M. Gordon

发表

Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 2. Reaction paths and transition states.

R. Fox, Yingbin Ge, M. Gordon, 2007, The journal of physical chemistry. A.

Pathways for H2 elimination from ethylene: A theoretical study

M. Gordon, J. Jensen, K. Morokuma, 1994 .

Enhancing adaptive middleware for quantum chemistry applications with a database framework

Zhao Zhang, Masha Sosonkina, Mark S. Gordon, 2010, 2010 IEEE International Symposium on Parallel & Distributed Processing, Workshops and Phd Forum (IPDPSW).

Theoretical Studies of Growth Reactions on Diamond Surfaces

L. Curtiss, M. Gordon, P. Zapol, 2004 .

Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations

Mark S. Gordon, P. N. Day, Paul N. Day, 1994 .

An approximate formula for the intermolecular Pauli repulsion between closed shell molecules

Mark S. Gordon, Jan H. Jensen, M. Gordon, 1996 .

The Effective Fragment Model for Solvation: Internal Rotation in Formamide

Mark S. Gordon, Wei Chen, M. Gordon, 1996 .

An effective fragment method for modeling solvent effects in quantum mechanical calculations

Mark S. Gordon, P. N. Day, Paul N. Day, 1996 .

An Approximate Formula for the Intermolecular Pauli Repulsion Between Closed Shell Molecules. II. Application to the Effective Fragment Potential Method

Mark S. Gordon, Jan H. Jensen, M. Gordon, 1998 .

Study of Small Water Clusters Using the Effective Fragment Potential Model

M. Gordon, G. Merrill, 1998 .

Solvation of the Menshutkin Reaction: A Rigorous Test of the Effective Fragment Method

Mark S. Gordon, M. Gordon, S. P. Webb, 1999 .

Solvation of Sodium Chloride: An Effective Fragment Study of NaCl(H2O)n

Mark S. Gordon, M. Gordon, C. Petersen, 1999 .

A combined discrete/continuum solvation model: Application to glycine

Mark S. Gordon, Pradipta Bandyopadhyay, M. Gordon, 2000 .

Evaluation of Charge Penetration Between Distributed Multipolar Expansions

Mark S. Gordon, Mark Alan Freitag, W. J. Stevens, 2000 .

The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

Mark S. Gordon, Visvaldas Kairys, Pradipta Bandyopadhyay, 2001 .

An Integrated Effective Fragment—Polarizable Continuum Approach to Solvation: Theory and Application to Glycine

Jacopo Tomasi, Mark S. Gordon, Benedetta Mennucci, 2002 .

The effective fragment potential: small clusters and radial distribution functions.

M. Gordon, Heather Netzloff, 2004, The Journal of chemical physics.

Theoretical Investigations of Acetylcholine (ACh) and Acetylthiocholine (ATCh) Using ab Initio and Effective Fragment Potential Methods

M. Gordon, Jie Song, C. Deakyne, 2004 .

Fast fragments: The development of a parallel effective fragment potential method

Mark S Gordon, Heather M Netzloff, M. Gordon, 2004, J. Comput. Chem..

Solvent Effects on the SN2 Reaction: Application of the Density Functional Theory-Based Effective Fragment Potential Method

Mark S. Gordon, M. Gordon, I. Adamovic, 2005 .

Theoretical study of the solvation of fluorine and chlorine anions by water.

Mark S Gordon, M. Gordon, D. Kemp, 2005, The journal of physical chemistry. A.

Modeling styrene-styrene interactions.

Monica H Lamm, M. Gordon, Hui Li, 2006, The journal of physical chemistry. A.

Charge transfer interaction in the effective fragment potential method.

Mark S Gordon, Hui Li, M. Gordon, 2006, The Journal of chemical physics.

Methanol-water mixtures: a microsolvation study using the effective fragment potential method.

M. Gordon, I. Adamovic, 2006, The journal of physical chemistry. A.

Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method

M. Gordon, Hui Li, 2006 .

An interface between the universal force field and the effective fragment potential method.

