research.

Supercomputer Chemistry Structure, Dynamics, and Biochemical Applications

T. Lybrand, D. Truhlar, J. Almlöf, 1990 .

Carbon Tunneling from a Single Quantum State

Titus V. Albu, P. S. Zuev, D. Truhlar, 2003, Science.

Ab Initio Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions

B. C. Garrett, D. Truhlar, J. Bowman, 1986 .

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

M. Gordon, P. Hiberty, S. Shaik, 2019, Angewandte Chemie.

Vibrational Energy Transfer and Collision-Induced Dissociation in O+O2 Collisions

D. Truhlar, T. Schwartzentruber, M. Grover, 2019, Journal of Thermophysics and Heat Transfer.

Efficient Approach to Reactive Molecular Dynamics with Accurate Forces.

D. Truhlar, M. Higashi, 2009, Journal of chemical theory and computation.

Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria [Erratum to document cited in CA115(19):207215n]

C. Cramer, D. Truhlar, 1991 .

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models.

C. Cramer, D. Truhlar, A. Marenich, 2012, The journal of physical chemistry letters.

Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atom.

D. Truhlar, J. Pu, 2005, The journal of physical chemistry. A.

Oscillators with quartic anharmonicity: Approximate energy levels

D. Truhlar, 1971 .

Application of the finite‐difference boundary value method to the calculation of Born–Oppenheimer vibrational eigenenergies for the double‐minimum E,F1Σ+g state of the hydrogen molecule

D. Truhlar, William Daniel Tarara, 1976 .

Size-selective supramolecular chemistry in a hydrocarbon nanoring.

D. Truhlar, Yan Zhao, 2007, Journal of the American Chemical Society.

SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting fermi resonance

D. Truhlar, Todd C. Thompson, 1980 .

Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.

D. Truhlar, Bo Wang, 2012, Journal of chemical theory and computation.

Surface diffusion of H, D, and T on a metal surface: The role of metal motions in the kinetic isotope effects

D. Truhlar, T. Truong, 1988 .

Wigner distribution trajectory method for collision induced dissociation

D. Truhlar, J. Gray, 1982 .

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Kristin A. Persson, Justin M. Notestein, D. Truhlar, 2022, npj Computational Materials.

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Matthew K. Horton, Kristin A. Persson, Andrew S. Rosen, 2021, npj Computational Materials.

Reaction of SO2 with OH in the atmosphere.

D. Truhlar, J. Bao, Bo Long, 2017, Physical chemistry chemical physics : PCCP.

Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability.

C. Cramer, D. Truhlar, A. Marenich, 2013, Journal of chemical theory and computation.

Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds.

D. Truhlar, Xuefei Xu, 2011, Journal of chemical theory and computation.

Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry

D. Truhlar, J. Bao, Bo Long, 2019, Nature Communications.

Convergence of L2 methods for scattering problems

D. Truhlar, G. Staszewska, 1987 .

Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry.

D. Truhlar, J. Bao, Bo Long, 2018, Journal of the American Chemical Society.

Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water.

D. Truhlar, J. Bao, Bo Long, 2016, Journal of the American Chemical Society.

The effect of a conical intersection on cross sections for collision‐induced dissociation

C. Mead, D. Truhlar, N. Blais, 1988 .

Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation

Yinan Shu, D. Truhlar, Yinan Shu, 2018, Chemical Physics.

Adiabatic Polarization Potentials for the Water and Nitrogen Molecules. A Comparison of Large and Small Basis Sets

D. Truhlar, D. Dixon, D. Weil, 1981 .

Tunneling in the Presence of a Bath: A Generalized Transition State Theory Approach

B. C. Garrett, Yi Ping Liu, D. Truhlar, 1994 .

Electronically nonadiabatic trajectories: Continuous surface switching II

D. Truhlar, Michael D. Hack, 2001 .

Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion.

F. Zhang, D. Truhlar, Zhandong Wang, 2017, Journal of the American Chemical Society.

Implementation of Coherent Switching with Decay of Mixing into the SHARC program.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2020, Journal of chemical theory and computation.

Reaction-path interpolation models for variational transition state theory

B. C. Garrett, D. Truhlar, Nancy J. Kilpatrick, 1983 .

On the multidimensional surface intersection problem and classical trajectory surface hopping

C. Mead, D. Truhlar, 1986 .

Energy Transfer through Exciplex Funnel States

D. Truhlar, D. Schwenke, S. L. Mielke, 1993 .

Partial widths of feshbach funnel resonances in the Na(3p) · H2 exciplex

D. Truhlar, D. Schwenke, S. L. Mielke, 1993 .

Erratum: A new diabatic representation of the coupled potential energy surfaces for Na(3p2P)+H2→Na(3s2S)+H2 or NaH+H [J. Chem. Phys. 96, 2895 (1992)]

D. Truhlar, P. Halvick, 1994 .

Variational transition states for ion–molecule reactions

D. Truhlar, 1985 .

Coupled-surface investigation of the photodissociation of NH3(A): effect of exciting the symmetric and antisymmetric stretching modes.

D. Truhlar, A. Jasper, Rosendo Valero, 2009, The Journal of chemical physics.

Statistical model for nonadiabatic decay of an exciplex strongly coupled to a dissociative continuum

D. Truhlar, M. Topaler, 1997 .

Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ)

Donald G. Truhlar, D. Truhlar, N. Blais, 1983 .

A new diabatic representation of the coupled potential energy surfaces for Na(3p 2P)+H2→Na(3s 2S)+H2 or NaH+H

D. Truhlar, P. Halvick, 1992 .

Monte Carlo trajectories: Alignment of HBr rotational angular momentum as a function of scattering angle for the reaction H+Br2→HBr+Br

D. Truhlar, N. Blais, 1977 .

Improved parametrization of diatomics‐in‐molecules potential energy surface for Na(3p 2P)+H2 → Na(3s 2S)+H2

B. C. Garrett, D. Truhlar, N. Blais, 1983 .

Legendre moment method for calculating differential scattering cross sections from classical trajectories with Monte Carlo initial conditions

D. Truhlar, N. Blais, 1977 .

Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites.

Craig M. Brown, D. Truhlar, J. Long, 2014, Nature chemistry.

Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactions.

D. Truhlar, Yan Zhao, 2008, Physical chemistry chemical physics : PCCP.

Homogeneous nucleation with magic numbers: aluminum.

D. Truhlar, S. Girshick, P. Agarwal, 2009, The Journal of chemical physics.

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

D. Truhlar, Jingjing Zheng, J. Bao, 2016, Journal of the American Chemical Society.

Including Tunneling in Non-Born-Oppenheimer Simulations.

D. Truhlar, Jingjing Zheng, R. Meana-Pañeda, 2014, The journal of physical chemistry letters.

Effective Electrochemical Charge Storage in the High-Lithium Compound Li8ZrO6

A. Stein, D. Truhlar, K. Wiaderek, 2019, ACS Applied Energy Materials.

Embedded diatomics-in-molecules: a method to include delocalized electronic interactions in the treatment of covalent chemical reactions at metal surfaces

B. C. Garrett, D. Truhlar, T. Truong, 1989 .

Entropic contributions to free energies of solvation

C. Cramer, D. Truhlar, D. Giesen, 1994 .

Computational Linker Design for Highly Crystalline Metal–Organic Framework NU-1000

D. Truhlar, Wei Liu, 2017 .

A Six-Body Potential Energy Surface for the SN2 Reaction ClN-(g) + CH3Cl(g) and a Variational Transition-State-Theory Calculation of the Rate Constant

D. Truhlar, S. C. Tucker, 1990 .

Molecular modeling of solvation. Cl−(D2O)

D. Truhlar, Àngels González-Lafont, R. Steckler, 1991 .

Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases.

D. Truhlar, Yan Zhao, 2006, The journal of physical chemistry. A.

Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2022, Journal of chemical theory and computation.

Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

D. Truhlar, I. Choudhuri, Indrani Choudhuri, 2020, Molecules.

Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional

D. Truhlar, Shuping Huang, Pragya Verma, 2017 .

New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules.

D. Truhlar, Nathan E. Schultz, 2005, Journal of chemical theory and computation.

Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion-silane and silylene anion-silane polymerization reactions.

D. Truhlar, P. Seal, J. Bao, 2015, Physical chemistry chemical physics : PCCP.

Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical.

D. Truhlar, Jingjing Zheng, Gbenga A. Oyedepo, 2015, The journal of physical chemistry. A.

Benchmark Ab initio calculations of the barrier height and transition-state geometry for hydrogen abstraction from a phenolic antioxidant by a peroxy radical and its use to assess the performance of density functionals

D. Truhlar, O. Tishchenko, 2012 .

Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments

D. Truhlar, B. Lynch, 2004 .

Improved coefficients for the scaling all correlation and multi-coefficient correlation methods

D. Truhlar, Patton L. Fast, Christine M. Tratz, 1999 .

Entropic Effects on the Dynamical Bottleneck Location and Tunneling Contributions for C2H4 + H → C2H5: Variable Scaling of External Correlation Energy for Association Reactions

D. Truhlar, Àngels González-Lafont, J. Villá, 1998 .

Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.

Hannah R. Leverentz, D. Truhlar, H. Leverentz, 2008, The journal of physical chemistry. A.

Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions.

J. Hupp, Ana E. Platero‐Prats, D. Truhlar, 2016, Journal of the American Chemical Society.

State-to-state cross sections for elastic and inelastic electron scattering by N2 at 20-35 eV, including resonant enhancement of vibrational excitation

D. Truhlar, K. Onda, 1980 .

Erratum: Small representative benchmarks for thermochemical calculations (J. Phys. Chem. A (2003) 107A, (8997))

D. Truhlar, B. Lynch, 2004 .

Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework

C. Cramer, D. Truhlar, Jingyun Ye, 2018, The Journal of Physical Chemistry C.

Calcium Vapor Adsorption on the Metal–Organic Framework NU-1000: Structure and Energetics

Haoyu S. Yu, Wei Zhang, J. Hupp, 2016 .

Unexpected "Spontaneous" Evolution of Catalytic, MOF-Supported Single Cu(II) Cations to Catalytic, MOF-Supported Cu(0) Nanoparticles.

Zoha H. Syed, J. Hupp, D. Truhlar, 2020, Journal of the American Chemical Society.

Reactive and Nonreactive Collisions between NO(X2Π) and O(3P) under Hyperthermal Conditions.

D. Truhlar, D. Lu, Hua Guo, 2022, The journal of physical chemistry. A.

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine.

D. Truhlar, L. Gagliardi, Chen Zhou, 2019, Physical chemistry chemical physics : PCCP.

Variational transition state theory calculations of thermal rate coefficients for the O(3P)+HCl reaction

R. Wyatt, D. Truhlar, T. C. Allison, 1998 .

Thermal and state‐selected rate constant calculations for O(3p) + H2 → OH + H and isotopic analogs

B. C. Garrett, D. Truhlar, B. Garrett, 1986 .

Kinetic isotope effects in the Mu+H2 and Mu+D2 reactions: Accurate quantum calculations for the collinear reactions and variational transition state theory predictions for one and three dimensions

B. C. Garrett, D. Bondi, D. Clary, 1982 .

Evaluation of dynamical approximations for calculating the effect of vibrational excitation on reaction rates. O+H2(n=0,1)↔OH(n=0,1)+H

B. C. Garrett, D. Truhlar, J. Bowman, 1986 .

Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics

B. C. Garrett, D. Truhlar, 1991 .

Variational reactive scattering calculations: computational optimization strategies

D. Truhlar, D. Schwenke, S. L. Mielke, 1991 .

Control of chemical reactivity by quantized transition states

R. Friedman, D. Truhlar, D. Schwenke, 1992 .

Test of the accuracy of small‐curvature and minimum‐energy reference paths for parametrizing the search for least‐action tunneling paths: (H,D)+H’Br→(H,D)Br+H’

B. C. Garrett, Gillian C. Lynch, D. Truhlar, 1989 .

Model potentials for electron scattering: Converged close coupling calculations for the differential cross section for e−N2 at 30–50 eV

D. Truhlar, K. Onda, 1978 .

The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects

D. Truhlar, A. Kuppermann, J. Dwyer, 1977 .

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks

J. Hupp, C. Cramer, D. Truhlar, 2019, ACS Catalysis.

Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions.

D. Truhlar, Jingjing Zheng, M. Coote, 2013, The Journal of organic chemistry.

Reply to Comment on “A Universal Approach to Solvation Modeling”

C. Cramer, D. Truhlar, 2009 .

Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria

C. Cramer, D. Truhlar, 1991 .

New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures

C. Cramer, D. Truhlar, Jason D. Thompson, 2004 .

Li8MnO6: A Novel Cathode Material with Only Anionic Redox.

A. Stein, D. Truhlar, Z. Hou, 2022, ACS applied materials & interfaces.

Completely L2 Golden Rule method for resonance energies and widths

D. Truhlar, S. C. Tucker, 1987 .

Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model

B. C. Garrett, G. Schatz, D. Truhlar, 1981 .

Erratum: Stabilization calculations of resonance energies for chemical reactions [J. Chem. Phys. 76, 1790 (1982)]

D. Truhlar, Todd C. Thompson, 1982 .

Semiclassical vibrationally adiabatic model for resonances in reactive collisions

B. C. Garrett, D. Truhlar, 1982 .

Semiclassical self-consistent-field method for reactive resonances

B. C. Garrett, D. Truhlar, 1982 .

Trajectory calculations and converged quantum cross sections for D + H2(υ = 1, j = 1, Erel = 1.02 eV) → HD(υ′ = 1, j′) + H on a new potential energy surface

D. Truhlar, D. Schwenke, S. L. Mielke, 1992 .

Screened Electrostatically Embedded Many-Body Method

Jeremy O. B. Tempkin, D. Truhlar, H. Leverentz, 2011 .

Localized Active Space Pair-Density Functional Theory.

C. Cramer, D. Truhlar, L. Gagliardi, 2021, Journal of chemical theory and computation.

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization.

J. Hupp, C. Cramer, D. Truhlar, 2018, Journal of the American Chemical Society.

CRATE: A Package Supporting CHARMMRATE, which is a Module of CHARMM that Interfaces it to POLYRATE

D. Truhlar, Jiali Gao, C. Alhambra, 2006 .

Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H

D. Kouri, J. H. Zhang, D. Truhlar, 1987 .

Variational transition state theory and tunneling calculations of potential energy surface effects on the reaction of O(3P) with H2

B. C. Garrett, D. Truhlar, K. Runge, 1985 .

Erratum: Monte Carlo trajectories: The reaction H+Br2→HBr+Br

D. Truhlar, N. Blais, 1976 .

Improved potential energy surfaces for the reaction O(3P)+H2→OH+H

B. C. Garrett, D. Truhlar, T. Joseph, 1988 .

Stabilization calculations of resonance energies for chemical reactions

D. Truhlar, Todd C. Thompson, 1982 .

Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H(2) and H + H(2).

B. C. Garrett, D. Truhlar, B. Garrett, 1979, Proceedings of the National Academy of Sciences of the United States of America.

Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

B. C. Garrett, D. Truhlar, B. Garrett, 1979 .

Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions

D. Truhlar, 1979 .

Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations

Haoyu S. Yu, D. Truhlar, Wei Zhang, 2019, The Journal of Physical Chemistry C.

Role of a Modulator in the Synthesis of Phase-Pure NU-1000.

Connie C. Lu, D. Truhlar, R. L. Penn, 2017, ACS applied materials & interfaces.

Synthetic Access to Atomically Dispersed Metals in Metal-Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach

J. Hupp, D. Truhlar, O. Farha, 2016 .

Solvation Modeling in Aqueous and Nonaqueous Solvents. New Techniques and a Reexamination of the Claisen Rearrangement.

Gillian C. Lynch, G. D. Hawkins, D. Liotard, 1995 .

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

D. Truhlar, Arup Sarkar, Laura Gagliardi, 2022, JACS Au.

Modeling free energies of solvation in olive oil.

D. Levitt, C. Cramer, D. Truhlar, 2008, Molecular pharmaceutics.

Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) α-Quartz Exposed to Atomic and Molecular Oxygen

D. Truhlar, T. Schwartzentruber, R. Meana-Pañeda, 2015 .

Oxidation of ethane to ethanol by nitrous oxide in a metal – organic framework with coordinatively-unsaturated iron ( II ) sites

Craig M. Brown, D. Truhlar, J. Long, 2022 .

Computational Electrochemistry: The Aqueous Ru 3+ jRu 2+ Reduction Potential

C. Cramer, D. Truhlar, A. Marenich, 2007 .

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

D. Truhlar, M. Hermes, Laura Gagliardi, 2022, Journal of chemical theory and computation.

Extended separated-pair approximation for transition metal potential energy curves.

D. Truhlar, L. Gagliardi, Shuhang J Li, 2020, The Journal of chemical physics.

Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine.

D. Truhlar, Kelsey A. Parker, 2020, The Journal of chemical physics.

Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation

D. Truhlar, T. Schwartzentruber, M. Grover, 2018 .

Potential energy surfaces of quintet and singlet O4.

D. Truhlar, Ke R. Yang, Z. Varga, 2017, The Journal of chemical physics.

B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule.

D. Truhlar, Z. Varga, 2015, Inorganic chemistry.

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole.

Shaohong L Li, Chad E. Hoyer, D. Truhlar, 2015, The journal of physical chemistry letters.

Singlet–triplet competition in the low-lying energy states of C4O4−nSn (n = 1–3) molecules

D. Truhlar, Z. Varga, 2015, Structural Chemistry.

Quasiclassical trajectory analysis of the N2 + N2 reaction using a new ab initio potential energy surface

G. Candler, D. Truhlar, Ke R. Yang, 2014 .

Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks

C. Cramer, D. Truhlar, J. Sauer, 2020 .

Geometry Optimization with an Infinite Basis Set

D. Truhlar, Y. Chuang, 1999 .

Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu Nanoparticles in UiO-66

D. Truhlar, M. Neurock, Jingyun Ye, 2022, The Journal of Physical Chemistry C.

Deuterium kinetic isotope effects and their temperature dependence in the gas-phase S{sub N}2 reactions X{sup -} + CH{sub 3}Y {yields} CH{sub 3}X + Y{sup -} (X, Y = Cl, Br, I)

D. Truhlar, Wei-Ping Hu, Wei‐Ping Hu, 1995 .

Multistructural variational transition state theory: kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures and torsional anharmonicity.

D. Truhlar, Xuefei Xu, Tao Yu, 2012, The journal of physical chemistry. A.

Lowering of Reaction Rates by Energetically Favorable Hydrogen Bonding in the Transition State. Degradation of Biofuel Ketohydroperoxides by OH.

D. Truhlar, Zhanjun Cheng, Zhandong Wang, 2022, Journal of the American Chemical Society.

Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible.

D. Truhlar, Xuefei Xu, Wei Ren, 2020, Angewandte Chemie.

Analytic gradients for compressed multistate pair-density functional theory

R. Lindh, D. Truhlar, M. Hermes, 2022, Molecular Physics.

Effect of rotational excitation on state-to-state differential cross sections : D+H2→HD+H

D. Kouri, D. Truhlar, D. Schwenke, 1990 .

Dependence of reaction attributes, including differential cross sections and resonance features, on changes in the potential energy surface for the F+D2 reaction

D. Truhlar, R. Walker, N. Blais, 1984 .

Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H

B. C. Garrett, D. Clary, D. Truhlar, 1983 .

Temperature dependence of the activation energy: D+H2

B. C. Garrett, D. Truhlar, N. Blais, 1982 .

Reaction, Dissociation, and Energy Transfer as a Function of Initial State for H + H2 on an Accurate Ab Initio Potential Energy Surface

D. Truhlar, N. Blais, 1981 .

Direct-Mode Chemical Reactions II: Classical Theories

D. Truhlar, D. Dixon, 1979 .

Test of trajectory calculations against quantum mechanical state-to-state and thermal collinear reaction rates for H + Cl2 → HCl + Cl

D. Truhlar, M. Baer, J. Gray, 1979 .

Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2 →HCl + Cl

D. Truhlar, J. Duff, J. Merrick, 1976 .

Classical S matrix: Application of the Bessel uniform approximation to a chemical reaction☆

D. Truhlar, J. Duff, 1976 .

Mixing of ionic and covalent configurations for sodium hydride, potassium hydride, and hydromagnesium(1+). Potential energy curves and couplings between molecular states

R. W. Numrich, D. Truhlar, 1975 .

Intermediate coupling probability matrix approach to chemical reactions. Dependence of the reaction cross section for potassium + hydrochloric acid .far. potassium chloride + hydrogen on initial translational and vibrational energy

D. Truhlar, 1975 .

Enhancement of the Reaction Cross Section of He+H2+→HeH++H by Vibrational Excitation of H2+ According to the Statistical Phase‐Space Theory

D. Truhlar, 1972 .

Application of the statistical phase space theory to reactions of atomic hydrogen with deuterium halides

D. Truhlar, A. Kuppermann, 1969 .

Statistical Phase‐Space Theory of the Reaction C+ + D2 Including Threshold Behavior

D. Truhlar, 1969 .

Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1980 .

