C. Cramer

发表

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

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

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

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

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.

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians.

A. Andersen, N. Govind, C. Cramer, 2017, Journal of chemical theory and computation.

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States.

Niranjan Govind, Christopher J Cramer, N. Govind, 2015, Journal of chemical theory and computation.

Density functional theory for transition metals and transition metal chemistry.

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

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.

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.

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

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

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.

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 .

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.

Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol

Connie C. Lu, C. Cramer, A. Bhan, 2019, ACS Catalysis.

Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

Connie C. Lu, C. Cramer, A. Bhan, 2018 .

Perfluorocarbenes Produced by Thermal Cracking. Barriers to Generation and Rearrangement.

C. Cramer, M. Hillmyer, 1999, The Journal of organic chemistry.

First Principles Non-Adiabatic Excited-State Molecular Dynamics in NWChem.

S. Mukamel, N. Govind, C. Cramer, 2020, Journal of chemical theory and computation.

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study.

Niranjan Govind, Christopher J Cramer, W. Hess, 2016, The journal of physical chemistry. B.

Prediction of soil sorption coefficients using a universal solvation model

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

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.

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 .

Quantum Chemical Characterization of Singlet and Triplet Didehydroindenes

C. Cramer, Jason D. Thompson, 2001 .

Evaluation of various DFT protocols for computing 1H and 13C chemical shifts to distinguish stereoisomers: diastereomeric 2‐, 3‐, and 4‐methylcyclohexanols as a test set

C. Cramer, Z. Al-Rashid, T. Hoye, 2007 .

Comparison of various density functional methods for distinguishing stereoisomers based on computed 1H or 13C NMR chemical shifts using diastereomeric penam β‐lactams as a test set

C. Cramer, T. Hoye, Keith W. Wiitala, 2007, Magnetic resonance in chemistry : MRC.

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

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

MIDI! basis set for silicon, bromine, and iodine

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

Mechanism of the Reactions of Alcohols with o-Benzynes

C. Cramer, T. Hoye, D. Niu, 2014, Journal of the American Chemical Society.

Continuum Solvation Models

C. Cramer, D. Truhlar, 2002 .

Defining the Macromolecules of Tomorrow through Synergistic Sustainable Polymer Research.

Christopher J. Ellison, Paul J. Dauenhauer, William R. Dichtel, 2022, Chemical reviews.

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.).

C. Cramer, J. Dognon, L. Gagliardi, 2013, Journal of chemical theory and computation.

Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States.

M. A. Ortuño, C. Cramer, 2017, The journal of physical chemistry. A.

Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins

M. A. Ortuño, C. Cramer, M. Hillmyer, 2017 .

Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene following Activation as an Anhydride.

M. A. Ortuño, C. Cramer, B. Dereli, 2016, Inorganic chemistry.

Water oxidation catalysis with ligand substituted Ru–bpp type complexes

C. Cramer, P. Miró, Laia Francàs, 2016 .

Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions

C. Cramer, Stuart Winikoff, 2014 .

Quantum Chemical Characterization of Water Oxidation Catalysts

C. Cramer, P. Miró, L. Gagliardi, 2014 .

Mechanisms of photoisomerization and water-oxidation catalysis of mononuclear ruthenium(II) monoaquo complexes.

C. Cramer, M. Yagi, M. Z. Ertem, 2013, Inorganic chemistry.

Active site models for the Cu(A) site of peptidylglycine α-hydroxylating monooxygenase and dopamine β-monooxygenase.

K. Ohkubo, S. Fukuzumi, C. Cramer, 2012, Inorganic chemistry.

Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst.

C. Cramer, M. Z. Ertem, 2012, Dalton transactions.

Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

C. Cramer, L. Gagliardi, M. Z. Ertem, 2012 .

Metal ion size and coordination mode in complexes of a β-diketiminate ligand with pendant quinoline arms

C. Cramer, K. McNeill, Elodie E. Marlier, 2011 .

Reactivity of copper(II)-alkylperoxo complexes.

C. Cramer, M. Z. Ertem, T. Ogura, 2011, Dalton transactions.

Density Functional Theory for Transition Metals and Transition Metal Chemistry

C. Cramer, D. Truhlar, 2010 .

Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2

C. Cramer, J. Storer, S. Worthington, 1994 .

AB INITIO CHARACTERIZATION OF PHENYLNITRENIUM AND PHENYLCARBENE : REMARKABLY DIFFERENT PROPERTIES FOR ISOELECTRONIC SPECIES

C. Cramer, F. Dulles, D. Falvey, 1994 .

Density functional theory: excited states and spin annihilation

C. Cramer, J. Almlöf, D. Giesen, 1995 .

Ab Initio Characterization of the Isomerism between the μ-η2:η2-Peroxo- and Bis(μ-oxo)dicopper Cores

Bradley A. Smith, C. Cramer, W. Tolman, 1996 .

Quantum Chemical Characterization of Cycloaddition Reactions between the Hydroxyallyl Cation and Dienes of Varying Nucleophilicity

Susan E. Barrows, C. Cramer, 1998 .

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

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

A Carbon-Free Sandwich Complex [(P5)2Ti]2−

C. Cramer, W. Brennessel, P. R. Schleyer, 2002, Science.

Quantum Chemical Characterization of Methane Metathesis in L2MCH3 (L = H, Cl, Cp, Cp*; M = Sc, Y, Lu)

C. Cramer, E. Sherer, 2003 .

Kinetics and DFT studies on the reaction of copper(II) complexes and H2O2

C. Cramer, S. Itoh, S. Nagatomo, 2005, JBIC Journal of Biological Inorganic Chemistry.

Quantum chemical characterization of the bonding of N-heterocyclic carbenes to Cp2MI compounds [M = Ce(III), U(III)].

C. Cramer, L. Gagliardi, 2006, Inorganic chemistry.

Density Functional Characterization of Methane Metathesis in ansa-[Bis(η5-2-indenyl)methane]ML Complexes [M = Sc, Y, Lu; L = CH3, CH2C(CH3)3]

C. Cramer, J. L. Lewin, Nathaniel L. Woodrum, 2006 .

Can an ancillary ligand lead to a thermodynamically stable end-on 1 : 1 Cu-O2 adduct supported by a beta-diketiminate ligand?

C. Cramer, W. Tolman, D. Heppner, 2006, Dalton transactions.

Effects of thioether substituents on the O2 reactivity of beta-diketiminate-Cu(I) complexes: probing the role of the methionine ligand in copper monooxygenases.

C. Cramer, W. Tolman, V. Young, 2006, Journal of the American Chemical Society.

Density Functional Characterization of Methane Metathesis with Cp*2MR (M = Sc, Y, Lu; R = Me, tBuCH2). Structural and Kinetic Consequences of Alkyl Steric Bulk

C. Cramer, Nathaniel L. Woodrum, 2006 .

High-spin and low-spin iron(II) complexes with facially-coordinated borohydride ligands.

Steven D. Brown, C. Cramer, L. Que, 2006, Dalton transactions.

Characterization of Co-C bonding in dichlorovinylcobaloxime complexes.

C. Cramer, K. McNeill, J. Scanlon, 2007, Inorganic chemistry.

Isotopic probing of molecular oxygen activation at copper(I) sites.

C. Cramer, J. Sundermeyer, Michael P. Lanci, 2007, Journal of the American Chemical Society.

Aromatic hydroxylation reactivity of a mononuclear Cu(II)-alkylperoxo complex.

C. Cramer, Takahiro Matsumoto, J. Scanlon, 2007, Journal of the American Chemical Society.

Self-sorting chiral subcomponent rearrangement during crystallization.

R. Černý, C. Cramer, G. Bernardinelli, 2007, Journal of the American Chemical Society.

Direct examination of H2O2 activation by a heme peroxidase.