M. Gordon, V. S. Lin, M. Pruski, 2008, Journal of Physical Chemistry B.

An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules.

Mark S. Gordon, M. Gordon, D. Kemp, 2008, The journal of physical chemistry. A.

Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution.

M. Gordon, Daisuke Kina, A. Nakayama, 2008, The journal of physical chemistry. A.

Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.

Mark S Gordon, M. Gordon, L. Slipchenko, 2008, The journal of physical chemistry. A.

Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach.

M. Gordon, S. Yoo, F. Zahariev, 2008, The Journal of chemical physics.

Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study.

Mark S Gordon, M. Gordon, L. Slipchenko, 2009, The journal of physical chemistry. A.

Damping functions in the effective fragment potential method

Mark S. Gordon, Lyudmila V. Slipchenko, M. Gordon, 2009 .

Alanine: then there was water.

Mark S Gordon, M. Gordon, J. Mullin, 2009, The journal of physical chemistry. B.

A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.

M. Gordon, K. Kitaura, D. Fedorov, 2009, The Journal of chemical physics.

Water and alanine: from puddles(32) to ponds(49).

Mark S Gordon, M. Gordon, J. Mullin, 2009, The journal of physical chemistry. B.

Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method.

Mark S. Gordon, Lyudmila V. Slipchenko, M. Gordon, 2010, The journal of physical chemistry. A.

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

Michael W. Schmidt, Debashree Ghosh, John M Herbert, 2010, The journal of physical chemistry. A.

Exchange repulsion between effective fragment potentials and ab initio molecules

M. Gordon, J. Jensen, D. Kemp, 2010 .

Fully analytic energy gradient in the fragment molecular orbital method.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.

A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.

Benzene-pyridine interactions predicted by the effective fragment potential method.

Mark S Gordon, M. Gordon, L. Slipchenko, 2011, The journal of physical chemistry. A.

A study of the reactions of molecular hydrogen with small gold clusters.

G. Mills, M. Gordon, H. Metiu, 2004, The Journal of chemical physics.

Reaction mechanism of the direct gas phase synthesis of H(2)O(2) catalyzed by Au(3).

M. Gordon, B. Njegic, 2008, The Journal of chemical physics.

The adsorption of molecular oxygen on neutral and negative Aun clusters (n=2–5)

G. Mills, M. Gordon, H. Metiu, 2002 .

The interaction of oxygen with small gold clusters

M. Gordon, H. Metiu, Sergey A. Varganov, 2003 .

Multi-Level Parallelization of the Fragment Molecular Orbital Method in GAMESS

Spencer R Pruitt, M. Gordon, D. Fedorov, 2021 .

Geometry optimizations of open-shell systems with the fragment molecular orbital method.

Mark S Gordon, Spencer R Pruitt, Dmitri G Fedorov, 2012, The journal of physical chemistry. A.

Potential primary pyrolysis processes for disilane

Mark S. Gordon, Thanh N. Truong, M. Gordon, 1986 .

Theoretical Studies of Silicon Chemistry

M. Gordon, K. Baldridge, J. Boatz, 1987 .

π Bond Strengths in the Second and Third Periods

Michael W. Schmidt, M. Gordon, P. N. Truong, 1987 .

Gas-phase and computational studies of pentacoordinate silicon

Mark S. Gordon, Larry P. Davis, Larry W. Burggraf, 1988 .

Theoretical Studies of Bond Stretch Isomerism in Silabicyclobutanes

M. Gordon, J. Boatz, 1989 .

Predicted Enthalpies of Formation for Silaethylene, Disilene, and Their Silylene Isomers

M. Gordon, J. Boatz, 1990 .

Ab initio study of some methylene and silylene insertion reactions

M. Gordon, J. Boatz, D. R. Gano, 1991 .

.pi.-Bond strengths of H2X:YH2: X = Ge, Sn; Y = C, Si, Ge, Sn

Mark S. Gordon, Theresa L. Windus, M. Gordon, 1992 .