Converged three‐dimensional quantum mechanical reaction probabilities for the F+H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces

Gillian C. Lynch, D. Kouri, D. Truhlar, 1991 .

Spectroscopic analysis of transition state energy levels: Bending–rotational spectrum and lifetime analysis of H3 quasibound states

Omar A. Sharafeddin, D. Kouri, D. Truhlar, 1989 .

Semiclassical variational transition state calculations for the reactions of H and D with thermal and vibrationally excited H2

B. C. Garrett, A. Varandas, D. Truhlar, 1986 .

An improved potential energy surface for F+H2→HF+H and H+H′F→HF+H′

F. B. Brown, B. C. Garrett, D. Truhlar, 1985 .

Characterization of exit‐channel barriers for chemical reactions producing specific vibrational states

B. C. Garrett, D. Truhlar, R. Walker, 1984 .

Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules

B. C. Garrett, D. Truhlar, B. Garrett, 1979 .

Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions

B. C. Garrett, D. Truhlar, B. Garrett, 1979 .

Interpretation of ortho–para hydrogen conversion

D. Truhlar, 1976 .

Quasiclassical trajectory calculation of the state‐specified differential cross sections and opacity functions for F+H2 → HF(v′)+H

D. Truhlar, N. Blais, 1982 .

Quasiclassical predictions of final vibrational state distributions in reactive and nonreactive collisions

D. Truhlar, 2009 .

Detailed balance in quasiclassical trajectory calculations of thermal rate constants for chemical reactions

B. C. Garrett, D. Truhlar, J. Gray, 1979 .

Monte Carlo trajectory study of Ar+H2 collisions. II. Vibrational and rotational enhancement of cross sections for dissociation

D. Truhlar, N. Blais, 1977 .

Die photochemische Bildung des Chlorwasserstoffs - Dynamics of Cl + H2 ⇌ HCl + H on a new potential energy surface: The photosynthesis of hydrogen chloride revisited 100 years after Max Bodenstein

M. Gordon, D. Truhlar, D. Schwenke, 1996 .

A separable rotation approximation for the calculation of chemical reaction rates

Gillian C. Lynch, D. Truhlar, D. Schwenke, 1993 .

A high‐barrier potential energy surface for F+H2→HF+H

B. C. Garrett, D. Truhlar, R. Steckler, 1985 .

Rotational energy transfer in collisions of internally excited molecules. Effect of initial conditions and potential energy surface

D. Truhlar, D. Thompson, N. Blais, 1983 .

Resonances in electron-molecule scattering, van der Waals complexes, and reactive chemical dynamics

D. Truhlar, 1984 .

Kinetics of the Toluene Reaction with OH Radical

D. Truhlar, Xuefei Xu, R. Zhang, 2019, Research.

Algebraic Variational Methods in Scattering Theory

D. Truhlar, Richard L. Smith, J. Abdallah, 2007 .

A multiproperty empirical potential energy surface for the reaction H+Br2→HBr+Br

D. Truhlar, N. Blais, 1985 .

Monte Carlo trajectory study of Ar+H2 collisions: Thermally averaged vibrational transition rates at 4500 °K

D. Truhlar, J. Duff, N. Blais, 1979 .

Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion.

D. Truhlar, Zhandong Wang, L. Xing, 2019, Journal of the American Chemical Society.

Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal.

D. Truhlar, Tao Yu, Ewa Papajak, 2012, The Journal of chemical physics.

Effects of (18)O isotopic substitution on the rotational spectra and potential splitting in the OH-OH2 complex: improved measurements for (16)OH-(16)OH2 and (18)OH-(18)OH2, new measurements for the mixed isotopic forms, and ab initio calculations of the (2)A'-(2)A" energy separation.

Erik M. Grumstrup, D. Truhlar, Erin E. Dahlke, 2008, The Journal of chemical physics.

Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam.

D. Truhlar, S. Nangia, 2006, The Journal of chemical physics.

Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: the importance of internal hydrogen bonding at the transition state.

D. Truhlar, O. Tishchenko, S. Ilieva, 2010, The Journal of chemical physics.

Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix.

D. Truhlar, Dayou Zhang, 2021, Journal of chemical theory and computation.

Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

D. Truhlar, L. Gagliardi, Meagan S. Oakley, 2021, Molecules.

Controversial electronic structures and energies of Fe2, Fe 2 (+), and Fe 2 (-) resolved by RASPT2 calculations.

Chad E. Hoyer, D. Truhlar, L. Gagliardi, 2014, The Journal of chemical physics.

Monte Carlo trajectory calculations of the energy of activation for collision‐induced dissociation of H2 by Ar as a function of rotational energy

D. Truhlar, N. Blais, 1981 .

Ab initio calculation of the vibrational energy transfer rate of H 2 in Ar using Monte Carlo classical trajectories and the forced quantum oscillator model

D. Truhlar, N. Blais, 1978 .

Perspective on “Principles for a direct SCF approach to LCAO-MO ab initio calculations”

D. Truhlar, 2000 .

Variational transition state theory calculations of the reaction rates of F with H2, D2, and HD and the intermolecular and intramolecular kinetic isotope effects

B. C. Garrett, D. Truhlar, R. Steckler, 1985 .

Stabilization calculations of resonance energies for the coplanar reactions H+FH and H+H2

D. Truhlar, Jack G. Lauderdale, 1986 .

Rational fraction analytic continuation method for complex resonance energies in multidimensional systems

D. Thirumalai, D. Truhlar, Todd C. Thompson, 1984 .

Probability densities for quantum-mechanical collision resonances in reactive scattering

D. Truhlar, Todd C. Thompson, 1983 .

New method for estimating widths of scattering resonances from real stabilization graphs

D. Truhlar, Todd C. Thompson, 1982 .

Interpretation and temperature dependence of the energy of activation for the reactions H + Cl2, H2 + I, H + H2, and isotopic analogs☆

D. Truhlar, J. Gray, 1978 .

Reactive Scattering Cross Sections III: Quasiclassical and Semiclassical Methods

Donald G. Truhlar, D. Truhlar, J. Muckerman, 1979 .

Tests of the quasiclassical trajectory cross-correlation moment method against accurate quantum dynamics for V-V energy transfer in HF-HF collisions

D. Thirumalai, M. Coltrin, D. Truhlar, 1983 .

Monte Carlo trajectory study of Ar+H2: Vibrational selectivity of dissociative collisions at 4500°K and the characteristics of dissociation under equilibrium conditions

D. Truhlar, N. Blais, 1979 .

Interpretation of the activation energy

D. Truhlar, 1978 .

Quasiclassical trajectory (and variational transition state theory) study of the rates and temperature‐dependent activation energies of the reactions Mu+H2 (completely thermal) and H, D, and Mu+H2 (v=0, j=2)

B. C. Garrett, D. Truhlar, N. Blais, 1983 .

Multiparticle Quantum Scattering with Applications to Nuclear Atomic and Molecular Physics

B. Simon, D. Truhlar, Barry Simon, 1997 .

Quantum mechanical reaction rate constants by vibrational configuration interaction. Application to the OH + H2 Æ H2O + H reaction as a function of temperature

D. Truhlar, A. Chakraborty, 2004 .

Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born–Oppenheimer systems: Application to HNCO(S0,S1)

D. Truhlar, Hisao Nakamura, 2003 .

Anab initio potential energy surface and dynamics calculations for vibrational excitation of I2 by He

F. B. Brown, D. Truhlar, D. Schwenke, 1985 .

On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking.

Rebecca K. Carlson, D. Truhlar, L. Gagliardi, 2017, The journal of physical chemistry. A.

Bioinspired mechanically interlocking holey graphene@SiO2 anode

D. Truhlar, Xiaobin Liao, J. Mao, 2022, Interdisciplinary Materials.

Quantum dynamics of chemical reactions by converged algebraic variational calculations

D. Kouri, D. Truhlar, D. Schwenke, 1990 .

Density functional study of methyl radical association kinetics.

D. Truhlar, Jingjing Zheng, Shuxia Zhang, 2008, The journal of physical chemistry. A.

Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Chloride

D. Truhlar, Wei-Ping Hu, Wei‐Ping Hu, 1994 .

Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs

B. C. Garrett, D. Truhlar, J. Connor, 1980 .

Converged three-dimensional quantum mechanical reaction probabilities and delay times for the F+H2 reaction on a potential energy surface with a realistic exit valley

D. Kouri, D. Truhlar, C. Yu, 1989 .

Improved canonical variational theory for chemical reaction rates. Classical mechanical theory and applications to collinear reactions

B. C. Garrett, D. Truhlar, 1980 .

Application of variational transition-state theory and the unified statistical model to H + Cl/sub 2/. -->. HCl + Cl

B. C. Garrett, D. Truhlar, R. S. Grev, 1980 .

SEMICLASSICAL TUNNELING CALCULATIONS

B. C. Garrett, D. Truhlar, B. Garrett, 1979 .

Tests of approximation schemes for vibrational energy levels and partition functions for triatomics: H2O and SO2

D. Truhlar, J. Overend, A. D. Isaacson, 1981 .

Monte Carlo trajectory study of Ar+H2 collisions. I. Potential energy surface and cross sections for dissociation, recombination, and inelastic scattering

D. Truhlar, N. Blais, 1976 .

Comparison of quasiclassical trajectory calculations to accurate quantum mechanics for state‐to‐state partial cross sections at low total angular momentum for the reaction D+H2→HD+H

D. Kouri, D. Truhlar, D. Schwenke, 1989 .

Product state distributions for inelastic and reactive H + D2 collisions as functions of collision energy

D. Truhlar, N. Blais, 1985 .

An approximate potential energy surface for HeI2 collisions

D. Truhlar, D. Schwenke, 1983 .

Third body efficiencies for collision‐induced dissociation of diatomics. Rate coefficients for H+H2→3H

D. Truhlar, N. Blais, 1983 .

Quasiclassical trajectory studies of vibrational enhancement of collision-induced dissociation in collinear collisions

D. Truhlar, J. Gray, Gerald A. Fraser, 1979 .

Monte Carlo trajectory study of Ar + H2 collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation

D. Truhlar, J. Kiefer, N. Blais, 1979 .

Assessment of multicoefficient correlation methods, second-order Møller-Plesset perturbation theory, and density functional theory for H3O(+)(H2O)n (n = 1-5) and OH(-)(H2O)n (n = 1-4).

D. Truhlar, Erin E. Dahlke, Michelle A Orthmeyer, 2008, The journal of physical chemistry. B.

Consistent analytic representation of the two lowest potential energy surfaces for Li3, Na3, and K3

C. Mead, G. Izmirlian, D. Truhlar, 1985 .

Use of contracted basis functions in algebraic variational scattering calculations

D. Truhlar, J. Abdallah, 1974 .

Effect of energy dependence of the density of states on pressure-dependent rate constants.

D. Truhlar, J. Bao, 2018, Physical chemistry chemical physics : PCCP.

Analysis of the resonance in H+D2→HD (ν′=3) + D

R. Friedman, D. Truhlar, T. C. Allison, 2000 .

State-selected chemical reaction dynamics at the S matrix level - Final-state specificities of near-threshold processes at low and high energies

D. Truhlar, D. Schwenke, D. Chatfield, 1992 .

Benchmark calculations of thermal reaction rates. I. Quantal scattering theory

D. Truhlar, D. Schwenke, D. Chatfield, 1991 .

The final state and velocity distribution of the reaction D+H2→HD+H as a function of scattering angle

D. Truhlar, N. Blais, 1988 .

A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations

D. Truhlar, D. Schwenke, 1988 .

Converged close coupling calculations for V-V energy transfer: 2HF(v=1)→HF(v=2)+HF(v=0)

D. Truhlar, D. Schwenke, 1986 .

Test of variational transition state theory against accurate quantal results for a reaction with very large reaction‐path curvature and a low barrier

B. C. Garrett, D. Truhlar, A. Kuppermann, 1984 .

Thermochemical kinetics of hydrogen-atom transfers between methyl, methane, ethynyl, ethyne, and hydrogen.

D. Truhlar, Jingjing Zheng, Yan Zhao, 2007, The journal of physical chemistry. A.

Nearly Encounter-Controlled Reactions: The Equivalence of the Steady-State and Diffusional Viewpoints.

D. Truhlar, 1985 .

Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction

D. Truhlar, J. Pu, 2002 .

Dynamics of the Simplest Chlorine Atom Reaction: An Experimental and Theoretical Study

D. Truhlar, D. Schwenke, N. Balucani, 1996, Science.

Converged quantum dynamics calculations for the F+H2 reaction on the well‐studied M5 potential‐energy surface

D. Kouri, D. Truhlar, C. Yu, 1989 .

Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data.

Jun Shen, P. Piecuch, D. Truhlar, 2017, The Journal of chemical physics.

Machine-Learned Energy Functionals for Strongly Correlated Systems

D. Truhlar, L. Gagliardi, Daniel S King, 2021 .

Quantitative Kinetics of HO2 Reactions with Aldehydes in the Atmosphere: High-Order Dynamic Correlation, Anharmonicity, and Falloff Effects Are All Important.

D. Truhlar, Bo Long, Yu Xia, 2022, Journal of the American Chemical Society.

Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform.

D. Truhlar, Xuefei Xu, R. Zhang, 2022, The journal of physical chemistry. A.

Importance of quartic anharmonicity for bending partition functions in transition-state theory

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1979 .

Test of Bond-Order Methods for Predicting the Position of the Minimum-Energy Path for Hydrogen Atom Transfer Reactions

D. Truhlar, 1972 .

Generalized newton variational principle–ℒ︁2 amplitude density treatment of the 3‐dimensional quantal reaction F + H2 → HF(vf) + H: Comparison of reaction probabilities and state‐to‐state collisional delay times for zero and nonzero total angular momentum

D. Kouri, D. Truhlar, C. Yu, 2009 .

A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

Gillian C. Lynch, D. Truhlar, D. Schwenke, 1993 .

Variational Transition State Theory in the Treatment of Hydrogen Transfer Reactions

B. C. Garrett, D. Truhlar, B. Garrett, 2007 .

Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatment.

Benjamin A. Ellingson, D. Truhlar, J. Pu, 2007, The journal of physical chemistry. A.

Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution

D. Truhlar, K. Brown, M. Sullivan, 1998 .

Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

D. Presti, D. Truhlar, L. Gagliardi, 2018 .

MIDIX basis set for the lithium atom: Accurate geometries and atomic partial charges for lithium compounds with minimal computational cost

P. Winget, D. Truhlar, Jason D. Thompson, 2001 .

Modeling Free Energies of Solvation and Transfer

G. D. Hawkins, C. Cramer, D. Truhlar, 1998 .

Aggregation of alkyllithiums in tetrahydrofuran.

C. Cramer, D. Truhlar, L. M. Pratt, 2007, Journal of Organic Chemistry.

Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks

C. Cramer, D. Truhlar, S. Odoh, 2015 .

Erratum: Comment by Prof. Cramer, Mr. Hawkins and Prof. Truhlar in Faraday symposium 29 on potential-energy surfaces and organic reaction paths (Journal of the Chemical Society, Faraday Transactions (1994) 90 (1802-1804)

G. D. Hawkins, C. Cramer, D. Truhlar, 1994 .

Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction.

D. Truhlar, J. J. Bao, Thais R. Scott, 2022, The journal of physical chemistry. A.

Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory.

D. Truhlar, Dihua Wu, L. Gagliardi, 2022, Journal of chemical theory and computation.

Erratum: “Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies” [J. Chem. Phys.137, 244104 (2012)]

D. Truhlar, R. Peverati, Miho Isegawa, 2014 .

The Gaussian-2 method with proper dissociation, improved accuracy, and less cost

D. Truhlar, J. Corchado, M. Sánchez, 1999 .

J. Chem. Educ. 2004, 81, 596–604

C. Cramer, D. Truhlar, J. Bumpus, 2007 .

A Universal Approach to Solvation Modeling

C. Cramer, D. Truhlar, 2008 .

Single-root, real-basis-function method with correct branch-point structure for complex resonances energies

D. Truhlar, A. D. Isaacson, 1984 .

Transition‐Metal‐Doped M‐Li8ZrO6 (M: Mn, Fe, Co, Ni, Cu, Ce) as High‐Specific‐Capacity Li‐Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization.

A. Stein, D. Truhlar, Shuping Huang, 2016 .

Program for evaluation of non-exchange type integrals required in electron-atom scattering theory using slater-type orbitals as basis functions

D. Truhlar, Richard L. Smith, 1984 .

Application of the expansion technique of Harris and Michels to electron-hydrogen inelastic scattering

D. Truhlar, Richard L. Smith, 1972 .

Application of the quasiminimum principle to calculations on electron scattering by atomic hydrogen

D. Truhlar, Richard L. Smith, 1972 .

Dynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations

D. Truhlar, N. Balucani, L. Bañares, 2000 .

High-energy state-to-state quantum dynamics for D+H2 (v=j=1) → HD (v′=1, j′) + H

R. Friedman, D. Truhlar, D. Schwenke, 1992 .

Variational transition state theory. Primary kinetic isotope effects for atom transfer reactions

B. C. Garrett, D. Truhlar, B. Garrett, 1980 .

Stabilization calculations and probability densities for the well-studied collisional resonances in collinear F + H2, F + HD, and F + D2

D. Truhlar, Todd C. Thompson, 1984 .

Effect of phonon coupling on hydrogen tunneling rates at gas–surface interfaces

D. Truhlar, Steven E. Wonchoba, 1993 .

Global control of suprathreshold reactivity by quantized transition states

B. C. Garrett, R. Friedman, D. Truhlar, 1991 .

A new ab initio potential energy surface for H on Ru(0001) and its use for variational transition state theory and semiclassical tunneling calculations of the surface diffusion of H and D

J. Chelikowsky, M. Chou, D. Truhlar, 1990 .

Anharmonic force constants of polyatomic molecules. Test of the procedure for deducing a force field from the vibration-rotation spectrum

D. Truhlar, J. Overend, A. Jeannotte, 1976 .

Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)]

D. Truhlar, Ke R. Yang, Z. Varga, 2014 .

Erratum to "Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ". [J. Chem. Theory Comput. 5, 1197-1202 (2009)].

D. Truhlar, Jingjing Zheng, H. Leverentz, 2009 .

Assessment and Validation of the Electrostatically Embedded Many-Body Expansion for Metal-Ligand Bonding.

Elizabeth A. Amin, D. Truhlar, H. Leverentz, 2011, Journal of Chemical Theory and Computation.

Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)].

Chad E. Hoyer, D. Truhlar, L. Gagliardi, 2016, The Journal of chemical physics.