C. Cramer, J. Roth, 2008, Journal of the American Chemical Society.

Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes.

P. Piecuch, C. Cramer, L. Gagliardi, 2008, The journal of physical chemistry. A.

Modified carbon pseudopotential for use in ONIOM calculations of alkyl-substituted metallocenes.

C. Cramer, J. L. Lewin, 2008, The journal of physical chemistry. A.

Reactions of copper(II)-H2O2 adducts supported by tridentate bis(2-pyridylmethyl)amine ligands: sensitivity to solvent and variations in ligand substitution.

C. Cramer, J. Scanlon, T. Ogura, 2008, Inorganic chemistry.

Reduction of nitrous oxide to dinitrogen by a mixed valent tricopper-disulfido cluster.

C. Cramer, W. Tolman, S. Huber, 2009, Journal of the American Chemical Society.

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate.

C. Cramer, L. Gagliardi, F. Aquilante, 2009, Journal of chemical theory and computation.

The Ru-Hbpp water oxidation catalyst.

C. Cramer, I. Romero, Montserrat Rodríguez, 2009, Journal of the American Chemical Society.

Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies.

C. Cramer, P. Hobza, E. Sherer, 2007, Physical chemistry chemical physics : PCCP.

Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal-Organic Frameworks.

C. Cramer, M. Momeni, 2018, ACS applied materials & interfaces.

Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers

C. Cramer, O. Farha, B. Gates, 2019, Chemistry of Materials.

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.

Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000.

J. Hupp, C. Cramer, O. Farha, 2016, Journal of the American Chemical Society.

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 .

Quantum chemical characterization of cycloaddition reactions between 1,3‐butadiene and oxyallyl cations of varying electrophilicity†

Susan E. Barrows, C. Cramer, 2000 .

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.

Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules

C. Cramer, Joshua L. Johnson, A. Kamel, 2017, Journal of The American Society for Mass Spectrometry.

Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg.

C. Cramer, R. Kretzschmar, B. Bourdon, 2010, Environmental science & technology.

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory.

N. Govind, C. Cramer, Sean A. Fischer, 2017, Physical chemistry chemical physics : PCCP.

A self-improved water-oxidation catalyst: is one site really enough?

C. Cramer, V. Batista, P. Hildebrandt, 2014, Angewandte Chemie.

Continuum Models for Condensed Phases

C. Cramer, D. Truhlar, 2007 .

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 .

meta and para substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes

C. Cramer, M. Sullivan, W. T. Johnson, 2001 .

HOW DO DIFFERENT FLUORINE SUBSTITUTION PATTERNS AFFECT THE ELECTRONIC STATE ENERGIES OF PHENYLNITRENE

Bradley A. Smith, C. Cramer, 1996 .

Correlation and solvation effects on heterocyclic equilibria in aqueous solution

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

Molecular orbital calculations on the P—S bond cleavage step in the hydroperoxidolysis of nerve agent VX

C. Cramer, E. Patterson, 1998 .

Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems.

Tanya K. Ronson, Rebecca K. Carlson, C. Cramer, 2014, Physical chemistry chemical physics : PCCP.

Molecular quantum mechanics to biodynamics: Essential connections

Jan H. Jensen, J. H. Jensen, J. Rivail, 2006 .

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.

Rapid C-H bond activation by a monocopper(III)-hydroxide complex.

C. Cramer, W. Tolman, E. Solomon, 2011, Journal of the American Chemical Society.

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

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

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 .

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.

Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework.

J. Hupp, C. Cramer, O. Farha, 2015, Journal of the American Chemical Society.

Electrochemical Reduction of 2,4-Dinitrotoluene in Aprotic and pH-Buffered Media

C. Cramer, P. Bühlmann, E. Olson, 2015 .

Interaction of a weakly acidic dinitroaromatic with alkylamines: avoiding the Meisenheimer trap.

C. Cramer, P. Bühlmann, E. Olson, 2011, Journal of the American Chemical Society.

Efficient aminoacylation of the tRNA(Ala) acceptor stem: dependence on the 2:71 base pair.

Maria C. Nagan, D. Bashford, J. Gelpí, 2002, RNA.

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.

The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited.

C. Cramer, R. C. Rocha, A. Llobet, 2010, Angewandte Chemie.

Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66.

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

The Nature of Electronic Contact in Self-Assembled Monolayers for Molecular Electronics: Evidence for Strong Coupling

C. Cramer, Xiaoyang Zhu, T. Vondráḱ, 1999 .

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.

Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects

C. Cramer, Carolina Gimbert-Suriñach, A. Llobet, 2017 .

Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes

C. Cramer, P. Miró, A. Llobet, 2013 .

Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes.

C. Cramer, P. Miró, A. Llobet, 2011, Physical chemistry chemical physics : PCCP.

Dehalogenation of aromatics by nucleophilic aromatic substitution.

C. Cramer, K. McNeill, D. Sadowsky, 2014, Environmental Science and Technology.

Mechanistic Study of Cp*CoIII/RhIII-Catalyzed Directed C-H Functionalization with Diazo Compounds.

C. Cramer, Shuanglin Qu, 2017, The Journal of organic chemistry.

Experimental and theoretical investigations into the unusual regioselectivity of 4,5-, 5,6-, and 6,7-indole aryne cycloadditions.

C. Cramer, D. VanderVelde, N. Brown, 2010, Organic letters.

Effects of electron-deficient beta-diketiminate and formazan supporting ligands on copper(I)-mediated dioxygen activation.

C. Cramer, Benjamin D. Naab, W. Tolman, 2009, Inorganic chemistry.

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization

Rebecca K. Carlson, J. Hupp, C. Cramer, 2016 .

Atomic layer deposition of Cu(i) oxide films using Cu(ii) bis(dimethylamino-2-propoxide) and water.

M. A. Ortuño, J. Hupp, C. Cramer, 2017, Dalton transactions.

Entropic contributions to free energies of solvation

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

Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane

Connie C. Lu, C. Cramer, A. Bhan, 2020, ACS Catalysis.

Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuO2CR]2+ Cores.

C. Cramer, W. Tolman, Courtney E Elwell, 2019, Inorganic chemistry.

Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation.

C. Cramer, W. Tolman, Debanjan Dhar, 2016, Journal of the American Chemical Society.

Mechanisms and Factors Controlling Photoisomerization Equilibria, Ligand Exchange, and Water Oxidation Catalysis Capabilities of Mononuclear Ruthenium(II) Complexes

C. Cramer, Kenji Saito, Tatsuto Yui, 2015 .

Divergence between organometallic and single-electron-transfer mechanisms in copper(II)-mediated aerobic C-H oxidation.

C. Cramer, S. Stahl, M. Z. Ertem, 2013, Journal of the American Chemical Society.

Synthesis, structure, and electronic properties of RuN6 dinuclear Ru-Hbpp complexes.

Clyde W. Cady, C. Cramer, A. Llobet, 2012, Inorganic chemistry.

Electronic structure of oxidized complexes derived from cis-[Ru(II)(bpy)2(H2O)2]2+ and its photoisomerization mechanism.

Clyde W. Cady, C. Cramer, S. Styring, 2011, Inorganic chemistry.

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst.

C. Cramer, A. Guda, Laia Francàs, 2016, Journal of the American Chemical Society.

Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures.

Tanya K. Ronson, C. Cramer, J. Clegg, 2014, Journal of the American Chemical Society.

Atomic layer deposition of zinc oxide: Understanding the reactions of ozone with diethylzinc

C. Cramer, W. Gladfelter, Ellis J. Warner, 2013 .

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant.

Nicolaas A. Vermeulen, M. A. Ortuño, C. Cramer, 2018, Angewandte Chemie.

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.

Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

J. Hupp, Ana E. Platero‐Prats, C. Cramer, 2017 .

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

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

Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

C. Cramer, O. Farha, Xuan Zhang, 2019, The Journal of Physical Chemistry C.

Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement.

M. A. Ortuño, C. Cramer, J. Topczewski, 2018, The Journal of organic chemistry.

Calculation of the electronic structures and spectra of several organic and inorganic radicals containing aluminum

C. Cramer, 1991 .

Computational studies of open-shell phosphorus oxyacids. Cheletropic reaction of PO2 with H2

G. R. Famini, C. Cramer, 1990 .

Stereoregular functionalized polysaccharides via cationic ring-opening polymerization of biomass-derived levoglucosan

Christopher J. Ellison, C. Cramer, C. Ellison, 2022, Chemical science.

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

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

Facile Conversion of syn‐[FeIV(O)(TMC)]2+ into the anti Isomer via Meunier's Oxo–Hydroxo Tautomerism Mechanism

J. Prakash, C. Cramer, L. Que, 2018, Angewandte Chemie.

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions.

C. Cramer, Sina Chiniforoush, 2019, The Journal of organic chemistry.

Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization.

C. Cramer, B. Gates, L. Gagliardi, 2017, ACS applied materials & interfaces.

Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone.

Daniel E. Stasiw, Lauren A. Mitchell, C. Cramer, 2017, Inorganic chemistry.

β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis

Ian A. Tonks, C. Cramer, A. Pearce, 2016 .

Factors controlling selectivity in the ring-opening metathesis polymerization of 3-substituted cyclooctenes by monoaryloxide pyrrolide imido alkylidene (MAP) catalysts.

C. Cramer, M. Hillmyer, H. Martínez, 2014, The Journal of organic chemistry.

Selectivity in Ring-Opening Metathesis Polymerization of Z-Cyclooctenes Catalyzed by a Second-generation Grubbs Catalyst

P. Charbonneau, C. Cramer, M. Hillmyer, 2012 .

Vibrational solvatochromism in Vaska's complex adducts.

C. Cramer, Brynna H. Jones, A. Massari, 2012, The journal of physical chemistry. A.

Roles of monomer binding and alkoxide nucleophilicity in aluminum-catalyzed polymerization of ε - Caprolactone

C. Cramer, M. Hillmyer, W. Tolman, 2012 .

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 .

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.

Prediction of Singlet−Triplet Splittings for Aryne Biradicals from 1H Hyperfine Interactions in Aryl Radicals

C. Cramer, R. Squires, 1997 .

Atomistic Approach toward Selective Photocatalytic Oxidation of a Mustard-Gas Simulant: A Case Study with Heavy-Chalcogen-Containing PCN-57 Analogues.

Abdullah M. Asiri, M. Wasielewski, J. Hupp, 2017, ACS applied materials & interfaces.

Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

M. A. Ortuño, J. Hupp, Ana E. Platero‐Prats, 2016, ACS central science.

The Molecular Path Approaching the Active Site in Catalytic Metal-Organic Frameworks.

J. Hupp, Ana E. Platero‐Prats, C. Cramer, 2021, Journal of the American Chemical Society.

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation.

M. A. Ortuño, C. Cramer, L. Gagliardi, 2017, Inorganic chemistry.

Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

J. Hupp, C. Cramer, 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 .

A computational study of solvent effects on the conformation of dopamine

G. R. Famini, C. Cramer, J. Urban, 1992 .

Site-Selective Copper-Catalyzed Azidation of Benzylic C-H Bonds.

C. Cramer, S. Stahl, I. Guzei, 2020, Journal of the American Chemical Society.

Modeling free energies of solvation in olive oil.

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

A hafnium-based metal-organic framework as an efficient and multifunctional catalyst for facile CO2 fixation and regioselective and enantioretentive epoxide activation.

Nicolaas A. Vermeulen, Joshua Borycz, Omar K Farha, 2014, Journal of the American Chemical Society.

Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation

J. Hupp, C. Cramer, O. Farha, 2020 .

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

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

An anionic, tetragonal copper(II) superoxide complex.

C. Cramer, W. Tolman, D. W. Boyce, 2010, Journal of the American Chemical Society.

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

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

Characterization of a 1:1 Cu-O2 adduct supported by an anilido imine ligand.

C. Cramer, W. Tolman, Anne M. Reynolds, 2005, Inorganic chemistry.

Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O2 with Cu.

C. Cramer, B. F. Gherman, 2004, Inorganic Chemistry.

Destruction of chemical warfare agents using metal-organic frameworks.

Michael J. Katz, Omar K Farha, Christopher J Cramer, 2015, Nature materials.

Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000.

Joshua Borycz, Omar K Farha, Laura Gagliardi, 2014, The journal of physical chemistry letters.

Free Radical Mechanisms for the Treatment of Methyl tert-Butyl Ether (MTBE) via Advanced Oxidation/Reductive Processes in Aqueous Solutions

W. J. Cooper, C. Cramer, K. O’Shea, 2009 .

Mixed metal bis(-oxo) complexes with [CuM(-O)2]n+ (M = Ni(iii) or Pd(ii)) coresElectronic supplementary information (ESI) available: experimental and calculation details. See http://www.rsc.org/suppdata/cc/b4/b404640d/

C. Cramer, C. Kinsinger, W. Tolman, 2004 .

Electronic Interactions in Aryne Biradicals. Ab Initio Calculations of the Structures, Thermochemical Properties, and Singlet−Triplet Splittings of the Didehydronaphthalenes

C. Cramer, R. Squires, 1998 .

Solvation effects on alternative nucleophilic substitution reaction paths for chloride/allyl chloride and gamma-methylated congeners.

C. Cramer, B. L. Kormos, 2003, Journal of Organic Chemistry.

Synthesis and structural and spectroscopic characterization of mononuclear copper nitrosyl complexes: models for nitric oxide adducts of copper proteins and copper-exchanged zeolites

J. W. Whittaker, C. Ruggiero, C. Cramer, 1993 .

Heterobimetallic dioxygen activation: synthesis and reactivity of mixed Cu-Pd and Cu-Pt bis(mu-oxo) complexes.

C. Cramer, W. Tolman, A. Llobet, 2007, Journal of the American Chemical Society.

Architectural Control of Isosorbide-Based Polyethers via Ring-Opening Polymerization.

Paul J. Dauenhauer, Anne M. LaPointe, P. Dauenhauer, 2019, Journal of the American Chemical Society.

An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation.

Nicolaas A. Vermeulen, Omar K Farha, Laura Gagliardi, 2016, Journal of the American Chemical Society.

Localized Active Space-State Interaction: a Multireference Method for Chemical Insight.

C. Cramer, M. Hermes, Laura Gagliardi, 2022, Journal of chemical theory and computation.

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework.

Michelle L. Beauvais, Connie C. Lu, C. Cramer, 2019, Journal of the American Chemical Society.

Biological chemistry of organotin compounds: Interactions and dealkylation by dithiols

C. Cramer, G. Veglia, B. A. Buck-Koehntop, 2006 .

Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand

C. Cramer, T. Reineke, W. Tolman, 2018, ACS Catalysis.

Mechanism of Initiation Stereocontrol in Polymerization of rac-Lactide by Aluminum Complexes Supported by Indolide–Imine Ligands

C. Cramer, T. Reineke, W. Tolman, 2020 .

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium.

C. Cramer, K. Vogiatzis, L. Gagliardi, 2017, The journal of physical chemistry. A.

ELECTRONIC STRUCTURES OF AZIRIDENIUM AND CYCLOPROPYLIDENE. HYPOVALENT ATOMS IN THREE-MEMBERED RINGS

C. Cramer, S. Worthington, 1995 .

Quantum Chemical Characterization of Cycloaddition Reactions Between the Hydroxyallyl Cation and Dienes of Varying Nucleophilicity.