Study of mixture effects in the nonequilibrium kinetics of homonuclear diatomic dissociation and recombination

C. Lim, D. Truhlar, 1984 .

Generalized transition state theory and least-action tunneling calculations for the reaction rates of atomic hydrogen(deuterium) + molecular hydrogen(n = 1) .fwdarw. molecular hydrogen(hydrogen deuteride) + atomic hydrogen

B. C. Garrett, D. Truhlar, B. Garrett, 1985 .

Accurate calculations of the rate constants and kinetic isotope effects for tritium-substituted analogs of the atomic hydrogen + molecular hydrogen reaction

B. C. Garrett, D. Truhlar, R. S. Grev, 1983 .

Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K

B. C. Garrett, D. Truhlar, N. Blais, 1981 .

Erratum: Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules (The Journal of Physical Chemistry (1979) 83 (1079-1112))

B. C. Garrett, D. Truhlar, 1980 .

Correction. Accuracy of Tunneling Corrections to Transition State Theory for Thermal Rate Constants of Atom Transfer Reactions

B. C. Garrett, D. Truhlar, 1979 .

L2 golden rule method to calculate partial widths for the decay of resonance states

D. Truhlar, S. C. Tucker, 1988 .

Reaction-path hamiltonian model of partial widths for vibrationally elastic and inelastic decay of adiabatically trapped reactive resonances

B. C. Garrett, R. T. Skodje, D. Truhlar, 1984 .

Title: Computational Chemical Dynamics of Complex Systems Principal Investigator: Combustion and Low-temperature Oxidation Mechanisms of Biofuels and Related Systems

D. Truhlar, 2013 .

Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights.

D. Truhlar, I. Alecu, 2011, The journal of physical chemistry. A.

Comment on "Optical conversion of conical intersection to avoided crossing" by Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys., 2010, 12, 1239.

C. Mead, D. Truhlar, 2011, Physical chemistry chemical physics : PCCP.

Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins.

D. Truhlar, M. North, S. Bhattacharyya, 2010, The journal of physical chemistry. B.

Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions.

D. Truhlar, A. Fernández-Ramos, R. Meana-Pañeda, 2010, Journal of Chemical Theory and Computation.

Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase.

D. Truhlar, Jiali Gao, Shuhua Ma, 2005, Journal of the American Chemical Society.

How Should We Calculate Transition State Geometries for Radical Reactions? The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points

D. Truhlar, Y. Chuang, E. Coitiño, 2000 .

Internal-state nonequilibrium effects for a fast, second-order reaction

C. Lim, D. Truhlar, 1985 .

Steric effects and solvent effects on SN2 reactions.

C. Cramer, D. Truhlar, Yongho Kim, 2009, The journal of physical chemistry. A.

Cerium Metal-Organic Framework for Photocatalysis.

D. Truhlar, L. Gagliardi, Xin‐Ping Wu, 2018, Journal of the American Chemical Society.

Manual

D. Truhlar, Masahiro Higashi, 2020, Definitions.

What Causes Aqueous Acceleration of the Claisen Rearrangement

C. Cramer, D. Truhlar, 1992 .

Supervised learning of a chemistry functional with damped dispersion

D. Truhlar, Ying Wang, Yiwei Liu, 2022, Nature Computational Science.

Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals.

D. Truhlar, Pragya Verma, Ying Wang, 2022, Journal of chemical theory and computation.

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures.

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2018, Journal of the American Chemical Society.

B2N2O4: Prediction of a Magnetic Ground State for a Light Main‐Group Molecule.

D. Truhlar, Z. Varga, 2015 .

Quantum-dynamical characterization of reactive transition states

R. Friedman, D. Truhlar, D. Schwenke, 1991 .

Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics.

Rebecca K. Carlson, D. Truhlar, L. Gagliardi, 2016, Journal of chemical theory and computation.

Correction to Multiconfiguration Pair-Density Functional Theory.

Rebecca K. Carlson, J. Olsen, D. Truhlar, 2016, Journal of chemical theory and computation.

Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(4Su) + C2(a 3Πu) → CN(X 2Σ+) + C(3Pg) Reaction.

D. Truhlar, Junxiang Zuo, Dayou Zhang, 2022, Journal of chemical theory and computation.

Comment on Enhancement of the Reaction Cross Section of He+H2+→ HeH++H by Vibrational Excitation of H2+ and the Treatment of Nuclear Spin by the Statistical Phase‐Space Theory

D. Truhlar, A. Wagner, 1972 .

The muonic He atom and a preliminary study of the Heμ4+H2 reaction

B. C. Garrett, D. Truhlar, D. Arseneau, 2009 .

Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights.

D. Truhlar, Ewa Papajak, E. Papajak, 2011, Journal of chemical theory and computation.

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

C. Cramer, D. Truhlar, L. Kovarik, 2020, Nature Communications.

Low-Pressure Limit of Competitive Unimolecular Reactions.

D. Truhlar, Xuefei Xu, R. Zhang, 2020, Journal of the American Chemical Society.

How well can new-generation density functionals describe protonated epoxides where older functionals fail?

D. Truhlar, Yan Zhao, 2007, Journal of Organic Chemistry.

Time‐Reversal Invariance, Representations for Scattering Wavefunctions, Symmetry of the Scattering Matrix, and Differential Cross‐Sections

C. Mead, D. Truhlar, M. Brandt, 2007 .

Electron scattering by methane: Elastic scattering and rotational excitation cross sections calculated with ab initio interaction potentials

D. Thirumalai, D. Truhlar, D. Dixon, 1983 .

Comparison of classical simulations of the H + H2 reaction to accurate quantum mechanical state-to-state partial cross sections with total angular momenta J = 0-4 and to experiment for all J

D. Kouri, D. Truhlar, D. Schwenke, 1989 .

Test of Variational Transition State Theory and Multidimensional Semiclassical Transmission Coefficient Methods against Accurate Quantal Rate Constants for H + H2/HD, D + H2, and O + H2/D2/HD, Including Intra- and Intermolecular Kinetic Isotope Effects

B. C. Garrett, G. Schatz, D. Truhlar, 1986 .

Large tunneling effects in the migration of chemisorbed hydrogen on a metal

D. Truhlar, Jack G. Lauderdale, 1985 .

New approaches to the quantum-mechanical treatment of charge polarization in intermediate-energy electron scattering

D. Truhlar, K. Onda, 1980 .

The importance of polarization for electron scattering in the intermediate energy region

D. C. Cartwright, D. Truhlar, S. Trajmar, 1971 .

Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer

J. Bertrán, D. Truhlar, Àngels González-Lafont, 1998 .

A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory.

C. Cramer, D. Truhlar, Jason D. Thompson, 2003 .

Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

Gregory D. Hawkins, G. D. Hawkins, P. Winget, 2000 .

New methods for potential functions for simulating biological molecules

G. D. Hawkins, C. Cramer, D. Truhlar, 1997 .

Importance of long-range forces and short-range forces in electron scattering: Elastic scattering by N2 at 10 and 30 eV

D. Truhlar, M. Brandt, 1973 .

General method for removing resonance singularities in quantum mechanical perturbation theory

D. Truhlar, A. D. Isaacson, K. Kuhler, 1996 .

Potential energy surfaces for high-energy N + O2 collisions.

D. Truhlar, Hua Guo, Jun Li, 2021, The Journal of chemical physics.

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2008 .

Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters.

D. Truhlar, Erin E. Dahlke, 2006, The journal of physical chemistry. B.

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2.

D. Truhlar, L. Gagliardi, M. Klobukowski, 2018, The journal of physical chemistry. A.

Direct dynamics of a large complex hydrocarbon reaction system: The reaction of OH with exo-tricyclodecane (the main component of Jet Propellant-10)

D. Truhlar, Lu Gem Gao, Hongbo Ning, 2020 .

Tests of the semiclassical polarization approximation for electron scattering by helium and neon

D. Thirumalai, D. Truhlar, 1983 .

Energy-dependent polarization potential, dispersion-relation absorption potential, and matrix effective potential for electron-neon scattering at 10--100 eV

D. Thirumalai, D. Truhlar, 1982 .

Localized second-order optical potential for electron scattering in terms of imaginary-frequency susceptibilities

D. Thirumalai, D. Truhlar, S. Valone, 1982 .

Application of the matrix-effective-potential formalism to electron-neon scattering at 150 - 700-eV impact energy and comparison to optical-potential calculations

D. Thirumalai, D. Truhlar, 1982 .

Complex optical potential model for electron–molecule scattering, elastic scattering, and rotational excitation of H2 at 10–100 eV

D. Truhlar, D. Schwenke, G. Staszewska, 1984 .

Electron scattering by CO2 - Elastic scattering, rotational excitation, and excitation of the asymmetric stretch at 10 eV impact energy

D. Thirumalai, D. Truhlar, K. Onda, 1981 .

Quantum mechanical study of elastic scattering and rotational excitation of CO by electrons

D. Truhlar, K. Onda, 1980 .

Comparison of local‐exchange approximations for intermediate‐energy electron–molecule differential cross sections

D. Truhlar, K. Onda, 1980 .

Adiabatic polarization potentials for electron scattering by N2 and CO

D. Truhlar, F. A. Van-Catledge, 1978 .

Electron scattering by N2 at 5 and 10 eV: Rotational–vibrational close‐coupling calculations and crossed beam studies of vibrational excitation

D. Truhlar, A. Chutjian, S. Trajmar, 1976 .

Effects of the Pauli principle on electron scattering by open‐shell targets

D. Truhlar, M. Riley, 1976 .

Test of the infinite-order sudden approximation for electron scattering at intermediate energy☆

D. Truhlar, M. Brandt, 1976 .

Comment on “On the Longuet-Higgins phase and its relation to the electronic adiabatic–diabatic transformation angle” [J. Chem. Phys. 107, 2694 (1997)]

C. Mead, D. Truhlar, B. Kendrick, 1999 .

Simple Approximation of Core-Correlation Effects on Binding Energies

D. Truhlar, Patton L. Fast, 1999 .

COMPOSITION OF TRAJECTORY CALCULATIONS, TRANSITION STATE THEORY, QUANTUM MECHANICAL REACTION PROBABILITIES, AND RATE CONSTANTS FOR THE COLLINEAR REACTION ATOMIC HYDROGEN + MOLECULAR CHLORINE → HYDROCHLORIC ACID + ATOMIC CHLORINE

D. Truhlar, J. Duff, J. Merrick, 1977 .

Consistent van der Waals radii for the whole main group.

Rosendo Valero, Donald G Truhlar, Christopher J Cramer, 2009, The journal of physical chemistry. A.

Approximations for the exchange potential in electron scattering

Donald G. Truhlar, D. Truhlar, Merle E. Riley, 1975 .

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules.

F. Illas, D. Truhlar, Rosendo Valero, 2008, The Journal of chemical physics.

Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory.

F. Illas, D. Truhlar, Rosendo Valero, 2011, Journal of chemical theory and computation.

Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

C. Cramer, D. Truhlar, Jingyun Ye, 2018 .

Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization

C. Cramer, D. Truhlar, Jingyun Ye, 2017 .

Comparative assessment of density functional methods for 3d transition-metal chemistry.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2006, The Journal of chemical physics.

Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods.

Donald G Truhlar, Núria González-García, Yan Zhao, 2005, The journal of physical chemistry. A.

Computational Design of an Iron Catalyst for Olefin Metathesis

D. Truhlar, Bo Yang, 2018, Organometallics.

Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2010 .

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2009, Journal of chemical theory and computation.

Density functionals for inorganometallic and organometallic chemistry.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, The journal of physical chemistry. A.

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.

Donald G Truhlar, Jingjing Zheng, Yan Zhao, 2010, Journal of chemical theory and computation.

Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

NATHAN E. SCHULTZ, YAN ZHAO, DONALD G. TRUHLAR, 2008, J. Comput. Chem..

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Donald G. Truhlar, Christopher J. Cramer, Laura Gagliardi, 2017, ACS central science.

The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks

D. Truhlar, L. Gagliardi, K. Sharkas, 2019, Catalysis Science & Technology.

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Connie C. Lu, C. Cramer, D. Truhlar, 2018 .

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, Journal of chemical theory and computation.

Ligand-Mediated Ring → Cube Transformation in a Catalytic Subnanocluster: Co4O4(MeCN)n with n = 1-6.

D. Truhlar, Sijie Luo, M. Duncan, 2014, The journal of physical chemistry letters.

Magnetic Coupling in a Tris-hydroxo-bridged Chromium Dimer Occurs Through Ligand Mediated Superexchange in Conjunction with Through- Space Coupling.

D. Truhlar, L. Gagliardi, Prachi Sharma, 2020, Journal of the American Chemical Society.

Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling

Donald G. Truhlar, Titus V. Albu, D. Truhlar, 2001 .

Phase space prediction of product branching ratios: canonical competitive nonstatistical model.

D. Truhlar, Jingjing Zheng, E. Papajak, 2009, Journal of the American Chemical Society.

Ab initio effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

Paul Baybutt, Donald G. Truhlar, Luis R. Kahn, 1976 .

On the Upper Limits of Oxidation States in Chemistry.

D. Truhlar, S. Riedel, H. Yu, 2018, Angewandte Chemie.

Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution.

C. Cramer, D. Truhlar, S. Huber, 2018, Chemistry.

Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2015, The journal of physical chemistry. B.

Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving.

D. Truhlar, Xuefei Xu, Lu Gem Gao, 2019, Journal of the American Chemical Society.

Revised M06 density functional for main-group and transition-metal chemistry

D. Truhlar, Pragya Verma, Ying Wang, 2018, Proceedings of the National Academy of Sciences.

Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.

Elizabeth A. Amin, Donald G Truhlar, D. Truhlar, 2008, Journal of chemical theory and computation.

Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method.

Donald G Truhlar, Masahiro Higashi, D. Truhlar, 2008, Journal of chemical theory and computation.

Valence bond theory for chemical dynamics

Donald G. Truhlar, D. Truhlar, 2007, J. Comput. Chem..

Variational transition-state theory and multidimensional tunneling for simple and complex reactions in the gas phase, solids, liquids, and enzymes

D. Truhlar, 2005 .

Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory.

D. Truhlar, L. Gagliardi, Paul B Calio, 2021, Journal of chemical theory and computation.

Basis-set extrapolation

Donald G. Truhlar, D. Truhlar, 1998 .

The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry

D. Truhlar, Yan Zhao, 2010 .

Global ab initio ground-state potential energy surface of N4.

Donald G Truhlar, D. Truhlar, Ke R. Yang, 2013, The Journal of chemical physics.

Comment on: van der Waals functional forms for molecular simulations

D. Truhlar, 1993 .

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

PM3‐SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model

C. Cramer, D. Truhlar, Christopher J. Cramer, 1992 .

MODEL FOR AQUEOUS SOLVATION BASED ON CLASS IV ATOMIC CHARGES AND FIRST SOLVATION SHELL EFFECTS

Donald G. Truhlar, Gregory D. Hawkins, Candee C. Chambers, 1996 .

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2016, J. Comput. Chem..

Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency To Form Internal Hydrogen Bonds in the Gas Phase and in Aqueous Solution

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 1994 .

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

Donald G. Truhlar, Roberto Peverati, D. Truhlar, 2012 .

PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling.

Donald G Truhlar, Christopher J Cramer, C. Cramer, 2006, The journal of physical chemistry. B.

Adiabatic connection for kinetics

Donald G. Truhlar, D. Truhlar, B. Lynch, 2000 .

An experimentally based family of potential energy surfaces for hydride transfer between NAD+ analogs

D. Truhlar, Yongho Kim, M. M. Kreevoy, 1991 .

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen.

Shaohong L Li, Yinan Shu, D. Truhlar, 2019, The Journal of chemical physics.

The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry.

C. Cramer, D. Truhlar, A. Marenich, 2011, Physical chemistry chemical physics : PCCP.

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 1999 .

Solvation Model for Chloroform Based on Class IV Atomic Charges

David J. Giesen, Donald G. Truhlar, Candee C. Chambers, 1997 .

A Universal Organic Solvation Model.

David J. Giesen, Donald G. Truhlar, Christopher J. Cramer, 1996, The Journal of organic chemistry.

General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane

David J. Giesen, Donald G. Truhlar, Christopher J. Cramer, 1995 .

Reactions of hydrogen atom with hydrogen peroxide.

Benjamin A. Ellingson, D. Truhlar, Jingjing Zheng, 2007, The journal of physical chemistry. A.

Non-Born-Oppenheimer Molecular Dynamics for Conical Intersections, Avoided Crossings, and Weak Interactions

D. Truhlar, A. Jasper, 2010 .

Oxidation State 10 Exists.

Haoyu S. Yu, D. Truhlar, H. Yu, 2016, Angewandte Chemie.

A density functional that accounts for medium-range correlation energies in organic chemistry.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2006, Organic letters.

Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II

D. Truhlar, I. Rivalta, V. Batista, 2011 .

How accurate are electronic structure methods for actinoid chemistry?

D. Truhlar, L. Gagliardi, M. Mantina, 2011 .

Theoretical calculation of reduction potentials

C. Cramer, D. Truhlar, M. Coote, 2015 .

Monte Carlo trajectories: The reaction H + Br2 → HBr + Br

D. Truhlar, N. Blais, 1974 .

Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl-H-H reaction system

B. C. Garrett, D. Truhlar, Alan W. Magnuson, 1981 .

New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system

B. C. Garrett, D. Truhlar, Alan W. Magnuson, 1982 .

An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation

C. Cramer, D. Truhlar, D G Truhlar, 1992, Science.

Reaction rates of H(H2), D(H2), and H(D2) van der Waals molecules and the threshold behavior of the bimolecular gas‐phase rate coefficient

C. Mead, A. Varandas, D. Truhlar, 1989 .

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2012, Journal of chemical theory and computation.

The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion

P. N. Day, D. Truhlar, Q. Zhang, 1993 .

Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose

Donald G. Truhlar, Christopher J. Cramer, Alfred D. French, 1998, J. Comput. Chem..

Quantum Chemical Conformational Analysis of Glucose in Aqueous Solution

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 1993 .

Erratum: On the determination of Born-Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei (J. Chem. Phys. 70, 2284 (1979))

C. Mead, D. Truhlar, 1983 .

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4.

D. Truhlar, L. Gagliardi, Prachi Sharma, 2018, Journal of Chemical Physics.

On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X3 Jahn–Teller systems

C. Mead, D. Truhlar, Todd C. Thompson, 1985 .

Conditions for the definition of a strictly diabatic electronic basis for molecular systems

C. Mead, D. Truhlar, C. Alden Mead, 1982 .

Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 2003 .

The valence and Rydberg states of dienes.

D. Truhlar, Jiaxin Ning, 2020, Physical chemistry chemical physics : PCCP.

Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer.

Donald G Truhlar, Katie A. Maerzke, Hannah R Leverentz, 2012, Physical chemistry chemical physics : PCCP.

Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

D. Truhlar, Jiali Gao, H. Leverentz, 2011, Theoretical chemistry accounts.

Including Charge Penetration Effects in Molecular Modeling.

Donald G Truhlar, Bo Wang, D. Truhlar, 2010, Journal of chemical theory and computation.

Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters.

Donald G Truhlar, D. Truhlar, Erin E. Dahlke, 2008, Journal of chemical theory and computation.

Electrostatically Embedded Many-Body Expansion for Simulations.

D. Truhlar, Erin E. Dahlke, 2008, Journal of chemical theory and computation.

Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller-Plesset Perturbation Theory Energies for Large Water Clusters.

Donald G Truhlar, D. Truhlar, Erin E. Dahlke, 2007, Journal of chemical theory and computation.

Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters.

Donald G Truhlar, D. Truhlar, Erin E. Dahlke, 2007, Journal of chemical theory and computation.

An analytic representation of the six‐dimensional potential energy surface of hydrogen fluoride dimer

D. Truhlar, C. E. Dykstra, Gene C. Hancock, 1988 .

Dispersion Forces: Neither Fluctuating Nor Dispersing

D. Truhlar, 2019, Journal of Chemical Education.

Nanosolids, slushes, and nanoliquids: characterization of nanophases in metal clusters and nanoparticles.

D. Truhlar, Z. Li, 2008, Journal of the American Chemical Society.

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects

Donald G. Truhlar, Jiali Gao, Mireia Garcia-Viloca, 2003, J. Comput. Chem..

Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra.

Shaohong L Li, D. Truhlar, 2017, Journal of chemical theory and computation.

Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam.

Yinan Shu, D. Truhlar, Kelsey A. Parker, 2017, The journal of physical chemistry. A.

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

Donald G Truhlar, Giovanni Li Manni, Laura Gagliardi, 2017, Accounts of chemical research.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Comparison of boundary-value and initial-value methods for the accurate quantum-mechanical solution of the collinear reactive scattering problem☆

Donald G. Truhlar, Aron Kuppermann, D. Truhlar, 1972 .

Status and Challenges of Density Functional Theory

D. Truhlar, Pragya Verma, 2020 .

Generalized transition state theory. Canonical variational calculations using the bond energy-bond order method for bimolecular reactions of combustion products

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1979 .

Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2006, The journal of physical chemistry. A.

Stereochemistry of eudesmane cation formation during catalysis by aristolochene synthase from Penicillium roqueforti.

David J. Miller, D. Truhlar, Jiali Gao, 2008, Organic & biomolecular chemistry.

Electronic decoherence time for non-Born-Oppenheimer trajectories.

D. Truhlar, A. Jasper, 2005, The Journal of chemical physics.

State‐to‐state cross sections for electron impact on N2. Close coupling and polarized Born calculations for rotational and vibrational excitation and pure elastic scattering at nonresonant energies

D. Truhlar, K. Onda, 1979 .

Solvent-dependent transition states for decarboxylations.

D. Truhlar, P. Paneth, D. Sicińska, 2001, Journal of the American Chemical Society.

Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations.

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2015, Journal of the American Chemical Society.

Excitation spectra of retinal by multiconfiguration pair-density functional theory.

Donald G Truhlar, Laura Gagliardi, Sijia S Dong, 2018, Physical chemistry chemical physics : PCCP.

Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table.

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2015 .

Generalized Born Solvation Model SM12.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2013, Journal of chemical theory and computation.

Computational chemistry of polyatomic reaction kinetics and dynamics: the quest for an accurate CH5 potential energy surface.

Donald G Truhlar, Titus V. Albu, D. Truhlar, 2007, Chemical reviews.

Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval

Donald G. Truhlar, Jingzhi Pu, D. Truhlar, 2002 .

A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

Donald G. Truhlar, Rozeanne Steckler, D. Truhlar, 1987 .

A comparative study of potential energy surfaces for CH3+H2↔CH4+H

F. B. Brown, D. Truhlar, R. Steckler, 1987 .

Performance of Density Functional Theory and Møller-Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru.

D. Truhlar, A. Kulkarni, 2011, Journal of chemical theory and computation.

Reaction Path Approach to Dynamics at a Gas-Solid Interface: Quantum Tunneling Effects for an Adatom on a non-rigid Metallic Surface

D. Truhlar, Steven E. Wonchoba, Wei‐Ping Hu, 1994 .

Diffusion of hydrogen, deuterium, and tritium on the (100) plane of copper: Reaction-path formulation, variational transition state theory, and tunneling calculations

D. Truhlar, Jack G. Lauderdale, 1985 .

Semiclassical Multidimensional Tunnelling Calculations

D. Truhlar, 2020 .

Metal-organic charge transfer can produce biradical states and is mediated by conical intersections

Ruifang Li, D. Truhlar, O. Tishchenko, 2010, Proceedings of the National Academy of Sciences.

How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights

Donald G. Truhlar, D. Truhlar, B. Lynch, 2001 .

Exo-anomeric effects on energies and geometries of different conformations of glucose and related systems in the gas phase and aqueous solution

Donald G. Truhlar, Christopher J. Cramer, Alfred D. French, 1997 .

Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranose

Donald G. Truhlar, Christopher J. Cramer, Alfred D. French, 1995 .

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory.

D. Truhlar, L. Gagliardi, A. Lykhin, 2021, Journal of chemical theory and computation.

Ab Initio and Semiempirical Calculations of the Static Potential for Electron Scattering off the Nitrogen Molecule

D. Truhlar, T. Dunning, F. A. Van-Catledge, 1972 .

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling.

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2014, Journal of the American Chemical Society.

Solvent and secondary kinetic isotope effects for the microhydrated SN2 reaction of Cl-(H2O)n with CH3Cl

D. Truhlar, S. C. Tucker, X. Zhao, 1991 .

Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models.

Elizabeth A. Amin, Donald G Truhlar, D. Truhlar, 2009, Journal of chemical theory and computation.

Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2003 .

From Force Fields to Dynamics: Classical and Quantal Paths

M. Gordon, D. Truhlar, M S Gordon, 1990, Science.

What is the effect of variational optimization of the transition state on .alpha.-deuterium secondary kinetic isotope effects? A prototype: CD3H + H .dblarw. CD3 + H2

D. Truhlar, D. Lu, David R. Maurice, 1990 .

The direct calculation of diabatic states based on configurational uniformity

D. Truhlar, Hisao Nakamura, 2001 .

Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of the 3p state of sodium by hydrogen molecules

D. Truhlar, D. Schwenke, S. L. Mielke, 1994 .

Derivative Coupling Elements in Electronically Adiabatic Representations and Their Use in Scattering Calculations

B. C. Garrett, D. Truhlar, C. Melius, 1983 .

The Coupling of Electronically Adiabatic States in Atomic and Molecular Collisions

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1981 .

Ab initio treatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupled‐channel scattering equations in electronically adiabatic representations

B. C. Garrett, D. Truhlar, C. Melius, 1981 .

Potential energy surfaces of NaFH

Donald G. Truhlar, Piotr Piecuch, John C. Polanyi, 1998 .

The quenching of Na(3 2P) by H2: Interactions and dynamics

B. C. Garrett, D. Truhlar, J. Tully, 1982 .

Variational transition state theory calculations for an atom--radical reaction with no saddle point: O+OH

D. Truhlar, S. Rai, 1983 .

Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions.

D. Truhlar, Jingjing Zheng, 2012, Faraday discussions.

Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

D. Truhlar, Jiali Gao, C. Alhambra, 2004 .

Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4

D. Truhlar, Vasilios S. Melissas, 1993 .

Use of an improved ion–solvent potential‐energy function to calculate the reaction rate and α‐deuterium and microsolvation kinetic isotope effects for the gas‐phase SN2 reaction of Cl−(H2O) with CH3Cl

Gillian C. Lynch, D. Truhlar, D. Lu, 1992 .

POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Donald G. Truhlar, Thanh N. Truong, B. C. Garrett, 1992 .

The calculation of highly excited bound‐state energy levels for a triatomic molecule by using three‐arrangement basis sets and contracted basis functions

P. N. Day, D. Truhlar, 1991 .

Funnel states as mediators of Born-Oppenheimer breakdown in reactions at an avoided crossing

D. Truhlar, D. Schwenke, S. L. Mielke, 1997 .

Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1979 .

Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.

Shaohong L Li, D. Truhlar, 2017, The Journal of chemical physics.

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 1992, J. Comput. Aided Mol. Des..

Investigation of the shape of the imaginary part of the optical-model potential for electron scattering by rare gases

D. Truhlar, D. Schwenke, G. Staszewska, 1984 .

Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane.

D. Truhlar, Jingjing Zheng, Tao Yu, 2012, Physical chemistry chemical physics : PCCP.

Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential.

D. Truhlar, Jingjing Zheng, 2013, Journal of chemical theory and computation.

Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals.

Donald G Truhlar, Tao Yu, Jingjing Zheng, 2011, Physical chemistry chemical physics : PCCP.

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2009, Journal of chemical theory and computation.

The Representation and use of Potential Energy Surfaces in the Wide Vicinity of a Reaction Path for Dynamics Calculations on Polyatomic Reactions

F. B. Brown, D. Truhlar, R. Steckler, 1986 .

Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride.

D. Truhlar, Rosendo Valero, 2006, The Journal of chemical physics.

Explanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an Olefin

D. Truhlar, Àngels González-Lafont, J. M. Lluch, 1998 .

Class IV charge models: A new semiempirical approach in quantum chemistry

David J. Giesen, Donald G. Truhlar, Christopher J. Cramer, 1995, J. Comput. Aided Mol. Des..

Electron scattering by H2 with and without vibrational excitation. III. Experimental and theoretical study of inelastic scattering

D. Truhlar, A. Kuppermann, S. Trajmar, 1970 .

A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3

Donald G. Truhlar, F. B. Brown, António J. C. Varandas, 1987 .

L2 amplitude density method for multichannel inelastic and rearrangement collisions

D. Kouri, J. H. Zhang, D. Truhlar, 1988 .

Variational basis-set calculations of accurate quantum mechanical reaction probabilities

D. Kouri, J. H. Zhang, D. Truhlar, 1987 .

Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane.

D. Truhlar, S. L. Mielke, 2015, The Journal of chemical physics.

Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane.

D. Truhlar, A. Chakraborty, S. L. Mielke, 2013, The journal of physical chemistry. A.

Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble

P. N. Day, D. Truhlar, 1991 .

Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions

D. Kouri, J. H. Zhang, D. Truhlar, 1988 .

An improved potential energy surface for the degenerate rearrangement of (HF) 2

D. Truhlar, William C. Necoechea, 1996 .

A converged full-dimensional calculation of the vibrational energy levels of (HF) 2

D. Truhlar, William C. Necoechea, 1994 .

Reaction‐path analysis of the effect of monomer excitation on the tunneling splitting of the hydrogen fluoride dimer

D. Truhlar, Gene C. Hancock, 1989 .

Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules [J. Chem. Phys. 82, 2418 (1985)]

D. Truhlar, D. Schwenke, 1986 .

Calculation of vibrational excitation of N2 by electron impact at 5-50 eV using extended-basis-set Hartree-Fock wavefunctions

D. Truhlar, J. Rumble, M. Morrison, 1981 .

Tests of semiclassical treatments of vibrational-translational energy transfer collinear collisions of helium with hydrogen molecules

D. Truhlar, J. Duff, 1975 .

Classical S matrix: numerical applications to classically allowed chemical reactions

D. Truhlar, J. Duff, 1974 .

Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided Crossings.

D. Truhlar, O. Tishchenko, 2013, The journal of physical chemistry letters.

The use of rotationally and orbitally adiabatic basis functions to calculate rotational excitation cross sections for atom-molecule collisions

D. Truhlar, Nancy Ann Mullaney, 1979 .

Rotationally and orbitally adiabatic basis sets for electron-molecule scattering

D. Truhlar, Nancy Ann Mulllaney, 1978 .

The effect of transition-state bond angle on vibrational energy release in chemical reactions

D. Truhlar, N. Blais, 1985 .

Generalized valence‐bond investigation of the reaction H+Br2 →HBr+Br

D. Truhlar, P. Baybutt, L. R. Kahn, 1978 .

The accuracy of the Pitzer-Gwinn method for partition functions of anharmonic vibrational modes

D. Truhlar, A. D. Isaacson, 1981 .

Improved methods for Feynman path integral calculations of vibrational-rotational free energies and application to isotopic fractionation of hydrated chloride ions.

D. Truhlar, S. L. Mielke, 2009, The journal of physical chemistry. A.

Quantum steam tables. Free energy calculations for H2O, D2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals

Robert Q Topper, D. Truhlar, Qi Zhang, 1993 .

Quantum free-energy calculations : a three-dimensional test case

Robert Q Topper, D. Truhlar, G. Tawa, 1992 .

Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study

P. Piecuch, D. Truhlar, Michael D. Hack, 2001 .

Exciplex funnel resonances in chemical reaction dynamics : The nonadiabatic tunneling case associated with an avoided crossing at a saddle point

R. Friedman, D. Truhlar, T. C. Allison, 1999 .

H + H2: Potential‐Energy Surfaces and Elastic and Inelastic Scattering

R. Wyatt, D. Truhlar, 2007 .

Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.

Shaohong L Li, D. Truhlar, Xuefei Xu, 2015, Physical chemistry chemical physics : PCCP.

Quantum-mechanical and experimental study of the excitation of the 2 $sup 1$P state of He by electron impact at 29 to 40 eV

B. W. Torres, D. Truhlar, S. Trajmar, 1973 .

Effect of charge polarization on inelastic scattering - Differential and integral cross sections for excitation of the 2/super 1/S state of helium by electron impact.

D. C. Cartwright, D. Truhlar, S. Trajmar, 1972 .

Differential and integral cross sections for excitation of the 2(1)P state of helium by electron impact

D. C. Cartwright, D. Truhlar, A. Kuppermann, 1970 .

Electron Scattering by Molecules with and without Vibrational Excitation. VI. Elastic Scattering by CO at 6–80 eV

D. Truhlar, S. Trajmar, W. Williams, 1972 .

Diabatic States of Molecules.

Yinan Shu, D. Truhlar, Linyao Zhang, 2022, The journal of physical chemistry. A.

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol.

D. Truhlar, Shaozeng Sun, Linyao Zhang, 2018, Physical chemistry chemical physics : PCCP.

Coupled quasidiabatic potential energy surfaces for LiFH

Donald G. Truhlar, Piotr Piecuch, Ahren W. Jasper, 2002 .

A more accurate potential energy surface and quantum mechanical cross section calculations for the F + H2 reaction. Chem. Phys. Letters 213 (1993) 10

Gillian C. Lynch, D. Truhlar, D. Schwenke, 1994 .

The photoabsorption spectrum of Na⋯FH van der Waals molecule: Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy

P. Piecuch, J. Polanyi, D. Truhlar, 1998 .

Preconditioned complex generalized minimal residual algorithm for dense algebraic variational equations in quantum reactive scattering

Melissa S. Reeves, Donald G. Truhlar, David C. Chatfield, 1993 .

Excitation of the asymmetric stretch mode of CO2 by electron impact

D. Thirumalai, D. Truhlar, K. Onda, 1980 .

Investigation of the assumptions of the multiple-scattering method for electron-molecule scattering cross sections

D. Truhlar, J. Rumble, 1980 .

Fixed-nuclei and laboratory-frame formalisms for electron scattering by a spherical top, with full incorporation of symmetry

D. Truhlar, D. Schwenke, N. Abusalbi, 1987 .

Improved calculation of the cross section for excitation of the asymmetric stretch of CO2 by electron impact

D. Thirumalai, D. Truhlar, 1981 .

Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl

B. C. Garrett, D. Truhlar, A. Wagner, 1983 .

Computed bond energies and vibrational frequencies for ClHCl, BrHBr, and IHI, including isotope effects and anharmonicity

D. Truhlar, C. Parr, P. C. Olson, 1972 .

Finite difference boundary value method for solving one-dimensional eigenvalue equations

D. Truhlar, 1972 .

Donald G Truhlar, Laura Gagliardi, D. Truhlar, 2016, Journal of chemical theory and computation.

Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation.

D. Truhlar, Xin Zhang, J. Bao, 2016, Physical chemistry chemical physics : PCCP.

Potential energy surfaces and dynamics calculations for chemical reactions and molecular energy transfer

D. Truhlar, 1981 .

Electron scattering by nitrogen molecules: Theory and application to elastic scattering and rotational excitation at 30-75 eV

D. Truhlar, F. A. Van-Catledge, M. Brandt, 1976 .

Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations.

D. Truhlar, Jiali Gao, Luke Fiedler, 2011, Journal of chemical theory and computation.

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane.

Rosendo Valero, Donald G Truhlar, Jiali Gao, 2009, Journal of chemical theory and computation.

Compressed-State Multistate Pair-Density Functional Theory.

D. Truhlar, Chen Zhou, J. J. Bao, 2020, Journal of chemical theory and computation.

TUMME: Tsinghua University Minnesota Master Equation program

Donald G. Truhlar, Rui Ming Zhang, Xuefei Xu, 2021, Comput. Phys. Commun..

AN IMPROVED POTENTIAL ENERGY SURFACE FOR THE H2CL SYSTEM AND ITS USE FOR CALCULATIONS OF RATE COEFFICIENTS AND KINETIC ISOTOPE EFFECTS

Mark S. Gordon, Thomas C. Allison, Donald G. Truhlar, 1996 .

Phenomenological manifestations of large-curvature tunneling in hydride-transfer reactions

B. C. Garrett, D. Truhlar, D. Ostovic, 1986 .

Estimation of higher‐order correlation effects on the potential energy surface for the F+H2 reaction in the saddle point vicinity

F. B. Brown, D. Truhlar, D. Schwenke, 1987 .

The potential energy surface for the F+H2 reaction as a function of bond angle in the saddle point vicinity

F. B. Brown, D. Truhlar, D. Schwenke, 1986 .

An improved calculation of the transition state for the F + H2 reaction

F. B. Brown, D. Truhlar, D. Schwenke, 1985 .

Improved treatment of threshold contributions in variational transition-state theory

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1980 .

High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen.

Donald G Truhlar, Rubén Meana-Pañeda, Antonio Fernández-Ramos, 2011, The Journal of chemical physics.

Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants.

D. Truhlar, I. Alecu, 2010, The journal of physical chemistry. A.

H+H2 thermal reaction: a convergence of theory and experiment.

Donald G Truhlar, B. C. Garrett, Kirk A Peterson, 2003, Physical review letters.

Thermal Reaction : A Convergence of Theory and Experiment

B. C. Garrett, D. Truhlar, D. Schwenke, 2003 .

Energetic and structural features of the CH4+O(3P)→CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?

D. Truhlar, F. Machado, O. Roberto-Neto, 1999 .

DUAL-LEVEL DIRECT DYNAMICS CALCULATIONS OF THE REACTION RATES FOR A JAHN-TELLER REACTION : HYDROGEN ABSTRACTION FROM CH4 OR CD4 BY O(3P)

Donald G. Truhlar, Yao-Yuan Chuang, José C. Corchado, 1998 .

Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

D. Truhlar, Jingjing Zheng, Tao Yu, 2011 .

Are Semiclassical Methods Accurate for Electronically Nonadiabatic Transitions between Weakly Coupled Potential Energy Surfaces

Donald G. Truhlar, Yuri L. Volobuev, D. Truhlar, 1999 .

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms.

D. Truhlar, Xuefei Xu, R. Meana-Pañeda, 2017, The journal of physical chemistry. A.

Use of vibrationally adiabatic basis functions for inelastic atom-molecule scattering

D. Truhlar, N. M. Harvey, 1980 .

Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions

D. Truhlar, J. Duff, 1975 .

Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2 reaction

B. C. Garrett, D. Truhlar, S. L. Mielke, 2015 .

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

B. C. Garrett, G. Schatz, D. Truhlar, 2011, Science.

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation.

Donald G Truhlar, Tao Yu, Jingjing Zheng, 2011, Physical chemistry chemical physics : PCCP.

Multi-state pair-density functional theory.

D. Truhlar, L. Gagliardi, Z. Varga, 2020, Faraday discussions.

Electron scattering by molecules with and without vibrational excitation. IV - Elastic scattering and excitation of the first vibrational level for N2 and CO at 20 eV.

D. Truhlar, S. Trajmar, W. Williams, 1972 .

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies.

Donald G Truhlar, Roberto Peverati, D. Truhlar, 2012, The Journal of chemical physics.

Quasifree-scattering model for the imaginary part of the optical potential for electron scattering

D. Thirumalai, D. Truhlar, D. Schwenke, 1983 .

Criterion of minimum state density in the transition state theory of bimolecular reactions

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1979 .

Effective potential approach to electron‐molecule scattering theory

D. Truhlar, D. Dixon, R. Eades, 2009 .

A study of the ground and excited states of Al3 and Al3(-). II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy.

Stephen R. Miller, D. Truhlar, Nathan E. Schultz, 2009, The Journal of chemical physics.

Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases.

D. Truhlar, S. L. Mielke, J. I. Siepmann, 2009, The journal of physical chemistry. A.

Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br

F. B. Brown, Gillian C. Lynch, D. Truhlar, 1994 .

Introductory lecture: nonadiabatic effects in chemical dynamics.

D. Truhlar, A. Jasper, S. Nangia, 2004, Faraday discussions.

Theoretical Chemistry Accounts

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 2001 .

Vibrationally adiabatic models for reactive tunneling

B. C. Garrett, R. T. Skodje, D. Truhlar, 1982 .

Classical S matrix: Application to classically forbidden vibrational excitation for He+HBr and H+Br2

D. Truhlar, J. Duff, 1976 .

Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions

D. Truhlar, Jingjing Zheng, P. Seal, 2013 .

Improved algorithm for corner-cutting tunneling calculations

D. Truhlar, A. Fernández-Ramos, 2001 .

Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

Donald G. Truhlar, Thanh N. Truong, B. C. Garrett, 1993 .

Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights

Mark S. Gordon, Donald G. Truhlar, M. Gordon, 1986 .

Integrated Molecular Orbital Method with Harmonic Cap for Molecular Forces and Its Application to Geometry Optimization and the Calculation of Vibrational Frequencies

D. Truhlar, J. Corchado, 1998 .

Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

B. C. Garrett, Gillian C. Lynch, A. Varandas, 1991 .

Global potential-energy surfaces for H2Cl

F. B. Brown, B. C. Garrett, Gillian C. Lynch, 1989 .

The potential energy surface of the jahn-teller-distorted 2E' ground state of copper trimer

C. Mead, D. Truhlar, Todd C. Thompson, 1986 .

Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions.

D. Truhlar, Xuefei Xu, R. Zhang, 2021, The journal of physical chemistry. A.

Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator

Donald G. Truhlar, David Ferro-Costas, Antonio Fernández-Ramos, 2020, Comput. Phys. Commun..

Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions

D. Truhlar, Wei‐Ping Hu, Y. Liu, 1994 .

Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1982 .

Analytic gradients for state-averaged multiconfiguration pair-density functional theory.

D. Truhlar, L. Gagliardi, M. Hermes, 2020, The Journal of chemical physics.

Small‐curvature adiabatic approximation for reaction‐path reduced‐dimensionality effective Hamiltonian

R. T. Skodje, D. Truhlar, 1983 .

Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1988 .

Assessment and validation of density functional approximations for iron carbide and iron carbide cation.

Ruifang Li, D. Truhlar, R. Peverati, 2013, The journal of physical chemistry. A.

New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions

Donald G. Truhlar, Tianhai Zhu, Christopher J. Cramer, 1998 .

Minimally augmented Karlsruhe basis sets

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2011 .

Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted alpha,beta-elimination reactions of esters and thioesters.

Donald G Truhlar, D. Truhlar, Yongho Kim, 2010, Journal of the American Chemical Society.

A converged full-dimensional calculation of the vibrational energy levels of (HF)2: Chem. Phys. Letters 224 (1994) 297

D. Truhlar, William C. Necoechea, 1994 .

Parametrized direct dynamics study of rate constants of h with CH4 from 250 to 2400 K

Donald G. Truhlar, Jingzhi Pu, D. Truhlar, 2002 .

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.

Donald G Truhlar, Shaohong L Li, D. Truhlar, 2015, Journal of chemical theory and computation.

Quantum mechanical tunneling in methylamine dehydrogenase

Donald G. Truhlar, Jiali Gao, José C. Corchado, 2001 .

Lateral confinement of image electron wave function by an interfacial dipole lattice

D. Truhlar, J. Pu, Xiaoyang Zhu, 2003 .

Propagation method for the solution of the arrangement-channel coupling equations for reactive scattering in three dimensions

D. Kouri, D. Truhlar, D. Schwenke, 1987 .

Calculation of reaction rates and kinetic isotope effects for dissociative chemisorption of H2 and D2 on Ni(100), Ni(110), and Ni(111) surfaces

D. Truhlar, T. Truong, Gene C. Hancock, 1989 .

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

A. V. Duin, D. Truhlar, T. Schwartzentruber, 2013 .

Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Aln with n ) 2-60

J. Ilja Siepmann, Divesh Bhatt, Donald G. Truhlar, 2007 .

An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors

Donald G Truhlar, Ágnes Tóth-Petróczy, Dan S. Tawfik, 2016, PLoS biology.

Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields

Donald G. Truhlar, Jiali Gao, Pavel Rehak, 2014, Accounts of chemical research.

Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518]

D. Truhlar, Jiali Gao, C. Alhambra, 2002 .

Relationships Between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory.

Yinan Shu, D. Truhlar, Yinan Shu, 2020, Journal of chemical theory and computation.

Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atoms.

C. Law, D. Truhlar, X. You, 2017, Physical chemistry chemical physics : PCCP.

Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

D. Truhlar, Pragya Verma, 2017, Physical chemistry chemical physics : PCCP.

Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm

D. Truhlar, J. Friedrich, Kaining Duanmu, 2016 .

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7

Jun Shen, P. Piecuch, D. Truhlar, 2016 .

Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate.

D. Truhlar, Xuefei Xu, X. You, 2016, The journal of physical chemistry. A.

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.

Xiao He, Donald G Truhlar, Pragya Verma, 2015, Physical chemistry chemical physics : PCCP.

Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters

Donald G. Truhlar, D. Truhlar, Kaining Duanmu, 2015 .

What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange-Correlation Functionals?

Haoyu S. Yu, D. Truhlar, H. Yu, 2014, Journal of chemical theory and computation.

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations.

Donald G Truhlar, Sijie Luo, D. Truhlar, 2014, Journal of chemical theory and computation.

How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?

D. Truhlar, Sijie Luo, 2012, Journal of chemical theory and computation.

Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.

Yan Zhao, Donald G Truhlar, Hou T Ng, 2012, Journal of chemical theory and computation.

Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient.

Donald G Truhlar, Roberto Peverati, D. Truhlar, 2012, Journal of chemical theory and computation.

Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals.

D. Truhlar, Xuefei Xu, 2012, Journal of chemical theory and computation.

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.

Donald G Truhlar, Roberto Peverati, D. Truhlar, 2011, The Journal of chemical physics.

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.

D. Truhlar, Ke R. Yang, Rosendo Valero, 2011, The Journal of chemical physics.

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

Donald G. Truhlar, Roberto Peverati, Yan Zhao, 2011 .

Kinetics of hydrogen-transfer isomerizations of butoxyl radicals.

D. Truhlar, Jingjing Zheng, 2010, Physical chemistry chemical physics : PCCP.

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models

Donald G. Truhlar, Christopher J. Cramer, Aleksandr V. Marenich, 2010, J. Comput. Aided Mol. Des..

Density functional study of CO and NO adsorption on Ni-doped MgO(100).

F. Illas, D. Truhlar, J. Gomes, 2010, The Journal of chemical physics.

Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 2008, The journal of physical chemistry. B.

Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2008 .

Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2005 .

Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals.

Donald G Truhlar, Jiali Gao, Jingzhi Pu, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

How well can new-generation density functional methods describe stacking interactions in biological systems?

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, Physical chemistry chemical physics : PCCP.

Small Representative Benchmarks for Thermochemical Calculations

Donald G. Truhlar, D. Truhlar, B. Lynch, 2003 .

Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP

Donald G. Truhlar, Christopher J. Cramer, Jason D. Thompson, 2003, J. Comput. Chem..

Obtaining the right orbitals is the first step to calculating accurate binding energies for Cu + ion

D. Truhlar, B. Lynch, 2002 .

Development of methods for predicting solvation and separation for energetic materials in supercritical fluids

C. Cramer, D. Truhlar, B. Lynch, 2002 .

Graphene‐Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium–Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides

D. Truhlar, Yongyao Xia, Yonggang Wang, 2016 .

Nanothermodynamics of metal nanoparticles

D. Truhlar, Z. Li, 2014 .

Polarization Effects in Aqueous and Nonaqueous Solutions.

C. Cramer, D. Truhlar, R. M. Olson, 2007, Journal of chemical theory and computation.

Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase.

D. Truhlar, Jiali Gao, Shuhua Ma, 2005, The journal of physical chemistry. B.

Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities

D. Truhlar, 2011 .

Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions.

Donald G Truhlar, Jiali Gao, Jingzhi Pu, 2006, Chemical reviews.

Transition state theory for enzyme kinetics.

Donald G Truhlar, D. Truhlar, 2015, Archives of biochemistry and biophysics.

Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions

Donald G. Truhlar, D. Truhlar, 2010 .

The Importance of Ensemble Averaging in Enzyme Kinetics

D. Truhlar, Laura Masgrau, 2014, Accounts of chemical research.

Generalized born fragment charge model for solvation effects as a function of reaction coordinate

Donald G. Truhlar, D. Truhlar, Susan C. Tucker, 1989 .

Exact quantum dynamics and tests of the distorted-wave approximation for the O(3P)+ HD reaction

D. Kouri, D. Truhlar, D. Schwenke, 1990 .

Themuonic He atom and a preliminary study of the 4 He μ + H 2 reaction

B. C. Garrett, D. Truhlar, D. Arseneau, 2008 .

Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase.

Donald G Truhlar, Jiali Gao, Mireia Garcia-Viloca, 2003, Journal of molecular biology.

Close-coupling calculations with an INDOX/1s static potential, semiclassical exchange, and a semi-empirical polarisation potential for electron-CO2 elastic scattering and rotational excitation

D. Truhlar, K. Onda, 1979 .

Semiclassical exchange approximation for inelastic electron scattering

D. Truhlar, Nancy Ann Mullaney, 1978 .

The charge‐transfer states in a stacked nucleobase dimer complex: A benchmark study

Pavel Hobza, Donald G. Truhlar, Hans Lischka, 2011, J. Comput. Chem..

Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.

D. Truhlar, Jiali Gao, Zexing Qu, 2017, Journal of chemical theory and computation.

SCF treatment of charge polarization effects in intermediate-energy electron scattering calculations with applications to N2. [Self Consistent Field]

D. Truhlar, K. Onda, 1979 .

Convex Arrhenius plots and their interpretation.

D. Truhlar, A. Kohen, A. Kohen, 2001, Proceedings of the National Academy of Sciences of the United States of America.

Use of consistent phase conventions in calculating angular distributions of scattering cross sections and application to electron-hydrogen-atom inelastic scattering

D. Truhlar, M. Brandt, 1974 .

Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H2 Reaction

D. Truhlar, A. Kuppermann, 1972 .

Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase

D. Truhlar, Jiali Gao, C. Alhambra, 2001 .

Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

D. Truhlar, Jiali Gao, C. Alhambra, 2000 .

Barrier Resonances and Chemical Reactivity

R. Friedman, D. Truhlar, 1997 .

Electron Scattering by H2 with and without Vibrational Excitation. II. Experimental and Theoretical Study of Elastic Scattering

D. Truhlar, S. Trajmar, J. Rice, 1970 .

History of H3 Kinetics

R. Wyatt, D. Truhlar, D. G. Truhlar, 1976 .

Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes.

D. Truhlar, Bo Wang, Sijie Luo, 2016, The journal of physical chemistry. B.

All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte.

D. Truhlar, Yongyao Xia, Yonggang Wang, 2017, Chemistry.

Aqueous Mg-Ion Battery Based on Polyimide Anode and Prussian Blue Cathode

Chunsheng Wang, D. Truhlar, Yongyao Xia, 2017 .

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts.

D. Truhlar, L. Gagliardi, Xin‐Ping Wu, 2019, The Journal of chemical physics.

Photo-induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal–Organic Frameworks

D. Truhlar, Xingke Wu, 2019, ACS Symposium Series.

Size-Dependent Ligand Quenching of Ferromagnetism in Co3(benzene)n+ Clusters Studied with X-ray Magnetic Circular Dichroism Spectroscopy.

D. Truhlar, B. von Issendorff, A. Terasaki, 2016, The journal of physical chemistry letters.

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.

F. Illas, D. Truhlar, F. Viñes, 2014, Journal of chemical theory and computation.

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L.

D. Truhlar, Yan Zhao, Sijie Luo, 2012, The journal of physical chemistry letters.

Multiconfiguration Density-Coherence Functional Theory.

D. Truhlar, L. Gagliardi, M. Hermes, 2021, Journal of chemical theory and computation.

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene.

D. Truhlar, Pragya Verma, Z. Varga, 2018, The journal of physical chemistry. A.

Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?

Yinan Shu, D. Truhlar, 2017, Journal of the American Chemical Society.

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins.

María Del Carmen Marín, D. Truhlar, M. Olivucci, 2019, Journal of chemical theory and computation.

How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

D. Truhlar, Pragya Verma, J. Bao, 2018, Physical chemistry chemical physics : PCCP.

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc).

D. Truhlar, J. Long, K. Vogiatzis, 2015, Journal of the American Chemical Society.

Multireference Model Chemistries for Thermochemical Kinetics.

Donald G Truhlar, Jingjing Zheng, D. Truhlar, 2008, Journal of chemical theory and computation.

Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia

D. Truhlar, Rosendo Valero, Z. Li, 2007 .

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

Donald G Truhlar, Giovanni Li Manni, Laura Gagliardi, 2015, Journal of chemical theory and computation.

Converged calculations of vibrational energy transfer probabilities for the collision of two HF(v=1) molecules

D. Truhlar, D. Schwenke, 1987 .

Converged Calculations of Rotational Excitation and V-V Energy Transfer in the Collision of two Molecules

D. Truhlar, D. Schwenke, 1986 .

Large-Scale Quantum Mechanical Scattering Calculations on Vector Computers

Donald G. Truhlar, David W. Schwenke, D. Truhlar, 1985 .

Optimization of vibrational coordinates, with an application to the water molecule

D. Truhlar, Todd C. Thompson, 1982 .

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces.

Donald G Truhlar, Laura Gagliardi, D. Truhlar, 2019, The journal of physical chemistry. A.

Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional Theory.

D. Truhlar, Dayou Zhang, 2020, Journal of chemical theory and computation.

Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics.

Donald G Truhlar, Jingjing Zheng, Yan Zhao, 2007, Journal of chemical theory and computation.

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics.

D. Truhlar, R. Peverati, 2012, Physical chemistry chemical physics : PCCP.

Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding.

D. Truhlar, Andreas Heyden, M. Iron, 2008, Journal of chemical theory and computation.

Does DFT+U mimic hybrid density functionals?

D. Truhlar, Pragya Verma, 2016, Theoretical Chemistry Accounts.

Inclusion of nonequilibrium continuum solvation effects in variational transition state theory

B. C. Garrett, D. Truhlar, G. Schenter, 1993 .

Electronic Excitation of ortho-Fluorothiophenol.

D. Truhlar, Jiaxin Ning, 2023, The journal of physical chemistry. A.

Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods.

D. Truhlar, L. Gagliardi, J. González-Vázquez, 2020, The journal of physical chemistry. A.

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds.

D. Truhlar, Xuefei Xu, Xin Zhang, 2020, The journal of physical chemistry. A.

Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange.

D. Truhlar, L. Gagliardi, Samuel J. Stoneburner, 2020, The journal of physical chemistry. A.

Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol.

D. Truhlar, Shaozeng Sun, Linyao Zhang, 2019, The Journal of chemical physics.

On-Top Ratio for Atoms and Molecules.

Rebecca K. Carlson, D. Truhlar, L. Gagliardi, 2019, The journal of physical chemistry. A.

Nature of the 11Bu and 21Ag excited states of butadiene and the Goldilocks principle of basis set diffuseness.

Donald G. Truhlar, Laura Gagliardi, D. Truhlar, 2019, Journal of chemical theory and computation.

Extrapolation of high-order correlation energies: the WMS model.

D. Truhlar, Xiaobin Liao, Yan Zhao, 2018, Physical chemistry chemical physics : PCCP.

Direct diabatization based on nonadiabatic couplings: the N/D method.

D. Truhlar, Z. Varga, Kelsey A. Parker, 2018, Physical chemistry chemical physics : PCCP.

State-interaction pair-density functional theory.

Donald G Truhlar, Laura Gagliardi, Chad E Hoyer, 2018, The Journal of chemical physics.

Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere

D. Truhlar, J. Bao, Bo Long, 2018, Proceedings of the National Academy of Sciences.

Analytic Gradients for Complete Active Space Pair-Density Functional Theory.

Donald G Truhlar, Roland Lindh, Laura Gagliardi, 2017, Journal of chemical theory and computation.

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN.

Donald G Truhlar, Laura Gagliardi, Jie J Bao, 2017, Physical chemistry chemical physics : PCCP.

Potential energy surfaces for O + O2 collisions.

D. Truhlar, Z. Varga, Y. Paukku, 2017, The Journal of chemical physics.

Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions

Donald G. Truhlar, Avital Shurki, Wei Wu, 2017 .

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene.

Donald G Truhlar, Laura Gagliardi, Andrew M Sand, 2017, The Journal of chemical physics.

Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces.

D. Truhlar, Kaining Duanmu, 2017, Journal of chemical theory and computation.

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications.

Chad E. Hoyer, D. Truhlar, L. Gagliardi, 2016, The Journal of chemical physics.

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

Donald G Truhlar, Laura Gagliardi, Chad E Hoyer, 2015, The journal of physical chemistry letters.

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Donald G Truhlar, Mingsheng Tang, D. Truhlar, 2015, Journal of chemical theory and computation.

Decoherence and Its Role in Electronically Nonadiabatic Dynamics

Yinan Shu, D. Truhlar, Yinan Shu, 2023, Journal of chemical theory and computation.

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory.

M. Frisch, D. Truhlar, L. Gagliardi, 2022, Journal of chemical theory and computation.

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2021, Journal of chemical theory and computation.

Role of Triplet States in the Photodynamics of Aniline.

D. Truhlar, L. Gagliardi, A. Lykhin, 2021, Journal of the American Chemical Society.

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound.

Donald G Truhlar, Laura Gagliardi, Sijia S Dong, 2019, The journal of physical chemistry. A.

Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory.

Donald G Truhlar, Laura Gagliardi, Jie J Bao, 2019, The journal of physical chemistry letters.

MC-PDFT can calculate singlet-triplet splittings of organic diradicals.

Donald G Truhlar, Laura Gagliardi, D. Truhlar, 2018, The Journal of chemical physics.

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

Ying Wang, Donald G. Truhlar, Xiao He, 2017, The journal of physical chemistry letters.

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost.

Ilaria Ciofini, Donald G Truhlar, Pragya Verma, 2017, The journal of physical chemistry letters.

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

Donald G Truhlar, Laura Gagliardi, D. Truhlar, 2017, Journal of chemical theory and computation.

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

Donald G Truhlar, Laura Gagliardi, Chad E Hoyer, 2016, The journal of physical chemistry letters.

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-).

Donald G Truhlar, Laura Gagliardi, Rebecca K Carlson, 2015, Journal of chemical theory and computation.

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

Donald G Truhlar, Soumen Ghosh, Laura Gagliardi, 2015, Journal of chemical theory and computation.

Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms.

Haoyu S. Yu, D. Truhlar, H. Yu, 2015, Journal of chemical theory and computation.

Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

D. Truhlar, Xuefei Xu, Ke R. Yang, 2013 .

Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate.

W. Green, D. Truhlar, Ke R. Yang, 2013, Journal of chemical theory and computation.

Practical computation of electronic excitation in solution: vertical excitation model

Giovanni Scalmani, Benedetta Mennucci, Donald G. Truhlar, 2011 .

Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles.

D. Truhlar, Rosendo Valero, Nathan E. Schultz, 2009, Journal of chemical theory and computation.

A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

F. B. Brown, D. Truhlar, 1985 .

Dissociation potential for breaking a CH bond in methane

F. B. Brown, D. Truhlar, 1985 .

Convergence of variational calculations of the ground-state energy of HF dimer

Yuri L. Volobuev, D. Truhlar, William C. Necoechea, 2000 .

The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H

Gillian C. Lynch, R. Friedman, D. Truhlar, 1993 .

Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials.

D. Truhlar, S. L. Mielke, 2012, Journal of chemical theory and computation.

A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies

D. Truhlar, S. L. Mielke, 2001 .

Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, The journal of physical chemistry. A.

Reactions with criegee intermediates are the dominant gas-phase sink for formyl fluoride in the atmosphere

D. Truhlar, Bo Long, Yu Xia, 2023, Fundamental Research.

Large Pressure Effects Caused by Internal Rotation in the s-cis-syn-Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure.