Susan E. Barrows, C. Cramer, 1998 .

Influence of hydroxyl substitution on benzyne properties. quantum chemical characterization of the didehydrophenols.

C. Cramer, W. T. Johnson, 2001, Journal of the American Chemical Society.

Computational prediction of a ground-state triplet arylnitrenium ion and a possible ground-state triplet silylene

C. Cramer, D. Falvey, 1997 .

Multireference configuration interaction and second-order perturbation theory calculations for the 1 3A

C. Cramer, V. Parasuk, 1996 .

Reactivity of (Dicarboxamide)M(II)-OH (M = Cu, Ni) Complexes: Reaction with Acetonitrile to Yield M(II)-Cyanomethides.

C. Cramer, W. Tolman, Patrick J. Donoghue, 2013, European journal of inorganic chemistry.

Understanding the mechanism of polymerization of ε-caprolactone catalyzed by aluminum salen complexes.

C. Cramer, W. Tolman, Yvonne Deporre, 2013, Inorganic chemistry.

The fluorophosphoranyl series: theoretical insights into relative stabilities and localization of spin

C. Cramer, 1991 .

Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations.

C. Cramer, W. Tolman, Benjamin D Neisen, 2018, Inorganic chemistry.

The role of ligand redox non-innocence in ring-opening polymerization reactions catalysed by bis(imino)pyridine iron alkoxide complexes.

M. A. Ortuño, C. Cramer, B. Li, 2017, Dalton transactions.

Snapshots of dioxygen activation by copper: the structure of a 1:1 Cu/O(2) adduct and its use in syntheses of asymmetric Bis(mu-oxo) complexes.

C. Cramer, W. Tolman, W. Brennessel, 2002, Journal of the American Chemical Society.

Interactions of alkyltin salts with biological dithiols: dealkylation and induction of a regular beta-turn structure in peptides.

C. Cramer, G. Veglia, A. Mascioni, 2004, Journal of the American Chemical Society.

Modeling Free Energies of Solvation and Transfer

G. D. Hawkins, C. Cramer, D. Truhlar, 1998 .

Quantum mechanics studies of the intrinsic conformation of trehalose

G. P. Johnson, C. Cramer, A. French, 2002 .

Aggregation of alkyllithiums in tetrahydrofuran.

C. Cramer, D. Truhlar, L. M. Pratt, 2007, Journal of Organic Chemistry.

Paul Dowd and diradicals

C. Cramer, 1998 .

A Carbon-Free Sandwich Complex [(P5)2Ti]2-.

C. Cramer, W. Brennessel, P. R. Schleyer, 2010 .

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

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

Substituent effects on nitrogen isotope fractionation during abiotic reduction of nitroaromatic compounds.

W. Arnold, R. Schwarzenbach, C. Cramer, 2008, Environmental science & technology.

N–O bond cleavage mechanism(s) in nitrous oxide reductase

C. Cramer, F. Himo, P. Siegbahn, 2012, JBIC Journal of Biological Inorganic Chemistry.

Ab Initio Conformational and Stereopermutational Analyses of Phosphoranyl Radicals HP(OR)3 and P(OR)4 [R = H or CH3]

C. Cramer, S. Gustafson, 1995 .

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 .

Ab initio conformational and stereopermutational analysis of dihydroxyphosphoranyl, H2P(OH)2

C. Cramer, S. Gustafson, 1994 .

Hyperconjugation versus apicophilicity in trigonal-bipyramidal phosphorus species

C. Cramer, S. Gustafson, 1993 .

Where is the unpaired electron in the phosphoranyl radicals H3PS− and H3PSH?

C. Cramer, 1993 .

Anomeric and reverse anomeric effects in the gas phase and aqueous solution

C. Cramer, 1992 .

Theoretical Rotation, Pseudorotation, and Pseudoinversion Barriers for the Hydroxyphosphoranyl Radical

C. Cramer, 1990 .

Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu.

C. Cramer, L. Gagliardi, Saurabh Kumar Singh, 2020, Inorganic chemistry.

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 .

Resonance Raman spectroscopy as a probe of the bis(μ-oxo)dicopper core

E. C. Wilkinson, S. Fukuzumi, C. Cramer, 2000 .

Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts.

Daniel E. Stasiw, C. Cramer, W. Tolman, 2017, Inorganic chemistry.

Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System.

Lauren A. Mitchell, M. Fieser, C. Cramer, 2017, Journal of the American Chemical Society.

pH-dependent equilibrium isotope fractionation associated with the compound specific nitrogen and carbon isotope analysis of substituted anilines by SPME-GC/IRMS.

W. Arnold, C. Cramer, T. Hofstetter, 2011, Analytical chemistry.

Variability of nitrogen isotope fractionation during the reduction of nitroaromatic compounds with dissolved reductants.

W. Arnold, R. Schwarzenbach, C. Cramer, 2008, Environmental science & technology.

Using nitrogen isotope fractionation to assess the oxidation of substituted anilines by manganese oxide.

W. Arnold, R. Schwarzenbach, C. Cramer, 2011, Environmental science & technology.

Structure, bonding, and energetic properties of nitrile-borane complexes: RCN-BH3.

C. Cramer, J. Phillips, D. Sadowsky, 2011, Journal of Physical Chemistry A.

Reactions of copper(II)-phenol systems with O2: models for TPQ biosynthesis in copper amine oxidases.

C. Cramer, M. Z. Ertem, N. Fujieda, 2011, Inorganic Chemistry.

Bulky guanidinato nickel(I) complexes: synthesis, characterization, isomerization, and reactivity studies.

C. Cramer, L. Gagliardi, M. Z. Ertem, 2011, Chemistry.

Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction.

M. A. Ortuño, C. Cramer, B. Gates, 2018, Journal of the American Chemical Society.

Steric effects and solvent effects on SN2 reactions.

C. Cramer, D. Truhlar, Yongho Kim, 2009, The journal of physical chemistry. A.

What Causes Aqueous Acceleration of the Claisen Rearrangement

C. Cramer, D. Truhlar, 1992 .

Variable character of O—O and M—O bonding in side-on (η2) 1:1 metal complexes of O2

Christopher J. Cramer, Arnold L. Rheingold, William B. Tolman, 2003, Proceedings of the National Academy of Sciences of the United States of America.

C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

M. A. Ortuño, C. Cramer, A. Bhan, 2018 .

A QM/MM analysis of the conformations of crystalline sucrose moieties.

G. P. Johnson, C. Cramer, A. French, 2000, Carbohydrate research.

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

C. Cramer, D. Truhlar, L. Kovarik, 2020, Nature Communications.

A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory.

C. Cramer, D. Truhlar, Jason D. Thompson, 2003 .

New methods for potential functions for simulating biological molecules

G. D. Hawkins, C. Cramer, D. Truhlar, 1997 .

A Cooperative Molecular Modeling Exercise— The Hypersurface as Classroom

Eric W. Cochran, Vincent A. Voelz, Timothy J. Giese, 2001 .

Electronic structure and bonding in hexacoordinate silyl-palladium complexes.

C. Cramer, B. L. Kormos, C. Kinsinger, 2002, Angewandte Chemie.

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.

Quantum chemical and matrix-IR characterization of CH3CN-BCl3: a complex with two distinct minima along the B-N bond potential.

C. Cramer, J. Phillips, D. Sadowsky, 2014, Physical chemistry chemical physics : PCCP.

A New Intermediate in Copper Dioxygen Chemistry: Breaking the O-O Bond To Form a {Cu2(.mu.-O)2}2+ Core

E. C. Wilkinson, C. Cramer, W. Tolman, 1995 .

Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

C. Cramer, D. Truhlar, Jingyun Ye, 2018 .

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory.

M. A. Ortuño, C. Cramer, B. Dereli, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Mechanistic Insight into the Stereoselective Cationic Polymerization of Vinyl Ethers.

C. Cramer, A. Teator, F. Leibfarth, 2020, Journal of the American Chemical Society.

Electronic tuning of beta-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(I) complexes.

C. Cramer, W. Tolman, Nermeen W. Aboelella, 2006, Dalton transactions.

Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization

C. Cramer, D. Truhlar, Jingyun Ye, 2017 .

Quantum chemical studies of molecules incorporating a Cu2O22+ core

Christopher J. Cramer, Benjamin F. Gherman, C. Cramer, 2009 .

Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria

Christopher J. Cramer, C. Cramer, D. Heppner, 2007, JBIC Journal of Biological Inorganic Chemistry.

Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues.

Cristina Puzzarini, Piotr Piecuch, Laura Gagliardi, 2006, The journal of physical chemistry. A.

Models for dioxygen activation by the CuB site of dopamine β-monooxygenase and peptidylglycine α-hydroxylating monooxygenase

C. Cramer, W. Tolman, D. Heppner, 2006, JBIC Journal of Biological Inorganic Chemistry.

Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis

K. Hodgson, C. Cramer, W. Tolman, 2014, Journal of the American Chemical Society.

The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ε-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes.

M. A. Ortuño, C. Cramer, Miao Qi, 2018, Inorganic chemistry.

X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core.

C. Cramer, W. Tolman, E. Solomon, 2011, Journal of the American Chemical Society.

Impact of solvent polarity on N-heterocyclic carbene-catalyzed beta-protonations of homoenolate equivalents.

Brooks E. Maki, C. Cramer, K. Scheidt, 2009, Organic letters.

Mononuclear Cu-O2 complexes: geometries, spectroscopic properties, electronic structures, and reactivity.

C. Cramer, W. Tolman, 2007, Accounts of chemical research.

Intermolecular [4 + 2]-cycloadditions of nitroalkenes with cyclic olefins. Transformations of cyclic nitronates

C. Cramer, S. Denmark, J. A. Sternberg, 1986 .

Structural, Spectroscopic, and Theoretical Characterization of Bis(μ-oxo)dicopper Complexes, Novel Intermediates in Copper-Mediated Dioxygen Activation

E. C. Wilkinson, C. Cramer, W. Tolman, 1996 .

Competitive oxygen-18 kinetic isotope effects expose O–O bond formation in water oxidation catalysis by monomeric and dimeric ruthenium complexes

C. Cramer, A. Llobet, M. Z. Ertem, 2014 .

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 Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III) Hydroxide Compounds.

C. Cramer, M. Momeni, B. Dereli, 2018, Inorganic chemistry.

Structure and Dynamics of Phosphorus(V)-Stabilized Carbanions: A Comparison of Theoretical, Crystallographic, and Solution Structures

Scott R. Wilson, C. Cramer, S. Denmark, 1994 .

Dioxygen activation at a single copper site: structure, bonding, and mechanism of formation of 1:1 Cu-O2 adducts.

K. Hodgson, C. Cramer, W. Tolman, 2004, Journal of the American Chemical Society.

Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?

C. Cramer, W. Tolman, Courtney E Elwell, 2019, Journal of the American Chemical Society.

Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity.

C. Cramer, W. Tolman, L. Gagliardi, 2009, Chemistry.

Characterization of the structure and reactivity of monocopper–oxygen complexes supported by β‐diketiminate and anilido‐imine ligands

Christopher J. Cramer, William B. Tolman, Benjamin F. Gherman, 2006, J. Comput. Chem..

Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes

Anne M. LaPointe, M. A. Ortuño, C. Cramer, 2016 .

The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe-O-M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers.

J. Prakash, C. Cramer, L. Que, 2017, Inorganic chemistry.

The theoretical structures of neutral, anionic, and lithiated P-allylphosphonic diamide

C. Cramer, S. Denmark, 1990 .

Mechanically activated, catalyst-free polyhydroxyurethane vitrimers.

Christopher J. Cramer, Marc A. Hillmyer, William R. Dichtel, 2015, Journal of the American Chemical Society.

Diels-Alder/Ene Reactivities of 2-(1´-Cycloalkenyl)thiophenes and 2-(1´-Cycloalkenyl)benzo[b]thiophenes with N-Phenylmaleimides: Role of Cycloalkene Ring Size on Benzothiophene and Dibenzothiophene Product Distributions.

C. Cramer, W. Noland, Hyejin Kim, 2020, The Journal of organic chemistry.

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Donald G. Truhlar, Christopher J. Cramer, Laura Gagliardi, 2017, ACS central science.

A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst.

Nicolaas A. Vermeulen, J. F. Stoddart, J. Hupp, 2015, Journal of the American Chemical Society.

Superacidity and Superelectrophilicity of BF3−Carbonyl Complexes

C. Cramer, R. Squires, Jianhua Ren, 1999 .

Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution.

Christopher J Cramer, C. Cramer, T. Hoye, 2006, Journal of chemical theory and computation.

Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst

M. A. Ortuño, C. Cramer, R. Langer, 2016 .

Isotactic Polymers with Alternating Lactic Acid and Oxetane Subunits from the Endoentropic Polymerization of a 14-Membered Ring

C. Cramer, Jianyan Xu, M. Hillmyer, 2004 .

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Connie C. Lu, C. Cramer, D. Truhlar, 2018 .

Pi bonding and negative hyperconjugation in mono-, di-, and triaminoborane, -alane, -gallane, and -indane.

C. Cramer, B. L. Kormos, 2003, Inorganic chemistry.

Intramolecular [4+2]-cycloadditions of nitroalkenes with olefins. 2

C. Cramer, S. Denmark, Y. Moon, 1990 .

Effect of axially projected oligothiophene pendants and nitro-functionalized diimine ligands on the lowest excited state in cationic Ir(III) bis-cyclometalates.

R. Chitta, C. Cramer, K. R. Mann, 2012, Inorganic chemistry.

Intramolecular [4 + 2] Cycloadditions of Nitroalkenes with Olefins

C. Cramer, S. Denmark, M. Dappen, 1986 .

Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes.

C. Cramer, W. Gladfelter, Robin P. Harkins, 2019, The journal of physical chemistry. A.

B-N distance potential of CH3CN-BF3 revisited: resolving the experiment-theory structure discrepancy and modeling the effects of low-dielectric environments.

C. Cramer, J. Phillips, 2007, The journal of physical chemistry. B.

Large gas-solid structural differences in complexes of haloacetonitriles with boron trifluoride.

C. Cramer, J. Phillips, J. Halfen, 2006, Inorganic chemistry.

Quantum Chemical Characterization of the Structural and Energetic Properties of HCN-BF3.

Christopher J Cramer, C. Cramer, J. Phillips, 2005, Journal of chemical theory and computation.

Pyrene-edged Fe(II)4L6 cages adaptively reconfigure during guest binding.

Tanya K. Ronson, C. Cramer, L. Gagliardi, 2014, Journal of the American Chemical Society.

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

M. A. Ortuño, C. Cramer, L. Gagliardi, 2016 .

Computational screening of metal–organic frameworks for biogas purification

C. Cramer, H. Demir, J. I. Siepmann, 2019, Molecular Systems Design & Engineering.

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.

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework.

Omar K Farha, Laura Gagliardi, Zhanyong Li, 2016, Journal of the American Chemical Society.

Helicate extension as a route to molecular wires.

K. Rissanen, C. Cramer, L. Gagliardi, 2008, Chemistry.

Superradiance and Directional Exciton Migration in Metal-Organic Frameworks.

C. Cramer, P. Deria, A. Kumbhar, 2022, Journal of the American Chemical Society.

Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study

C. Cramer, P. Miró, G. Girolami, 2012 .

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 .