D. Truhlar, Bo Long, Yu Xia, 2022, Journal of the American Chemical Society.

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

D. Truhlar, Xin Zhang, J. Bao, 2016, Proceedings of the National Academy of Sciences of the United States of America.

Incorporation of quantum effects in generalized-transition-state theory

B. C. Garrett, R. T. Skodje, D. Truhlar, 1982 .

Explanation of the Source of Very Large Errors in Many Exchange-Correlation Functionals for Vanadium Dimer.

D. Truhlar, M. Tang, Wenjing Zhang, 2014, Journal of chemical theory and computation.

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.

Donald G Truhlar, Mingsheng Tang, D. Truhlar, 2013, Journal of chemical theory and computation.

Temperature-dependent kinetics of the atmospheric reaction between CH2OO and acetone.

D. Truhlar, Peng Wang, Bo Long, 2022, Physical Chemistry, Chemical Physics - PCCP.

Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N4.

D. Truhlar, Hua Guo, Jun Li, 2020, Journal of chemical theory and computation.

Reduced and quenched polarizabilities of interior atoms in molecules

C. Cramer, D. Truhlar, A. Marenich, 2013 .

Two-Dimensional Pd Rafts Confined in Copper Nanosheets for Selective Semihydrogenation of Acetylene.

J. Hupp, D. Truhlar, Xiaobing Hu, 2021, Nano letters (Print).

MULTI-COEFFICIENT CORRELATION METHOD FOR QUANTUM CHEMISTRY

D. Truhlar, J. Corchado, M. Sánchez, 1999 .

Optimized Parameters for Scaling Correlation Energy

Donald G. Truhlar, José C. Corchado, D. Truhlar, 1999 .

Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2004 .

Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2004 .

Ab initio calculations of the transition-state geometry and vibrational frequencies of the SN2 reaction of chloride with chloromethane

Donald G. Truhlar, D. Truhlar, Susan C. Tucker, 1989 .

Calculating and Characterizing the Charge Distributions in Solids.

D. Truhlar, Indrani Choudhuri, 2020, Journal of chemical theory and computation.

Dependence of transition state structure on substrate: the intrinsic C-13 kinetic isotope effect is different for physiological and slow substrates of the ornithine decarboxylase reaction because of different hydrogen bonding structures.

D. Truhlar, P. Paneth, D. Sicińska, 2005, Journal of the American Chemical Society.

Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen

Donald G. Truhlar, Christopher J. Cramer, Yao-Yuan Chuang, 1999 .

Monte Carlo trajectories: Dynamics of the reaction F +D2 on a semiempirical valence-bond potential energy surface

D. Truhlar, N. Blais, 1973 .

Nonequilibrium effects in chemical kinetics. Straight-line paths for homonuclear diatomic dissociation-recombination process

C. Lim, D. Truhlar, 1983 .

Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories.

D. Truhlar, D. Bonhommeau, 2008, The Journal of chemical physics.

Conical intersections and semiclassical trajectories: comparison to accurate quantum dynamics and analyses of the trajectories.

D. Truhlar, A. Jasper, 2005, The Journal of chemical physics.

Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops.

Yinan Shu, D. Truhlar, Xuefei Xu, 2023, Journal of chemical theory and computation.

Full-dimensional multi-state simulation of the photodissociation of thioanisole.

Shaohong L Li, D. Truhlar, 2017, The Journal of chemical physics.

Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections.

Yinan Shu, D. Truhlar, Kelsey A. Parker, 2017, The journal of physical chemistry letters.

Thermal and State-Selected Rate Coefficients for the O(3P) + HCl Reaction and New Calculations of the Barrier Height and Width†

B. C. Garrett, D. Truhlar, J. Bowman, 2001 .

Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3

Donald G. Truhlar, José C. Corchado, D. Truhlar, 2000 .

Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods.

Rubén Meana-Pañeda, Antonio Fernández-Ramos, D. Truhlar, 2017, Journal of chemical theory and computation.

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential

Donald G. Truhlar, Jingjing Zheng, Rubén Meana-Pañeda, 2013, Comput. Phys. Commun..

Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling.

D. Truhlar, Jingjing Zheng, Tao Yu, 2012, The journal of physical chemistry. A.

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

Kenneth L. Clarkson, Jingjing Zheng, Donald G. Truhlar, 2012, Comput. Phys. Commun..

Reaction-path dynamics in curvilinear internal coordinates including torsions

D. Truhlar, K. Nguyen, C. Jackels, 1996 .

Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates

D. Truhlar, C. Jackels, Zhenfei Gu, 1995 .

Improved canonical and microcanonical variational transition state theory calculations for a polyatomic reaction: OH+H2→H2O+H

Donald G. Truhlar, D. Truhlar, S. Rai, 1985 .

Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H

Donald G. Truhlar, D. Truhlar, Alan D. Isaacson, 1982 .

Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries

M. Winter, C. Grey, B. Yan, 2018, Nature Communications.

Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more.

D. Truhlar, P. Seal, Gbenga A. Oyedepo, 2013, The journal of physical chemistry. A.

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

D. Truhlar, D. Schwenke, S. L. Mielke, 1991 .

Conduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6

A. Stein, D. Truhlar, Yuan Fang, 2016 .

Quantum mechanical continuum solvation models for ionic liquids.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2012, The journal of physical chemistry. B.

Monte Carlo trajectory calculation of state-to-state cross sections for vibrational-rotational-translational energy transfer in argon-hydrogen collisions

D. Truhlar, N. Blais, 1982 .

Quasiclassical trajectory calculations compared to quantum mechanical reaction probabilities, rate constants, and activation energies for two different potential surfaces for the collinear reaction H2+I→ H+HI, including dependence on initial vibrational state

E. F. Hayes, D. Truhlar, J. Duff, 1978 .

MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries

D. Truhlar, Shuping Huang, Yi Li, 2018 .

Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni

D. Truhlar, Min Wei, Jingyun Ye, 2020 .

HLE17: An Efficient Way To Predict Band Gaps of Complex Materials

D. Truhlar, Indrani Choudhuri, 2019, The Journal of Physical Chemistry C.

Chapter 8. Semiclassical Multidimensional Tunnelling Calculations

D. Truhlar, 2020 .

The effects of steps, coupling to substrate vibrations, and surface coverage on surface diffusion rates and kinetic isotope effects: Hydrogen diffusion on Ni

D. Truhlar, T. Truong, 1990 .

Monte Carlo trajectory and master equation simulation of the nonequilibrium dissociation rate coefficient for Ar+H2→Ar+2H at 4500 K

D. Truhlar, K. Haug, N. Blais, 1987 .

Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants.

D. Truhlar, A. Galano, J. R. Álvarez-Idaboy, 2016, The journal of physical chemistry. A.

An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials

D. Truhlar, D. Schwenke, 1984 .

Calculation of semiconductor band gaps with the M06-L density functional.

D. Truhlar, Yan Zhao, 2009, The Journal of chemical physics.

Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase.

D. Truhlar, Jiali Gao, C. Alhambra, 2002, Journal of the American Chemical Society.

Erratum: Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods (Journal of Physical Chemistry A (2005) 109A (2015-2016))

D. Truhlar, Yan Zhao, Núria González-García, 2006 .

Density Functionals with Broad Applicability in Chemistry

Donald G. Truhlar, Yan Zhao, D. Truhlar, 2008 .

LONG-STANDING THEMES IN COMPUTATIONAL CHEMICAL DYNAMICS

Donald G. Truhlar, D. Truhlar, 1994 .

A comparative analysis of variational methods for inelastic and reactive scattering

D. Kouri, D. Truhlar, Yan Sun, 1990 .

New variational principles for photodissociation: L2 amplitude density and scattered wave methods

D. Kouri, D. Truhlar, 1989 .

Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical

B. C. Garrett, D. Truhlar, T. Truong, 1989 .

Dynamical Formulation of Transition State Theory: Variational Transition States and Semiclassical Tunneling

D. Truhlar, S. C. Tucker, 1989 .

Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase

D. Truhlar, R. Banerjee, P. Paneth, 2007, Proceedings of the National Academy of Sciences.

Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research

D. Truhlar, Xiaobin Liao, Yan Zhao, 2019, The Journal of Physical Chemistry C.

Additions and Corrections - Generalized Transition State Theory. Quantum Effects for Collinear Reactions of Hydrogen Molecules

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 1983 .

Density functional solvation model based on CM2 atomic charges

Donald G. Truhlar, Gregory D. Hawkins, Tianhai Zhu, 1998 .

Molecular quantum well at the C60/Au (111) interface

C. Lindstrom, D. Truhlar, Xiaoyang Zhu, 2006 .

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory.

D. Truhlar, Dayou Zhang, 2020, Journal of chemical theory and computation.

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2019, Journal of chemical theory and computation.

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory.

D. Truhlar, R. Peverati, 2012, Physical chemistry chemical physics : PCCP.

Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4.

D. Truhlar, Sijie Luo, 2013, Journal of chemical theory and computation.

A product branching ratio controlled by vibrational adiabaticity and variational effects: kinetics of the H + trans-N2H2 reactions.

D. Truhlar, Jingjing Zheng, F. Machado, 2012, The Journal of chemical physics.

Multicoefficient extrapolated density functional theory studies of pi...pi interactions: the benzene dimer.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, The journal of physical chemistry. A.

Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3

Donald G. Truhlar, D. Truhlar, B. Lynch, 2003 .

Multilevel geometry optimization

D. Truhlar, J. M. Rodgers, Patton L. Fast, 2000 .

Multi-coefficient Gaussian-3 method for calculating potential energy surfaces

D. Truhlar, M. Sánchez, Patton L. Fast, 1999 .

Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering

David E. Keyes, Youcef Saad, Donald G. Truhlar, 1995 .

Infinite basis limits in electronic structure theory

D. Truhlar, M. Sánchez, Patton L. Fast, 1999 .

Direct Dynamics Method for the Calculation of Reaction Rates

Donald G. Truhlar, D. Truhlar, 1995 .

Salt-rich solid electrolyte interphase for safer high-energy-density Li metal batteries with limited Li excess.

D. Truhlar, Yongyao Xia, Yonggang Wang, 2020, Chemical communications.

Embedded-cluster model for the effect of phonons on hydrogen surface diffusion on copper

D. Truhlar, Jack G. Lauderdale, 1986 .

Calculation of thermal rate coefficients from the quantum flux autocorrelation function: Converged results and variational quantum transition state theory for O+HD ⇆ OD+H and O+HD ⇆ OH+D

P. N. Day, D. Truhlar, 1991 .

Erratum: Generalized valence‐bond investigation of the reaction H+Br2→HBr+Br

D. Truhlar, P. Baybutt, L. R. Kahn, 1979 .

Potential energy surfaces for atom transfer reactions involving hydrogens and halogens

D. Truhlar, C. Parr, 1971 .

State‐to‐state differential and integral cross sections for vibrational‐rotational excitation and elastic scattering of electrons by N2 at 5–50 eV: Calculations using extended‐basis‐set Hartree–Fock wave functions

D. Truhlar, J. Rumble, M. Morrison, 1983 .

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

B. C. Garrett, D. Truhlar, G. Schenter, 2001 .

Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system

Donald G. Truhlar, Jingzhi Pu, José C. Corchado, 2001 .

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

Donald G. Truhlar, José C. Corchado, Jordi Villà, 2000 .

ABCRATE: A program for the calculation of atom-diatom reaction rates

B. C. Garrett, Gillian C. Lynch, D. Truhlar, 1998 .

The interface of electronic structure and dynamics for reactions in solution

Donald G. Truhlar, Christopher J. Cramer, Yao-Yuan Chuang, 1998 .

MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

Àngels González-Lafont, Donald G. Truhlar, Thanh N. Truong, 1993 .

Test of variational transition state theory and the least-action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state

B. C. Garrett, D. Kouri, D. Truhlar, 1985 .

WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations

B. C. Garrett, D. Truhlar, B. Garrett, 1984 .

Test of variational transition state theory with a large‐curvature tunneling approximation against accurate quantal reaction probabilities and rate coefficients for three collinear reactions with large reaction‐path curvature: Cl+HCl, Cl+DCl, and Cl+MuCl

B. C. Garrett, D. Bondi, D. Truhlar, 1983 .

A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions

B. C. Garrett, D. Truhlar, B. Garrett, 1983 .

Symmetry numbers and chemical reaction rates

Jorge M. C. Marques, Donald G. Truhlar, Benjamin A. Ellingson, 2007 .

Reproducibility of calculations on Li species with correlation-consistent basis sets

D. Truhlar, M. Kermani, Maryam Mansoori Kermani, 2023, Chemical Physics Letters.

Physical Molecular Mechanics Method for Damped Dispersion.

D. Truhlar, Bo Wang, Pragya Verma, 2017, The journal of physical chemistry. A.

Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters.

Hannah R. Leverentz, D. Truhlar, H. Leverentz, 2014, Journal of chemical theory and computation.

Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations.

Peng Bai, Donald G Truhlar, Hannah R Leverentz, 2014, The journal of physical chemistry letters.

Water 16-mers and hexamers: assessment of the three-body and electrostatically embedded many-body approximations of the correlation energy or the nonlocal energy as ways to include cooperative effects.

Hannah R. Leverentz, D. Truhlar, Helena W. Qi, 2013, The journal of physical chemistry. A.

A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects.

Donald G Truhlar, Jingjing Zheng, Piotr Piecuch, 2008, The Journal of chemical physics.

Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies

D. Truhlar, Jan M. L. Martin, Patton L. Fast, 2000 .

Statistical thermodynamics of bond torsional modes

Donald G. Truhlar, Yao-Yuan Chuang, D. Truhlar, 2000 .

Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine.

Hannah R. Leverentz, D. Truhlar, H. Leverentz, 2013, The journal of physical chemistry. A.

M06-SX screened-exchange density functional for chemistry and solid-state physics

D. Truhlar, Pragya Verma, Ying Wang, 2020, Proceedings of the National Academy of Sciences of the United States of America.

HLE17: An Improved Local Exchange-Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

Donald G. Truhlar, Pragya Verma, D. Truhlar, 2017 .

HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies.

Donald G Truhlar, Pragya Verma, D. Truhlar, 2017, The journal of physical chemistry letters.

Potential energy surface of triplet O4.

D. Truhlar, Z. Varga, Y. Paukku, 2018, The Journal of chemical physics.

MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations

Donald G. Truhlar, D. Truhlar, Patton L. Fast, 2000 .

Genome and Large-scale Screening of Nanoporous Materials 9:00 am Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separation and Chemical Conversions

O. Borodin, M. Deem, J. Hupp, 2016 .

Nanoporous Materials Genome Center All-Hands Meeting

O. Borodin, M. Deem, J. Hupp, 2014 .

Charge Model 4 and Intramolecular Charge Polarization.

Donald G Truhlar, Aleksandr V Marenich, Ryan M Olson, 2007, Journal of chemical theory and computation.

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.

Donald G Truhlar, Christopher J Cramer, C. Cramer, 2005, Journal of chemical theory and computation.

Improved methods for semiempirical solvation models

Donald G. Truhlar, Gregory D. Hawkins, Christopher J. Cramer, 1995, J. Comput. Chem..

A SEMIEMPIRICAL QUANTUM MECHANICAL SOLVATION MODEL FOR SOLVATION FREE ENERGIES IN ALL ALKANE SOLVENTS

David J. Giesen, Donald G. Truhlar, Christopher J. Cramer, 1995 .

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

Àngels González-Lafont, Donald G. Truhlar, B. C. Garrett, 1993 .

Variational transition state theory without the minimum-energy path

D. Truhlar, J. Villá, 1997 .

Finite-difference boundary-value method for determination of resonance widths in atomic collisions☆

D. Truhlar, 1974 .

Computational Chemical Dynamics of Complex Systems

D. Truhlar, 2010 .

Density Functionals for Noncovalent Interaction Energies of Biological Importance.

Yan Zhao, D. Truhlar, Yan Zhao, 2007, Journal of chemical theory and computation.

Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4

Donald G. Truhlar, Orlando Roberto-Neto, D. Truhlar, 1998 .

Simple perturbation theory estimates of equilibrium constants from force fields

D. Truhlar, A. D. Isaacson, 1991 .

Rotational excitation of hydrogen molecules by collisions with hydrogen atoms. [interstellar gas energetics]

D. Truhlar, S. Green, 1979 .

Monte Carlo Trajectory Study of Ar + H2Collisions: Translation to Vibration Energy Transfer from Different Initial States

D. Truhlar, N. Blais, 1977 .

Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation.

S. M. Sarathy, P. Dagaut, D. Truhlar, 2023, Proceedings of the National Academy of Sciences of the United States of America.

Infinite‐order sudden approximation for rotational excitation of hydrogen molecules by electrons in the energy range 10–40 eV

D. Truhlar, M. Brandt, Ruth E. Poling, 1976 .

Converged calculations of rotational energy transfer in HFHF collisions

D. Truhlar, D. Schwenke, 1987 .

Adiabatic states derived from a spin-coupled diabatic transformation: semiclassical trajectory study of photodissociation of HBr and the construction of potential curves for LiBr+.

Rosendo Valero, Donald G Truhlar, D. Truhlar, 2008, The journal of physical chemistry. A.

Quantized dynamical bottlenecks and transition state control of the reaction of D with H2: Effect of varying the total angular momentum

D. Truhlar, S. L. Mielke, D. Chatfield, 2000 .

Direct calculation of the reactive transition matrix by L2 quantum mechanical variational methods with complex boundary conditions

D. Kouri, D. Truhlar, C. Yu, 1989 .

Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions

D. Truhlar, A. Kuppermann, 1970 .

Quantum Photochemistry. The Competition between Electronically Nonadiabatic Reaction and Electronic-to-Vibrational, Rotational, Translational Energy Transfer in Br Collisions with H

D. Truhlar, D. Schwenke, S. L. Mielke, 1995 .

Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction

D. Truhlar, D. Schwenke, S. L. Mielke, 1995 .

A New Potential Energy Surface for H2Br and Its Use To Calculate Branching Ratios and Kinetic Isotope Effects for the H + HBr Reaction

F. B. Brown, Gillian C. Lynch, D. Truhlar, 1995 .

Potential energy surfaces for polyatomic reaction dynamics

Mark S. Gordon, Donald G. Truhlar, Rozeanne Steckler, 1987 .

POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

Donald G. Truhlar, B. C. Garrett, Rozeanne Steckler, 1987 .

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2020, The journal of physical chemistry letters.

Quantum Mechanical Rate Coefficients for the Cl + H2 Reaction

Thomas C. Allison, Donald G. Truhlar, David W. Schwenke, 1996 .

The effect of Wigner singularities on low‐temperature vibrational relaxation rates

D. Truhlar, D. Schwenke, 1985 .

Quantum mechanical differential and integral cross sections for state‐to‐state vibrational excitation of I2 by He

D. Truhlar, D. Schwenke, 1984 .

Rapid convergence of V–V energy transfer calculated using adiabatic basis functions. I. An accurate two‐state model for low‐energy resonant V–V energy transfer. II.

D. Thirumalai, D. Truhlar, 1982 .

The role of collective solvent coordinates and nonequilibrium solvation in charge-transfer reactions

B. C. Garrett, D. Truhlar, G. Schenter, 2001 .

Polarized Molecular Orbital Model Chemistry. II. The PMO Method.

Hannah R. Leverentz, D. Truhlar, Jiali Gao, 2011, Journal of chemical theory and computation.

Introduction to Molecular Dynamics and Chemical Kinetics

Donald G. Truhlar, Kurt V. Mikkelsen, K. Mikkelsen, 1996 .

Photogenerated Charge Separation in a CdSe Nanocluster Encapsulated in a Metal–Organic Framework for Improved Photocatalysis

D. Truhlar, Indrani Choudhuri, 2020 .

Diabatization by Machine Intelligence.

Donald G Truhlar, Yinan Shu, Yinan Shu, 2020, Journal of chemical theory and computation.

Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis

R. Kosloff, J. Polanyi, D. Truhlar, 1999 .

Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born-Oppenheimer Trajectories

D. Truhlar, 2007 .

Quantum mechanical reaction rate constants by vibrational configuration interaction: the OH + H2->H2O + H reaction as a function of temperature.