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 .

Monoaza-analogs† of trimethylenemethane. Isoelectronic similarities and differences

Jiabo Li, C. Cramer, S. Worthington, 1998 .

On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds.

C. Cramer, P. Miró, Bess Vlaisavljevich, 2011, Chemistry.

Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications

C. Cramer, P. Miró, Bess Vlaisavljevich, 2014 .

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.

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 .

Hypervalent Iodine(III) Compounds as Biaxial Halogen Bond Donors

C. Cramer, S. Huber, E. Engelage, 2020, Journal of the American Chemical Society.

Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate.

C. Cramer, P. Miró, L. Gagliardi, 2012, Inorganic chemistry.

Theoretical calculation of reduction potentials

C. Cramer, D. Truhlar, M. Coote, 2015 .

An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation

C. Cramer, D. Truhlar, D G Truhlar, 1992, Science.

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.

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 .

Rate-dependent carbon and nitrogen kinetic isotope fractionation in hydrolysis of isoproturon.

C. Cramer, H. Penning, M. Elsner, 2008, Environmental science & technology.

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 .

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.

Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution.

C. Cramer, L. Gagliardi, Giovanni Ghigo, 2007, The Journal of organic chemistry.

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems.

M. Ratner, N. Govind, C. Cramer, 2015, The journal of physical chemistry letters.

Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations

C. Cramer, M. Hillmyer, W. Tolman, 2016, ACS catalysis.

HF/6‐31G* energy surfaces for disaccharide analogs

G. P. Johnson, C. Cramer, A. French, 2001 .

Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

C. Cramer, J. G. Vitillo, Laura Gagliardi, 2022, Israel Journal of Chemistry.

Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis

C. Cramer, L. Gagliardi, C. A. Gaggioli, 2019, ACS Catalysis.

Generalized Born Solvation Model SM12.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2013, Journal of chemical theory and computation.

Constructing and evaluating energy surfaces of crystalline disaccharides.

G. P. Johnson, C. Cramer, A. French, 2000, Journal of molecular graphics & modelling.

Sugar anomerism – a short and sweet digression Perspective on “The application of ab initio molecular orbital theory to the anomeric effect”

C. Cramer, 2000 .

Hyperconjugation as it affects conformational analysis

C. Cramer, 1996 .

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 .

Theoretical investigation of enolborane addition to alpha-heteroatom-substituted aldehydes. Relevance of the Cornforth and polar Felkin-Anh models for asymmetric induction.

C. Cramer, Davidr . Evans, V. Cee, 2006, Journal of the American Chemical Society.

DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo.

C. Cramer, P. Hobza, E. Sherer, 2007, Chemistry.

Theoretical Characterization of Cycloaddition Reactions of the Cyclopropylcarbinyl Cation

Susan E. Barrows, C. Cramer, 1994 .

When anomeric effects collide

Christopher J. Cramer, Anne-Marie Kelterer, Alfred D. French, 2001, J. Comput. Chem..

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Ab initio Characterization of [H3NBH3]2, [H3NAlH3]2, and [H3NGaH3]2.

Christopher J. Cramer, Wayne L. Gladfelter, C. Cramer, 1997 .

Mechanism of the Intramolecular Hexadehydro-Diels-Alder Reaction.

C. Cramer, T. Hoye, Brian P. Woods, 2015, The Journal of organic chemistry.

Rate-Determining Attack on Substrate Precedes Rieske Cluster Oxidation during Cis-Dihydroxylation by Benzoate Dioxygenase.

C. Cramer, J. Lipscomb, M. Neibergall, 2015, Biochemistry.

Systematic comparison of the benzynes, pyridynes, and pyridynium cations and characterization of the Bergman cyclization of Z-but-1-en-3-yn-1-yl isonitrile to the meta diradical 2,4-pyridyne

Stefan L. Debbert, C. Cramer, 2000 .

Structures of Reactive Nitrenium Ions: Time-Resolved Infrared Laser Flash Photolysis and Computational Studies of Substituted N-Methyl-N-arylnitrenium Ions

S. Srivastava, C. Cramer, M. Sullivan, 2000 .

On the factors that control the reactivity of meta-benzynes

B. Jankiewicz, C. Cramer, H. Kenttämaa, 2014 .

A reinvestigation of singlet benzyne thermochemistry predicted by CASPT2, coupled-cluster and density functional calculations

Christopher J. Cramer, C. Cramer, R. Squires, 1997 .

Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cations.

C. Cramer, H. Kenttämaa, John J Nash, 2008, Journal of Physical Chemistry A.

Quantum chemical characterization of the vertical electron affinities of didehydroquinolinium and didehydroisoquinolinium cations.

C. Cramer, H. Kenttämaa, John J Nash, 2006, Journal of Physical Chemistry A.

Demonstration of tunable reactivity for meta-benzynes.

C. Cramer, H. Kenttämaa, John J Nash, 2005, Journal of the American Chemical Society.

Thermochemistry of Simple Enols and Enol Cation Radicals Revisited. A G2(MP2) ab Initio Study

F. Tureček, C. Cramer, 1995 .

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..

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..

How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model

C. Cramer, C. Kinsinger, L. Gagliardi, 2005, JBIC Journal of Biological Inorganic Chemistry.

Substituent effects on benzyne electronic structures

C. Cramer, W. T. Johnson, 2001 .

298 K enthalpies of formation of monofluorinated alkanes: Theoretical predictions for methyl, ethyl, isopropyl and tert-butyl fluoride

C. Cramer, B. L. Kormos, J. F. Liebman, 2004 .

Adiabatic connection method for X− + RX nucleophilic substitution reactions (X = F, Cl)

Christopher J. Cramer, C. Cramer, B. L. Kormos, 2002 .

Theoretical Chemistry Accounts

Donald G. Truhlar, Christopher J. Cramer, C. Cramer, 2001 .

An AB initio study of the [1,2] proton transfer from phosphine oxide to phosphinic acid

C. Cramer, S. Denmark, C. E. Dykstra, 1987 .

Experimental and theoretical characterization of the 3,5-didehydrobenzoate anion: a negatively charged meta-benzyne.

C. Cramer, H. Kenttämaa, J. Campbell, 2003, Journal of the American Chemical Society.

Heteroatomic substitution in aromatic σ biradicals: the six pyridynes

Christopher J. Cramer, Stefan L. Debbert, C. Cramer, 1998 .

New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions

Donald G. Truhlar, Tianhai Zhu, Christopher J. Cramer, 1998 .

Thermochemical factors affecting the dehalogenation of aromatics.

C. Cramer, K. McNeill, D. Sadowsky, 2013, Environmental science & technology.

Reactions of Diarylnitrenium Ions with Electron Rich Alkenes: An Experimental and Theoretical Study.

C. Cramer, D. Falvey, Ricardo J. Moran, 1997, The Journal of organic chemistry.

Prediction of tautomeric preferences and pKa values for oxyluciferin and its constituent heterocycles

C. Cramer, Erin E. Dahlke, 2003 .

Cytochrome P450-catalyzed dealkylation of atrazine by Rhodococcus sp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer.

C. Cramer, Ariana D. Sanchez, A. Dybala-Defratyka, 2014, Dalton transactions.

Experimental and computational investigations of oxygen reactivity in a heme and tyrosyl radical-containing fatty acid α-(di)oxygenase.

C. Cramer, A. Mukherjee, A. Angeles‐Boza, 2011, Biochemistry.

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..

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.

Mechanism of intramolecular C–H bond activation in [(LCu)2(μ-O)2]2+ (L=1,4,7-trialkyl-1,4,7-triazacyclononane): quantum mechanical/molecular mechanical modeling

Youngshang Pak, C. Cramer, C. Kinsinger, 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..