D. Truhlar, A. Chakraborty, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Quantum free‐energy calculations: Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions

D. Truhlar, R. Q. Topper, 1992 .

Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions

B. C. Garrett, D. Truhlar, B. Garrett, 1985 .

Erratum: Multiple potential energy surfaces for reactions of species in degenerate electronic states (J. Chem. Phys. (1972) 56 (3189))

D. Truhlar, 1974 .

Self-Interaction Error in Density Functional Theory: An Appraisal.

Donald G Truhlar, Laura Gagliardi, D. Truhlar, 2018, The journal of physical chemistry letters.

Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reaction

D. Truhlar, Jiali Gao, J. Pu, 2006 .

Transition State Modeling for Catalysis

Donald G. Truhlar, Keiji Morokuma, K. Morokuma, 1999 .

Linearized Pair-Density Functional Theory.

D. Truhlar, M. Hermes, Laura Gagliardi, 2023, Journal of chemical theory and computation.

Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction.

D. Truhlar, A. Lykhin, Laura Gagliardi, 2023, The journal of physical chemistry. A.

Multiconfiguration Pair-Density Functional Theory.

D. Truhlar, L. Gagliardi, Prachi Sharma, 2021, Annual review of physical chemistry.

Machine-Learned Energy Functionals for Multiconfigurational Wave Functions.

D. Truhlar, L. Gagliardi, Daniel S King, 2021, The journal of physical chemistry letters.

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory.

D. Truhlar, L. Gagliardi, M. Hermes, 2020, The journal of physical chemistry letters.

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2023, Journal of chemical theory and computation.

Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2022, Journal of Chemical Theory and Computation.

Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings.

D. Truhlar, L. Gagliardi, Chen Zhou, 2022, The journal of physical chemistry. A.

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states.

R. Lindh, D. Truhlar, L. Gagliardi, 2021, Journal of Chemical Physics.

Spin-Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce+, and the Bond Dissociation Energy of CeH+ Proves to Be Challenging for Theory.

D. Truhlar, Jiaxin Ning, 2021, Journal of chemical theory and computation.

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT.

Donald G Truhlar, Laura Gagliardi, Jie J Bao, 2018, Journal of chemical theory and computation.

Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching.

D. Truhlar, A. Jasper, Chaoyuan Zhu, 2005, Journal of chemical theory and computation.

Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

D. Truhlar, A. Jasper, S. Stechmann, 2002 .

Quantum mechanical and crossed beam study of vibrational excitation of N2 by electron impact at 30–75 eV

D. Truhlar, A. Chutjian, S. Trajmar, 1977 .

Effect of electron correlation in the target wavefunction on electron-molecule scattering

W. J. Stevens, D. Truhlar, J. Rumble, 1984 .

Low‐energy electron–molecule scattering: Comparison of coupled channel treatments of e−N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential

D. Truhlar, J. Rumble, 1979 .

Variational Transition-State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4 → C2H5

Àngels González-Lafont, José M. Lluch, Donald G. Truhlar, 1999 .

Chemical Bonding in Isoelectronic NdO2 and SmO22+

D. Truhlar, Jiaxin Ning, 2023, The Journal of Physical Chemistry A.

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2021, Journal of Chemical Physics.

Photochemistry in a dense manifold of electronic states: photodissociation of CH2ClBr.

D. Truhlar, Rosendo Valero, 2012, The Journal of chemical physics.

Nonadiabatic Trajectories at an Exhibition

Donald G. Truhlar, D. Truhlar, Michael D. Hack, 2000 .

QUANTUM MECHANICAL AND QUASICLASSICAL TRAJECTORY SURFACE HOPPING STUDIES OF THE ELECTRONICALLY NONADIABATIC PREDISSOCIATION OF THE A STATE OF NAH2

Donald G. Truhlar, David W. Schwenke, Yuri L. Volobuev, 1999 .

New version of program for calculating differential and integral cross sections for quantum mechanical scattering problems from reactance or transition matrices

D. Truhlar, M. Brandt, K. Onda, 1984 .

Elastic scattering and rotational excitation of a polyatomic molecule by electron impact - Acetylene

D. Thirumalai, D. Truhlar, K. Onda, 1981 .

Comparison of local exchange potentials for electron–N2 scattering

D. Truhlar, J. Rumble, 1980 .

Vibrational excitation in CO by electron impact in the energy range 10-90 eV.

D. Truhlar, A. Chutjian, S. Trajmar, 1972 .

Electron scattering by molecules with and without vibrational excitation. v. elastic scattering and nonresonant vibrational excitation of N2 at 30-83 eV

D. Truhlar, 1972 .

Electron–molecule scattering at intermediate energy. Centrifugal‐dominant channel decoupling and the INDOX polarized SCF model applied to N2 at 50 eV

D. Truhlar, K. Onda, 1979 .

Erratum: Ab initio and semiempirical calculations of the static potential for electron scattering of the nitrogen molecule (The Journal of Chemical Physics (1972) 57 (4788))

D. Truhlar, T. Dunning, F. A. Van-Catledge, 1978 .

Errata and addenda: Low‐energy electron–molecule scattering: Comparison of coupled channel treatments of e−N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential [J. Chem. Phys. 70, 4102 (1979)]

D. Truhlar, J. Rumble, 1980 .

Accurate partial resonance widths for collinear reactive collisions

D. Truhlar, D. Schwenke, 1987 .

Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions.

P. Zhang, D. Truhlar, Jingjing Zheng, 2022, Journal of chemical theory and computation.

Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy.

Yinan Shu, D. Truhlar, Linyao Zhang, 2018, Physical chemistry chemical physics : PCCP.

Generalized transition state theory in terms of the potential of mean force

Gregory K. Schenter, Donald G. Truhlar, B. C. Garrett, 2003 .

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.

Yan Zhao, Carlo Adamo, Denis Jacquemin, 2010, Journal of chemical theory and computation.

Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Donald G. Truhlar, Haoyu S. Yu, Lucas J. Fiedler, 2017, Comput. Phys. Commun..

Permutationally Restrained Diabatization by Machine Intelligence.

Yinan Shu, D. Truhlar, Z. Varga, 2021, Journal of chemical theory and computation.

Properties of nonadiabatic couplings and the generalized Born–Oppenheimer approximation

Donald G. Truhlar, Brian K. Kendrick, C. Mead, 2002 .

Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity.

D. Truhlar, Zhandong Wang, L. Xing, 2018, Journal of the American Chemical Society.

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

M. Natália D. S. Cordeiro, Donald G. Truhlar, David Ferro-Costas, 2018, Comput. Phys. Commun..

Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity.

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2012, Physical chemistry chemical physics : PCCP.

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State.

Donald G Truhlar, Prasenjit Seal, D. Truhlar, 2012, The journal of physical chemistry letters.

Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations.

Benjamin A. Ellingson, D. Truhlar, S. L. Mielke, 2006, The Journal of chemical physics.

High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations.

D. Truhlar, S. L. Mielke, V. Lynch, 2005, The journal of physical chemistry. A.

Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions.

Donald G Truhlar, Jiali Gao, Jingzhi Pu, 2006, Journal of the American Chemical Society.

Free Energy Surface, Reaction Paths, and Kinetic Isotope Effect of Short-Chain Acyl-CoA Dehydrogenase

D. Truhlar, Jiali Gao, M. Garcia-Viloca, 2003 .

Reduced Mass in the One-Dimensional Treatment of Tunneling

B. C. Garrett, D. Truhlar, 2003 .

Erratum: Electron Scattering by H2 with and without Vibrational Excitation. I. Quantum‐Mechanical Theory

D. Truhlar, J. Rice, 1970 .

Ab initio self-consistent-field polarizabilities and electron-molecule adiabatic polarization potentials. III. N 2

D. Truhlar, D. Dixon, R. Eades, 1979 .

Polarization Potentials for Electron Scattering

D. Truhlar, D. Dixon, F. A. Van-Catledge, 1979 .

A class IV charge model for molecular excited states

Donald G. Truhlar, Christopher J. Cramer, Jiabo Li, 1999 .

Time-dependent wavepacket algorithm for inelastic molecule-molecule scattering

D. Kouri, D. Truhlar, D. Schwenke, 1991 .

RMPROP: A Computer Program for Quantum Mechanical Close Coupling Calculations for Inelastic Collisions

Michael J. Unekis, D. Truhlar, D. Schwenke, 1991 .

Supercomputer Chemistry At the University of Minnesota

Klavs F. Jensen, Donald G. Truhlar, Matthew Tirrell, 1988 .

Storage management strategies in large-scale quantum dynamics calculations

D. Kouri, R. Schweitzer, J. H. Zhang, 1987 .

Supercomputer Research in Chemistry and Chemical Engineering

Donald G. Truhlar, Lavs F. Jensen, D. Truhlar, 1987 .

Comparison of close coupling and quasiclassical trajectory calculations for rotational energy transfer in the collision of two HF molecules on a realistic potential energy surface

M. Coltrin, D. Truhlar, D. Schwenke, 1987 .

Localized Gaussian wave packet methods for inelastic collisions involving anharmonic oscillators

R. T. Skodje, D. Truhlar, 1984 .

Full‐response pseudochannels: A new method for converging coupled‐channels scattering calculations. Theory and examples

D. Thirumalai, D. Truhlar, 1982 .

Quasiclassical trajectory calculations and quantal wave packet calculations for vibrational energy transfer at energies above the dissociation threshold

D. Truhlar, K. Kulander, J. Gray, 1980 .

Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories

D. Truhlar, J. Duff, 1975 .

Use of semiclassical collision theory to compare analytic fits to the interaction potential for vibrational excitation of H2 by He

D. Truhlar, J. Duff, 1975 .

Semiclassical treatment of rainbow maxima in differential cross sections for inelastic scattering

D. Truhlar, 1973 .

Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc).

Donald G Truhlar, Joshua Borycz, Pragya Verma, 2013, Inorganic chemistry.

Reaction‐path analysis of the tunneling splitting in fluxional molecules: Application to the degenerate rearrangement of hydrogen fluoride dimer

F. B. Brown, P. Rejto, D. Truhlar, 1986 .

Rational Drug Design

J. Blaney, D. Truhlar, A. Hopfinger, 2012 .

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O.

J. Paier, D. Truhlar, J. Long, 2016, Inorganic chemistry.

Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)

D. Truhlar, Pragya Verma, R. Maurice, 2015 .

Sensitivity of molecular dynamics simulations to the choice of the X‐ray structure used to model an enzymatic reaction

D. Truhlar, Jiali Gao, M. Garcia-Viloca, 2004, Protein science : a publication of the Protein Society.

Energy-adapted basis sets for quantal scattering calculations

D. Truhlar, G. Staszewska, 1987 .

2?* Calculations of Accurate Quantal-dynamical Reactive Scattering Transition Probabilities and their Use to test Semiclassical Applications

B. C. Garrett, D. Kouri, J. H. Zhang, 1987 .

Complex generalized minimal residual algorithm for iterative solution of quantum-mechanical reactive scattering equations

Melissa S. Reeves, Donald G. Truhlar, David W. Schwenke, 1992 .

New time-dependent and time-independent computational methods for molecular collisions

D. Kouri, J. H. Zhang, D. Truhlar, 1988 .

Structures, Rugged Energetic Landscapes, and Nanothermodynamics of Aln (2 ≤ n ≤ 65) Particles

Donald G. Truhlar, D. Truhlar, Zhenhua Li, 2007 .

The Multilink F* Method for QM/MM Calculations of Complex Systems.

D. Truhlar, L. Gagliardi, Xin‐Ping Wu, 2019, Journal of chemical theory and computation.

Explanation of the unusual temperature dependence of the atmospherically important OH + H(2)S --> H(2)O + HS reaction and prediction of the rate constant at combustion temperatures.

Donald G Truhlar, Benjamin A. Ellingson, D. Truhlar, 2007, Journal of the American Chemical Society.

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.

D. Truhlar, R. Peverati, 2012, The Journal of chemical physics.

Interpolated variational transition-state theory and semiclassical tunneling calculations of the rate constant of the reaction hydroxyl + ethane at 200-3000 K

D. Truhlar, Vasilios S. Melissas, 1994 .

Statistical‐diabatic model for state‐selected reaction rates. Theory and application of vibrational‐mode correlation analysis to OH(nOH)+H2(nHH)→H2O+H

D. Truhlar, A. D. Isaacson, 1982 .

Strong dependence on multistructural anharmonicity of the relative rates of intramolecular H-migration in alkylperoxyl and methylcyclohexylperoxyl radicals

D. Truhlar, Lili Xing, Liu Lian, 2021 .

Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations.

Donald G Truhlar, Andreas Heyden, Hai Lin, 2007, The journal of physical chemistry. B.

Dual Lithiophilic Structure for Uniform Li Deposition.

D. Truhlar, Yongyao Xia, Yonggang Wang, 2019, ACS applied materials & interfaces.

Erratum: Monte Carlo trajectory and master equation simulation of the nonequilibrium dissociation rate coefficient for Ar+H2→Ar+2H at 4500 K [J. Chem. Phys. 86, 2697 (1987)]

D. Truhlar, K. Haug, N. Blais, 1992 .

New techniques for the study of non-equilibrium effects in non-first-order systems

C. Lim, D. Truhlar, 1985 .

Eigenmode analysis of vibrational and rotational energy relaxation in nonlinear systems

D. Truhlar, K. Haug, 1985 .

Inclusion of Quantum Mechanical Vibrational Energy in Reactive Potentials of Mean Force

D. Truhlar, Jiali Gao, C. Alhambra, 2001 .

Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.

D. Truhlar, M. Dinpajooh, S. L. Mielke, 2013, The Journal of chemical physics.

Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies

D. Truhlar, S. L. Mielke, 2001 .

Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics.

Donald G Truhlar, Chaoyuan Zhu, Kuo Kan Liang, 2008, The Journal of chemical physics.

Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes.

A. Stein, D. Truhlar, Jinbo Hu, 2016, The Journal of chemical physics.

Molecular Modeling of Environmentally Important Processes: Reduction Potentials

Donald G. Truhlar, Christopher J. Cramer, John A. Bumpus, 2004 .

The existence of straight‐line paths, invariant vectors, and invariant tensors characterizing nonequilibrium state distributions during chemical reactions

C. Lim, D. Truhlar, 1983 .

Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D

Donald G. Truhlar, Robert B. Walker, B. C. Garrett, 1980 .

Stabilization methods for quantum mechanical resonance states of four-body systems

Yuri L. Volobuev, D. Truhlar, 2000 .

Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.

D. Truhlar, Miho Isegawa, 2013, The Journal of chemical physics.

Universal reaction field model based on ab initio Hartree–Fock theory

Donald G. Truhlar, Gregory D. Hawkins, Christopher J. Cramer, 1998 .

Proposal Id Number: St47883 Title: Computational Chemical Dynamics of Complex Systems Principal Investigator

D. Truhlar, I. Alecu, R. Meana-Pañeda, 2022 .

UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis

D. Truhlar, Shuping Huang, Huimin Yin, 2021 .

Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity.

A. Stein, D. Truhlar, Yuan Fang, 2015, Journal of the American Chemical Society.

Polarization of the nucleic acid bases in aqueous solution

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 1992 .

Reductive dechlorination of hexachloroethane in the environment: mechanistic studies via computational electrochemistry.

C. Cramer, D. Truhlar, D G Truhlar, 2001, Journal of the American Chemical Society.

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

Donald G. Truhlar, Jiali Gao, Jingzhi Pu, 2004 .

Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics

Donald G. Truhlar, Jiali Gao, Jingzhi Pu, 2004 .

Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2010, Journal of chemical theory and computation.

Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions

Donald G. Truhlar, David L. Cochrane, D. Truhlar, 1988, Parallel Comput..

Matrix effective potential for electronic response in electron scattering with application to He at 30–400 eV impact energy

D. Truhlar, K. Onda, 1980 .

Tests of INDO/1s and INDOXI/1s methods for the calculation of the static potential for electron scat

D. Truhlar, F. A. Van-Catledge, 1976 .

Elastic scattering of electrons by hydrogen molecules at intermediate energies

D. Truhlar, J. Rice, 1974 .

Electron scattering with and without vibrational excitation. VIII. Comment on a theory of small-energy-transfer collisions dominated by long-range forces

D. Truhlar, 1973 .

Test of Massey's method for calculating the static potential for electron scattering by N2

D. Truhlar, 1972 .

New methods for calculating scattering cross sections for rearrangement collisions

D. Truhlar, J. Abdallah, 1974 .

Tests of approximate methods for the calculation of the static potential for electron scattering by CO

D. Truhlar, F. A. Van-Catledge, 1973 .

Ab initio SCF probabilities and electron-molecule adiabatic polarisation potentials. I. H2

D. Truhlar, D. Dixon, R. Eades, 1979 .

Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H

D. Truhlar, Michael D. Hack, 1999 .

Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules

C. Mead, D. Truhlar, 2003 .

Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase.

Donald G Truhlar, Jiali Gao, D. Truhlar, 2007, The journal of physical chemistry. A.

Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane.

D. Truhlar, A. Chakraborty, 2006, The Journal of chemical physics.

Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction.

Donald G Truhlar, Joel M Bowman, Arindam Chakraborty, 2004, The Journal of chemical physics.

A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms.

D. Truhlar, A. Fernández-Ramos, 2005, Journal of chemical theory and computation.

Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates

D. Truhlar, J. Corchado, A. Fernández-Ramos, 2002 .

Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods

Donald G. Truhlar, Yao-Yuan Chuang, D. Truhlar, 1999 .

TESTING THE ACCURACY OF PRACTICAL SEMICLASSICAL METHODS: VARIATIONAL TRANSITION STATE THEORY WITH OPTIMIZED MULTIDIMENSIONAL TUNNELING

D. Truhlar, T. C. Allison, 1998 .

Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2→N2H+H 2

D. Truhlar, Y. Chuang, 1997 .

The definition of reaction coordinates for reaction‐path dynamics

B. C. Garrett, D. Truhlar, T. Truong, 1991 .

Surface diffusion of hydrogen on copper: the effect of phonon-adsorbate coupling on the diffusion rate

D. Truhlar, T. Truong, 1987 .

A versatile single-ion electrolyte with a Grotthuss-like Li conduction mechanism for dendrite-free Li metal batteries

D. Truhlar, Yongyao Xia, Yonggang Wang, 2019, Energy & Environmental Science.

Multi-coefficient Correlation Method: Comparison of Specific-Range Reaction Parameters to General Parameters for CnHxOy Compounds

D. Truhlar, Nathan E. Schultz, Patton L. Fast, 2001 .

Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000)]

D. Truhlar, Y. Chuang, 2004 .

Assessment of Model Chemistries for Noncovalent Interactions.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2006, Journal of chemical theory and computation.

Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry

D. Truhlar, J. Bao, Bo Long, 2019, Nature Communications.

Erratum: Vibrational excitation in Co by electron impact in the energy range 10-90 eV (Physical Review Letters (1974) 33, 25)

D. Truhlar, A. Chutjian, S. Trajmar, 1974 .

Reaction path power series analysis of NH3 inversion

D. Truhlar, R. Steckler, 1990 .

Projection operator method for geometry optimization with constraints

Donald G. Truhlar, Meishan Zhao, D. Truhlar, 1991 .

Additions and Corrections - Incorporation of Quantum Effects in Generalized-Transition-State Theory

Donald G. Truhlar, B. C. Garrett, Rex T. Skodje, 1983 .

Can a single-reference approach provide a balanced description of ground and excited states? A comparison of the completely renormalized equation-of-motion coupled-cluster method with multireference quasidegenerate perturbation theory near a conical intersection and along a photodissociation coordin

Donald G Truhlar, Piotr Piecuch, Shikha Nangia, 2005, The journal of physical chemistry. A.

Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.

Donald G Truhlar, Yan Zhao, D. Truhlar, 2005, The journal of physical chemistry. A.

Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.

Donald G Truhlar, Hai Lin, D. Truhlar, 2005, The journal of physical chemistry. A.

Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians

Titus V. Albu, D. Truhlar, J. Pu, 2004 .

Erratum: “Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions” [J. Chem. Phys. 116, 5424 (2002)]

D. Truhlar, A. Jasper, S. Stechmann, 2002 .

Reply to Comment on Molecular Mechanics for Chemical Reactions

D. Truhlar, 2002 .

On the nonexistence of strictly diabatic molecular electronic bases

C. Mead, D. Truhlar, B. Kendrick, 2000 .

Detailed study of the interaction of covalent and ionic states in collisions of Na and K with H

R. W. Numrich, D. Truhlar, 1978 .

Charge Model 3: A class IV Charge Model based on hybrid density functional theory with variable exchange

P. Winget, C. Cramer, D. Truhlar, 2002 .

Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations.

D. Truhlar, S. L. Mielke, V. Lynch, 2004, The Journal of chemical physics.

Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD

B. C. Garrett, Gillian C. Lynch, D. Kouri, 1989 .

Nonequilibrium Solvation Effects for a Polyatomic Reaction in Solution

D. Truhlar, Y. C. And, 1999 .

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

Donald G Truhlar, Prachi Sharma, Laura Gagliardi, 2018, Journal of chemical theory and computation.

Model space diabatization for quantum photochemistry.

Michael W. Schmidt, Shaohong L Li, M. Gordon, 2015, The Journal of chemical physics.

NON-BORN-OPPENHEIMER CHEMISTRY: POTENTIAL SURFACES, COUPLINGS, AND DYNAMICS

Donald G. Truhlar, Brian K. Kendrick, Ahren W. Jasper, 2004 .

Correlation balance in basis sets for electronic structure calculations

M. Gordon, D. Truhlar, 1987 .

Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4

B. Smit, J. Neaton, C. Cramer, 2014 .

Potential Energy Surfaces

Donald G. Truhlar, D. Truhlar, 2003 .

Erratum: “Energetic and structural features of the CH4+O(3P)→CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?” [J. Chem. Phys. 111, 10046 (1999)]

D. Truhlar, F. Machado, O. Roberto-Neto, 2000 .

Variational Transition-State Theory with Multidimensional, Semiclassical, Ground-State Transmission Coefficients: Applications to Secondary Deuterium Kinetic Isotope Effects in Reactions Involving Methane and Chloromethane

Gillian C. Lynch, D. Truhlar, Àngels González-Lafont, 1992 .

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ.

D. Truhlar, Jingjing Zheng, H. Leverentz, 2009, Journal of chemical theory and computation.

MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants

B. C. Garrett, Gillian C. Lynch, J. Stewart, 1995 .

Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K

D. Truhlar, Vasilios S. Melissas, 1993 .

Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory.

D. Truhlar, M. Higashi, 2008, Journal of chemical theory and computation.

Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling.

D. Truhlar, Jingjing Zheng, M. Rostkowski, 2009, Journal of chemical theory and computation.

Variational reaction path algorithm

D. Truhlar, Patton L. Fast, 1998 .

POTLIB 2001: A potential energy surface library for chemical systems☆

Thomas C. Allison, Albert F. Wagner, Donald G. Truhlar, 2002 .

Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem.

D. Truhlar, Siriluk Kanchanakungwankul, 2021, Journal of chemical theory and computation.

Molecular modeling of complex chemical systems.

D. Truhlar, 2008, Journal of the American Chemical Society.

Degeneracy-corrected perturbation theory for electronic structure calculations

D. Truhlar, J. Almlöf, X. Assfeld, 1995 .

Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics

Donald G. Truhlar, Yuri L. Volobuev, D. Truhlar, 2000 .

Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking.

D. Truhlar, M. Iron, A. Sorkin, 2008, Journal of chemical theory and computation.

Accurate dipole moments from Hartree-Fock calculations by means of class IV charges

Donald G. Truhlar, Christopher J. Cramer, Jiabo Li, 1999 .

Predicting adsorption coefficients at air-water interfaces using universal solvation and surface area models

C. Cramer, D. Truhlar, Casey P. Kelly, 2004 .

Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings

Yuri L. Volobuev, D. Truhlar, Michael D. Hack, 2000 .

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

Donald G. Truhlar, Christopher J. Cramer, Jaroslaw Kalinowski, 2004 .

How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?

D. Truhlar, Dihua Wu, 2021, Journal of chemical theory and computation.

Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3

D. Truhlar, T. Truong, 1990 .

Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry.

Donald G Truhlar, Massimo Olivucci, D. Truhlar, 2013, The journal of physical chemistry letters.

Chapter 3:Quantum Catalysis in Enzymes

D. Truhlar, P. Paneth, A. Dybala-Defratyka, 2009 .

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

D. Truhlar, J. Pu, P. Paneth, 2004 .

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

Haoyu S. Yu, D. Truhlar, Xuefei Xu, 2015 .

2 Reaction of Acetate Ion with 1,2-Dichloroethane

Lingchun Song, D. Truhlar, Jiali Gao, 2009 .

How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?

D. Truhlar, Ying Wang, Xianwei Wang, 2017, Journal of chemical theory and computation.

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method.

Thomas F. Miller, D. Truhlar, A. Jasper, 2004, Journal of Chemical Physics.

Vibrational partition functions calculated from limited information

D. Truhlar, A. D. Isaacson, 1984 .

Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries

Donald G. Truhlar, Gregory D. Hawkins, Christopher J. Cramer, 1998 .

Electrostatic component of solvation: Comparison of SCRF continuum models

Manuel F. Ruiz-López, F. Javier Luque, F. J. Luque, 2003, J. Comput. Chem..

Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent.

C. Cramer, D. Truhlar, B. Ramachandran, 2002, Journal of Organic Chemistry.

Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules.

Benjamin G. Janesko, I. Ciofini, C. Adamo, 2023, The journal of physical chemistry letters.

Application of the variational least squares method to inelastic scattering

D. Truhlar, J. Abdallah, 1974 .

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations.

Donald G Truhlar, Andreas Heyden, D. Truhlar, 2008, Journal of chemical theory and computation.

Transition states of spin-forbidden reactions.

D. Truhlar, Bohm-Jung Yang, L. Gagliardi, 2018, Physical chemistry chemical physics : PCCP.

Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations

D. Truhlar, 2002 .

Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential.

Yinan Shu, D. Truhlar, Z. Varga, 2023, The journal of physical chemistry. A.

Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase.

D. Truhlar, Jiali Gao, Shuhua Ma, 2007, Journal of the American Chemical Society.

Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl

Mark S. Gordon, Kim K. Baldridge, Donald G. Truhlar, 1989 .

Semiclassical Multistate Dynamics for Six Coupled 5A' States of O + O2.

Yinan Shu, D. Truhlar, Z. Varga, 2023, Journal of chemical theory and computation.

Application of a universal solvation model to nucleic acid bases: comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory.

C. Cramer, D. Truhlar, D G Truhlar, 1999, Biophysical chemistry.

Predicting aqueous free energies of solvation as functions of temperature.

Donald G Truhlar, Christopher J Cramer, C. Cramer, 2006, The journal of physical chemistry. B.

Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 2005 .

Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur.

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 2008, The journal of physical chemistry. B.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Adiabatic Theory of Chemical Reactions

D. Truhlar, 1970 .

Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems.

Elizabeth A. Amin, D. Truhlar, H. Leverentz, 2012, Journal of chemical theory and computation.

Improved density functionals for water.

Donald G Truhlar, D. Truhlar, Erin E. Dahlke, 2005, The journal of physical chemistry. B.

Non‐Born—Oppenheimer Molecular Dynamics

D. Truhlar, A. Jasper, S. Nangia, 2006 .

The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations

D. Truhlar, Michael D. Hack, A. Jasper, 2001 .

Linear Algebraic Formulation of Reactive Scattering with General Basis Functions

D. Truhlar, D. Schwenke, S. L. Mielke, 1994 .

Mathematical Frontiers in Computational Chemical Physics

Donald G. Truhlar, D. Truhlar, 2012 .

Computational quantum chemistry of metal–organic frameworks

D. Truhlar, Jingyun Ye, Indrani Choudhuri, 2023, Chemical Physics Reviews.

Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges

Donald G. Truhlar, Tianhai Zhu, Christopher J. Cramer, 1999 .

Anionic Oxygen Redox in the High-Lithium Material Li8SnO6

A. Stein, D. Truhlar, Z. Hou, 2021 .

Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.

Donald G Truhlar, Shaohong L Li, Aleksandr V Marenich, 2014, The journal of physical chemistry letters.

Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell.

Donald G Truhlar, Aleksandr V Marenich, Chang-Guo Zhan, 2010, Journal of chemical theory and computation.

Many-body tight-binding model for aluminum nanoparticles

D. Truhlar, Nathan E. Schultz, G. Staszewska, 2005 .

Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics.

D. Truhlar, O. Tishchenko, 2007, Journal of chemical theory and computation.

Final Author Version Global Potential Energy Surfaces with Correct Permutation Symmetry by Multi-Configuration Molecular Mechanics

D. Truhlar, O. Tishchenko, 2006 .

Magnetic Bistability of Molecules in Homogeneous Solution at Room Temperature

B. C. Garrett, G. Schatz, D. Truhlar, 2011, Science.

Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl

D. Truhlar, S. C. Tucker, 1990 .

Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change.

Benjamin A. Ellingson, D. Truhlar, J. Pu, 2005, Journal of the American Chemical Society.

Thermochemical kinetic analysis of tunneling and the incorporation of tunneling contributions in thermochemical kinetics

B. C. Garrett, D. Truhlar, 1989 .

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.

D. Truhlar, O. Tishchenko, 2010, The Journal of chemical physics.

Parabolic tunneling calculations

Donald G. Truhlar, Rex T. Skodje, R. T. Skodje, 1981 .

Kinetics of Sulfur Trioxide Reaction with Water Vapor to Form Atmospheric Sulfuric Acid.

D. Truhlar, Bo Long, Yu-Qiong Zhang, 2023, Journal of the American Chemical Society.

MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2023, Comput. Phys. Commun..

Dispersion Forces: Neither Fluctuating Nor Dispersing

D. Truhlar, 2019, Journal of Chemical Education.

Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide

C. Cramer, D. Truhlar, E. Valente, 1996 .

Multidimensional transition state theory and the validity of Grote-Hynes theory

Donald G. Truhlar, B. C. Garrett, Bruce C. Garrett, 2000 .

Separated-pair approximation and separated-pair pair-density functional theory

Rebecca K. Carlson, D. Truhlar, S. Odoh, 2015, Chemical science.

Parametrization of a Universal Solvation Model for Molecules Containing Silicon

P. Winget, C. Cramer, D. Truhlar, 2002 .

D. Truhlar, O. Tishchenko, A. Ceulemans, 2008, Journal of the American Chemical Society.

Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks.

D. Truhlar, Bo Yang, L. Gagliardi, 2021, The journal of physical chemistry. B.

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

M. A. Ortuño, C. Cramer, D. Truhlar, 2017, ACS central science.

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

C. Cramer, D. Truhlar, 1999, Chemical reviews.

The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry.

C. Cramer, D. Truhlar, A. Marenich, 2011, Physical chemistry chemical physics : PCCP.

Universal solvation model based on conductor‐like screening model

Donald G. Truhlar, Gregory D. Hawkins, Christopher J. Cramer, 2000 .

Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines

P. Winget, C. Cramer, D. Truhlar, 2000 .

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.

C. Cramer, D. Truhlar, R. M. Olson, 2007, Journal of chemical theory and computation.

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

K. Clarkson, D. Truhlar, Jingjing Zheng, 2012, Comput. Phys. Commun..

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.

Haoyu S. Yu, D. Truhlar, Pragya Verma, 2015, Physical chemistry chemical physics : PCCP.

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.

D. Truhlar, Yan Zhao, 2006, The Journal of chemical physics.

Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998

Donald G. Truhlar, 諸熊奎治, D. Truhlar, 1999 .

Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions.

D. Truhlar, Jingjing Zheng, 2012, Faraday discussions.

Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites.

D. Truhlar, J. Long, F. Bonino, 2014, Nature chemistry.

Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.

D. Truhlar, L. Gagliardi, Xin‐Ping Wu, 2018, Physical Chemistry, Chemical Physics - PCCP.

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts.

D. Truhlar, L. Gagliardi, Xin‐Ping Wu, 2019, The Journal of chemical physics.

Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation.

D. Truhlar, Sol Ahn, Siriluk Kanchanakungwankul, 2023, Journal of the American Chemical Society.

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene.

D. Truhlar, Pragya Verma, Z. Varga, 2018, The journal of physical chemistry. A.

Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes.

A. Stein, D. Truhlar, Jinbo Hu, 2016, The Journal of chemical physics.

Aqueous Mg-Ion Battery Based on Polyimide Anode and Prussian Blue Cathode

Chunsheng Wang, D. Truhlar, Yongyao Xia, 2017 .

The Concept of Resonance

D. Truhlar, 2007 .

Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations.

D. Truhlar, J. Bao, 2016, Physical chemistry chemical physics : PCCP.

Density functional study of methyl radical association kinetics.

D. Truhlar, Jingjing Zheng, Shuxia Zhang, 2008, The journal of physical chemistry. A.

Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase.

D. Truhlar, Jiali Gao, Alessandro Cembran, 2013, The journal of physical chemistry. B.

Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential

C. Cramer, D. Truhlar, A. Marenich, 2007 .

QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations

D. Truhlar, A. Duster, Soroosh Pezeshki, 2023, Comput. Phys. Commun..

Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms.

D. Truhlar, Xuefei Xu, Ke R. Yang, 2014, Journal of chemical theory and computation.

Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data.

Jun Shen, P. Piecuch, D. Truhlar, 2017, The Journal of chemical physics.

Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory.

D. Truhlar, Laura Gagliardi, Daniel S. King, 2023, Journal of chemical theory and computation.

Variational Active Space Selection with MC-PDFT

D. Truhlar, Laura Gagliardi, Daniel S. King, 2022 .

Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactions.

D. Truhlar, Yan Zhao, 2008, Physical chemistry chemical physics : PCCP.

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models.

C. Cramer, D. Truhlar, A. Marenich, 2012, The journal of physical chemistry letters.

Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins.

D. Truhlar, M. North, S. Bhattacharyya, 2010, The journal of physical chemistry. B.

Combining Wave Function Methods with Density Functional Theory for Excited States.

C. Cramer, D. Truhlar, Soumen Ghosh, 2018, Chemical reviews.

VBSM: a solvation model based on valence bond theory.

Donald G Truhlar, Peifeng Su, Christopher J Cramer, 2008, The journal of physical chemistry. A.

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions.

Hannah R. Leverentz, D. Truhlar, Jingjing Zheng, 2011, Journal of chemical theory and computation.

Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

D. Truhlar, Yan Zhao, B. Lynch, 2005 .

Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces.

D. Truhlar, Jingyun Ye, 2022, Journal of the American Chemical Society.

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation.

D. Truhlar, Jingjing Zheng, Tao Yu, 2011, Physical chemistry chemical physics : PCCP.

Semiclassical reaction‐path methods applied to calculate the tunneling splitting in ammonia

F. B. Brown, D. Truhlar, S. C. Tucker, 1985 .

K. Morokuma, D. Truhlar, E. Coitiño, 1996 .

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges.

Hannah R. Leverentz, D. Truhlar, 2009, Journal of chemical theory and computation.

Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller-Plesset Perturbation Theory Energies for Large Water Clusters.

D. Truhlar, Erin E. Dahlke, 2007, Journal of chemical theory and computation.

The Hartree-Fock dissociation of F2

M. Gordon, D. Truhlar, 1987 .

Diabatic potential energy surfaces and semiclassical multi-state dynamics for fourteen coupled 3 A′ states of O3

D. Truhlar, Z. Varga, Jiaxin Ning, 2022, Electronic Structure.

Phase space prediction of product branching ratios: canonical competitive nonstatistical model.

D. Truhlar, Jingjing Zheng, E. Papajak, 2009, Journal of the American Chemical Society.

Do classical oscillators with quantum effective potentials simulate quantal oscillators in energy transfer collisions

David L. Cochrane, D. Truhlar, 1990 .

Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction

D. Truhlar, Jiali Gao, C. Alhambra, 1999 .

Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals.

D. Truhlar, Jingjing Zheng, 2009, The journal of physical chemistry. A.

Interpolated Variational Transition-State Theory by Mapping

Donald G. Truhlar, Yao-Yuan Chuang, D. Truhlar, 1998 .

Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction

D. Truhlar, D. Schwenke, M. Topaler, 1998 .

Application of fixed-nuclei scattering theory to electron methane elastic and inelastic differential cross sections at 10 eV impact energy

D. Truhlar, D. Schwenke, Najib N. Abusalbi, 1987 .

Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2

Donald G. Truhlar, Yao-Yuan Chuang, D. Truhlar, 1997 .

Attractive noncovalent interactions in the mechanism of grubbs second-generation Ru catalysts for olefin metathesis.

D. Truhlar, Yan Zhao, 2007, Organic letters.

Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides.

Donald G Truhlar, Bo Wang, D. Truhlar, 2013, Journal of chemical theory and computation.

Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations.

D. Truhlar, Bo Wang, 2011, Physical chemistry chemical physics : PCCP.

Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation.

M. Vacher, D. Truhlar, Linyao Zhang, 2023, Journal of chemical theory and computation.

Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling.

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2014, Journal of the American Chemical Society.

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2.

D. Truhlar, Pragya Verma, Z. Varga, 2017, Journal of the American Chemical Society.

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.

D. Truhlar, M. Tang, Wenjing Zhang, 2013, Journal of chemical theory and computation.

M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2023, Journal of chemical theory and computation.

Erratum: "Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method" [J. Chem. Phys. 120, 3586 (2004)].

Thomas F. Miller, D. Truhlar, A. Jasper, 2016, The Journal of chemical physics.

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures.

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2018, Journal of the American Chemical Society.

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol.

D. Truhlar, Shaozeng Sun, Linyao Zhang, 2018, Physical chemistry chemical physics : PCCP.

M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2020, The journal of physical chemistry letters.

S-1 Supporting Information for : Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations

D. Truhlar, Andreas Heyden, Hai Lin, 2006 .

Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories.

D. Truhlar, Yinan Shu, 2024, The journal of physical chemistry. A.

Master equation study of hydrogen abstraction from HCHO by OH via a chemically activated intermediate.

D. Truhlar, Xuefei Xu, R. Zhang, 2022, Faraday discussions.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

D. Truhlar, Soumen Ghosh, Laura Gagliardi, 2017, Chemical science.

Quantized transition-state structure in the cumulative reaction probabilities for the Cl + HCl, I + HI, and I + di reactions

Gillian C. Lynch, R. Friedman, D. Truhlar, 1992 .

Full-dimensional multi-state simulation of the photodissociation of thioanisole.

Shaohong L Li, D. Truhlar, 2017, The Journal of chemical physics.

Perspectives on Theoretical Chemistry

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 2012 .

Parallel Fourier Path-Integral Monte Carlo calculations of absolute free energies and chemical equilibria ✩

Yuri L. Volobuev, D. Truhlar, S. L. Mielke, 2000 .

Infrared absorption line strengths of the Na⋯FH van der Waals molecule

P. Piecuch, D. Truhlar, M. Topaler, 1999 .

Use of Block Hessians for the Optimization of Molecular Geometries.

Donald G Truhlar, Jingzhi Pu, D. Truhlar, 2005, Journal of chemical theory and computation.

Autobiographical Notes by Donald G. Truhlar

D. Truhlar, 2006 .

D. Truhlar, L. Gagliardi, Prachi Sharma, 2018, Chemical science.

Ultrafast Photoprotective Properties of the Sunscreening Agent Octocrylene References and Links

G. A. Petersson, G. Scuseria, C. Ballaré, 2022 .

Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene.

Hannah R. Leverentz, D. Truhlar, 2008, The journal of physical chemistry. A.

Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights.

D. Truhlar, I. Alecu, 2011, The journal of physical chemistry. A.