Fast approximate methods for calculating nucleic acid base pair interaction energies

Darrin M. York, Christopher J. Cramer, Edward C. Sherer, 2003, J. Comput. Chem..

Development of methods for predicting solvation and separation for energetic materials in supercritical fluids

C. Cramer, D. Truhlar, B. Lynch, 2002 .

Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes.

P. Winget, C. Cramer, B. L. Kormos, 2001, Organic letters.

Polarization Effects in Aqueous and Nonaqueous Solutions.

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

The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical study

C. Cramer, L. Gagliardi, Giovanni Ghigo, 2005 .

Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition.

Nicolaas A. Vermeulen, Ryan A. Hackler, C. Cramer, 2020, Journal of the American Chemical Society.

Free radical mechanisms for the treatment of methyl tert-butyl ether (MTBE) via advanced oxidation/reductive processes in aqueous solutions.

Christopher J Cramer, W. J. Cooper, C. Cramer, 2009, Chemical reviews.

Use of calculated quantum chemical properties as surrogates for solvatochromic parameters in structure-activity relationships

Christopher J. Cramer, George R. Famini, G. R. Famini, 1993 .

Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes

J. Hupp, C. Cramer, L. Gagliardi, 2021 .

Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity

C. Cramer, L. Gagliardi, Saied Md Pratik, 2020 .

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

C. Cramer, L. Gagliardi, Saied Md Pratik, 2020 .

Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium.

J. Hupp, C. Cramer, O. Farha, 2017, Faraday discussions.

Design optimization of 1,3-diphospha-2,4-diboretane diradicals.

C. Cramer, C. Kinsinger, M. Seierstad, 2002, Angewandte Chemie.

Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method.

C. Cramer, L. Gagliardi, M. Hermes, 2019, The journal of physical chemistry letters.

The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems.

Laura Gagliardi, Christopher J Cramer, P. Malmqvist, 2008, The Journal of chemical physics.

Electronic structures of [n]-cyclacenes (n = 6–12) and short, hydrogen-capped, carbon nanotubes

C. Cramer, K. McNeill, D. Sadowsky, 2010 .

BERGMAN, AZA-BERGMAN, AND PROTONATED AZA-BERGMAN CYCLIZATIONS AND INTERMEDIATE 2,5-ARYNES : CHEMISTRY AND CHALLENGES TO COMPUTATION

Christopher J. Cramer, C. Cramer, 1998 .

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory.

N. Govind, C. Cramer, Sean A. Fischer, 2015, Journal of chemical theory and computation.

Synthesis and characterization of the first 2D neptunyl structure stabilized by side-on cation-cation interactions.

C. Cramer, P. Miró, Bess Vlaisavljevich, 2013, Chemistry.

Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

C. Cramer, A. Llobet, M. Haumann, 2012 .

Practical computation of electronic excitation in solution: vertical excitation model

Giovanni Scalmani, Benedetta Mennucci, Donald G. Truhlar, 2011 .

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling.

C. Cramer, C. Frisbie, S. Odoh, 2016, ACS nano.

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires.

C. Cramer, C. Frisbie, S. Odoh, 2015, Journal of the American Chemical Society.

Aryl- and alkylnitrenium ions: singlet-triplet gaps via AB initio and semi-empirical methods

Christopher J. Cramer, C. Cramer, Daniel E. Favley, 1992 .

Reduced and quenched polarizabilities of interior atoms in molecules

C. Cramer, D. Truhlar, A. Marenich, 2013 .

AB INITIO CALCULATIONS ON P-C BOND CLEAVAGE IN PHOSPHORANYL RADICALS : IMPLICATIONS FOR THE BIODEGRADATION OF ORGANOPHOSPHONATE DERIVATIVES

C. Cramer, M. H. Lim, 1998 .

Efficient Prediction of Isotropic Hyperfine Coupling in Radicals Containing Phosphorus. A Systematic Comparison of UHF, PUHF, and UMP2 Spin Densities

C. Cramer, M. H. Lim, 1994 .

Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives

Sarah E. Wegwerth, Matthew J. Bruzek, C. Cramer, 2017 .

Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes.

C. Cramer, Soumen Ghosh, C. Douglas, 2018, The Journal of organic chemistry.

Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework.

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

Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes.

J. Hupp, C. Cramer, O. Farha, 2015, 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 .

Quantum mechanical continuum solvation models for ionic liquids.

Donald G Truhlar, Aleksandr V Marenich, Christopher J Cramer, 2012, The journal of physical chemistry. B.

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand.

C. Cramer, L. Que, Johannes E. M. N. Klein, 2017, Inorganic chemistry.

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks.

C. Cramer, O. Farha, Xuan Zhang, 2018, Inorganic chemistry.

Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine.

Niranjan Govind, Christopher J Cramer, N. Govind, 2016, The journal of physical chemistry letters.

Density functional solvation model based on CM2 atomic charges

Donald G. Truhlar, Gregory D. Hawkins, Tianhai Zhu, 1998 .

Copper-catalysed benzylic C–H coupling with alcohols via radical relay enabled by redox buffering

Shane W. Krska, C. Cramer, S. Stahl, 2020, Nature Catalysis.

Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models.

Piotr Piecuch, Laura Gagliardi, Christopher J Cramer, 2006, The journal of physical chemistry. A.

Theoretical prediction of linear free energy relationships using proton nucleomers

C. Cramer, L. Gagliardi, G. Macchia, 2008 .

The interface of electronic structure and dynamics for reactions in solution

Donald G. Truhlar, Christopher J. Cramer, Yao-Yuan Chuang, 1998 .

AMOEBA force field parameterization of the azabenzenes

C. Cramer, L. Gagliardi, David Semrouni, 2014, Theoretical Chemistry Accounts.

2,3-Didehydro-1,4-benzoquinone. A quantum thermochemical study

C. Cramer, 1999 .

Development of a Highly Responsive Organofluorine Temperature Sensor for 19F Magnetic Resonance Applications.

A. Pandey, C. Haynes, C. Cramer, 2022, Analytical chemistry.

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.

Modeling the Hydrolysis of Phosphonate and Phosphate Esters

C. Cramer, 2001 .

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 .

Water clusters to nanodrops: a tight-binding density functional study.

C. Cramer, P. Miró, 2013, Physical chemistry chemical physics : PCCP.

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

Alex B. F. Martinson, In Soo Kim, Omar K. Farha, 2015 .

Conformational analysis of cellobiose by electronic structure theories.

G. P. Johnson, C. Cramer, A. French, 2012, Carbohydrate research.

HF/6-31G* energy surfaces for disaccharide analogs

Christopher J. Cramer, Anne-Marie Kelterer, Alfred D. French, 2001, J. Comput. Chem..

A class IV charge model for molecular excited states

Donald G. Truhlar, Christopher J. Cramer, Jiabo Li, 1999 .

Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin

C. Cramer, M. Momeni, 2018, Chemistry of Materials.

On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex.

C. Cramer, L. Que, Johannes E. M. N. Klein, 2018, Chemistry.

Metal-Carbodithioate-Based 3D Semiconducting Metal-Organic Framework: Porous Optoelectronic Material for Energy Conversion.

Diego A. Gómez-Gualdrón, C. Cramer, P. Deria, 2023, ACS applied materials & interfaces.

Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin Decomposition

C. Cramer, M. Momeni, 2019, The Journal of Physical Chemistry C.

Molecular Modeling of Environmentally Important Processes: Reduction Potentials

Donald G. Truhlar, Christopher J. Cramer, John A. Bumpus, 2004 .

Readily Degradable Aromatic Polyesters from Salicylic Acid.

Christopher J. Ellison, C. Cramer, M. Hillmyer, 2020, ACS macro letters.

A thermal decarbonylation of penam beta-lactams.

C. Cramer, T. Hoye, Z. Tian, 2008, The Journal of organic chemistry.

Correction to Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand.

C. Cramer, L. Que, Johannes E. M. N. Klein, 2017, Inorganic chemistry.

Effect of G-1 on histidine tRNA microhelix conformation.

K. Musier-Forsyth, C. Cramer, M. Seetharaman, 2003, Nucleic acids research.

An ab initio electronic structure study of methyl adsorption and reaction on cluster models for the diamond surface

Jeffrey T. Roberts, C. Cramer, Ronald C. Brown, 2001 .

Structures of nonheme oxoiron(IV) complexes from X-ray crystallography, NMR spectroscopy, and DFT calculations.

C. Cramer, L. Que, W. Brennessel, 2005, Angewandte Chemie.

Universal reaction field model based on ab initio Hartree–Fock theory

Donald G. Truhlar, Gregory D. Hawkins, Christopher J. Cramer, 1998 .

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.

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.

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons.

C. Cramer, L. Gagliardi, Abdul Rehaman Moughal Shahi, 2009, Physical chemistry chemical physics : PCCP.

Mechanism and Design Principles for Controlling Stereoselectivity in the Copolymerization of CO2/Cyclohexene Oxide by Indium(III) Phosphasalen Catalysts

C. Cramer, Yernaidu Reddi, 2021, ACS Catalysis.

QM/MM distortion energies in Di- and oligosaccharides complexed with proteins

Christopher J. Cramer, Anne-Marie Kelterer, Alfred D. French, 2001 .

Effect of meta electron-donating groups on the electronic structure of substituted phenyl nitrenium ions.

C. Cramer, D. Falvey, A. Winter, 2004, Journal of the American Chemical Society.

Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework

C. Cramer, Saied Md Pratik, 2019, The Journal of Physical Chemistry C.

Charge Model 3: A class IV Charge Model based on hybrid density functional theory with variable exchange

P. Winget, C. Cramer, D. Truhlar, 2002 .

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

B. Smit, J. Neaton, C. Cramer, 2014 .

High Tg aliphatic polyesters by the polymerization of spirolactide derivatives

Christopher J. Cramer, Marc A. Hillmyer, C. Cramer, 2010 .

Importance of discriminator base stacking interactions: molecular dynamics analysis of A73 microhelixAla variants

Christopher J. Cramer, Karin Musier-Forsyth, Maria C. Nagan, 2000, Nucleic Acids Res..

Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework.

Nicolaas A. Vermeulen, J. Hupp, Ana E. Platero‐Prats, 2018, Angewandte Chemie.

MOF: creating an educational game on nanotechnology through simulation-driven optimization

Stephen J. Guy, Hakan Demir, Christopher J. Cramer, 2016, MIG.

Experimental and theoretical study of stabilization of delocalized forms of semibullvalenes and barbaralanes by dipolar and polarizable solvents. Observation of a delocalized structure that is lower in free energy than the localized form.

C. Cramer, D. Hrovat, W. T. Borden, 2005, The Journal of organic chemistry.

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics.

N. Govind, C. Cramer, Soumen Ghosh, 2019, The Journal of chemical physics.

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 .

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

Donald G. Truhlar, Christopher J. Cramer, Jaroslaw Kalinowski, 2004 .

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.

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.

A short yet very weak dative bond: structure, bonding, and energetic properties of N(2)-BH(3).

C. Cramer, D. Giesen, J. Phillips, 2010, The journal of physical chemistry. A.

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.

Reductive dechlorination of 1,1,2,2-tetrachloroethane.

Paul Winget, Christopher J Cramer, William A Arnold, 2002, Environmental science & technology.

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.

Transition state analysis of model and enzymatic prenylation reactions.

M. Distefano, C. Cramer, Juhua Xu, 2007, Journal of the American Chemical Society.

Rapid quantum mechanical models for the computational estimation of C-H bond dissociation energies as a measure of metabolic stability.

C. Cramer, John L. Lewin, 2004, Molecular pharmaceutics.

Why metal-oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C-H bond strengths. A computational study.

C. Cramer, L. Que, Johannes E. M. N. Klein, 2016, Chemical communications.

Trimers of Nucleic Acid Bases: Comparison of Empirical, DFT and High Level Correlated Ab initio Data with Experiment

C. Cramer, P. Hobza, Martin Kabetá, 2006 .

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 .

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.

Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal-Organic Frameworks.

C. Cramer, R. Snurr, Matthew L. Mendonca, 2020, ACS applied materials & interfaces.

Gallium and indium hydrazides. Molecular and electronic structure of In[N(SiMe3)NMe2]3 and related compounds.

C. Cramer, W. Gladfelter, B. Luo, 2003, Inorganic chemistry.

Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide

C. Cramer, D. Truhlar, E. Valente, 1996 .

Ab initio molecular orbital and density functional studies on the solvolysis of sarin and O,S-dimethyl methylphosphonothiolate, a VX-like compound.

C. Cramer, Jessica L. Menke, E. Patterson, 2005, The Journal of organic chemistry.

Quantum chemical characterization of the cytosine: 2‐Aminopurine base pair

Christopher J. Cramer, Edward C. Sherer, C. Cramer, 2001, J. Comput. Chem..

Parametrization of a Universal Solvation Model for Molecules Containing Silicon

P. Winget, C. Cramer, D. Truhlar, 2002 .

Optimization and prediction of the electron–nuclear dipolar and scalar interaction in 1H and 13C liquid state dynamic nuclear polarization

C. Cramer, H. Dorn, K. Tsai, 2015, Chemical science.

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

M. A. Ortuño, C. Cramer, D. Truhlar, 2017, ACS central science.

Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes.

J. Hupp, C. Cramer, O. Farha, 2015, Journal of the American Chemical Society.

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

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

Prediction of (19)F NMR Chemical Shifts in Labeled Proteins: Computational Protocol and Case Study.

C. Cramer, W. Pomerantz, Andrew K. Urick, 2016, Molecular pharmaceutics.

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.

The stereostructures of [1,1′-bicyclohexyl]-2,2′-diones: A reassignment

C. Cramer, S. Denmark, J. A. Sternberg, 1986 .

Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66.

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

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant.

Nicolaas A. Vermeulen, Abdullah M. Asiri, M. A. Ortuño, 2018, Angewandte Chemie.

Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures.

Tanya K. Ronson, C. Cramer, J. Clegg, 2014, Journal of the American Chemical Society.

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

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

X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core.

C. Cramer, W. Tolman, E. Solomon, 2011, Journal of the American Chemical Society.

Electronic structure of oxidized complexes derived from cis-[Ru(II)(bpy)2(H2O)2]2+ and its photoisomerization mechanism.

Clyde W. Cady, C. Cramer, S. Styring, 2011, Inorganic chemistry.

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.

Importance of discriminator base stacking interactions: molecular dynamics analysis of A73 microhelixAla variants

Maria C. Nagan, K. Musier-Forsyth, C. Cramer, 2000, Nucleic Acids Res..

Pyrene-edged Fe(II)4L6 cages adaptively reconfigure during guest binding.

Tanya K. Ronson, C. Cramer, L. Gagliardi, 2014, Journal of the American Chemical Society.

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.

Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H2GaNH2]3, [H2BNH2]3 and [H2GeCH2]3

C. Cramer, W. Gladfelter, 2019, RSC advances.

Fifty years of TCA

C. Cramer, 2012, Theoretical Chemistry Accounts.

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires.

C. Cramer, C. Frisbie, S. Odoh, 2015, Journal of the American Chemical Society.

Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg.

C. Cramer, R. Kretzschmar, B. Bourdon, 2010, Environmental science & technology.

Reactivity of copper(II)-alkylperoxo complexes.

C. Cramer, M. Z. Ertem, T. Ogura, 2011, Dalton transactions.