Does methane invert through square planar

Michael W. Schmidt, M. Gordon, 1993 .

Stabilities and Energetics of Inorganic Benzene Isomers: Prismanes

Mark S. Gordon, Nikita Matsunaga, M. Gordon, 1994 .

The Dimerization of TiH4

M. Gordon, S. P. Webb, S. Webb, 1995 .

Effective core potential studies of transition metal bonding, structure and reactivity

M. Gordon, T. Cundari, 1996 .

POTENTIAL ENERGY SURFACES FOR DISSOCIATION REACTIONS OF HIGH-ENERGY ISOMERS OF N2O2

M. Gordon, G. Chaban, K. Nguyen, 1997 .

Ring Opening of Silacyclobutane

M. Gordon, H. Nakano, T. Barton, 1997 .

Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions

Mark S. Gordon, Michael W. Schmidt, Galina M. Chaban, 1997 .

The construction and interpretation of MCSCF wavefunctions.

Michael W. Schmidt, M. Gordon, M. W. Schmidt, 1998, Annual review of physical chemistry.

The catalyzed hydrosilation reaction: substituent effects

M. Gordon, B. Bode, 1999 .

An experimental and theoretical study of the spin–orbit interaction for CO+(A 2Π3/2,1/2, v+=0–41) and O2+(X 2Π3/2,1/2g, v+=0–38)

M. Gordon, Yang Song, D. Fedorov, 1999 .

The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole

Mark S. Gordon, Galina M. Chaban, M. Gordon, 1999 .

Structure and thermodynamics of carbon and carbon/silicon precursors to nanostructures.

M. Gordon, V. Glezakou, J. Boatz, 2002, Journal of the American Chemical Society.

Passive and active oxidation of Si(100) by atomic oxygen: a theoretical study of possible reaction mechanisms.

M. Gordon, J. W. Evans, Da‐Jiang Liu, 2002, Journal of the American Chemical Society.

Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride

M. Gordon, Y. Alexeev, 2003 .

On the Existence of FN5, a Theoretical and Experimental Study

M. Gordon, Heather Netzloff, K. Christe, 2003 .

Adsorption of Acetylene on Si(100)-(2 × 1)

M. Gordon, J. Rintelman, 2004 .

Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface

Mark S. Gordon, M. Gordon, C. Aikens, 2004 .

Exploring the mechanism for the synthesis of silsesquioxanes. 4. The synthesis of T8.

M. Gordon, T. Kudo, K. Machida, 2005, The journal of physical chemistry. A.

Incremental solvation of nonionized and zwitterionic glycine.

Mark S Gordon, Christine M Aikens, M. Gordon, 2006, Journal of the American Chemical Society.

Electronic structure studies of tetrazolium-based ionic liquids.

M. Gordon, Deborah Zorn, J. Boatz, 2006, The journal of physical chemistry. B.

The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study.

M. Gordon, R. M. Olson, 2006, The Journal of chemical physics.

Pentazole-based energetic ionic liquids: a computational study.

M. Gordon, J. Boatz, I. Pimienta, 2006, Journal of Physical Chemistry A.

Design of Energetic Ionic Liquids (Preprint)

G. Voth, M. Gordon, S. Hammes-Schiffer, 2008 .

Recent developments in the general atomic and molecular electronic structure system.

Michael W. Schmidt, Alistair P. Rendell, Bryce M. Westheimer, 2020, The Journal of chemical physics.

Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane.

James W. Evans, M. Gordon, Yu Lim Kim, 2021, The journal of physical chemistry. A.

PDG: A Composite Method Based on the Resolution of the Identity.

Buu Q. Pham, M. Gordon, Dipayan Datta, 2021, The journal of physical chemistry. A.

Bonding analysis of water clusters using quasi-atomic orbitals.

M. Gordon, Jorge L. Galvez Vallejo, Juan Duchimaza Heredia, 2021, Physical chemistry chemical physics : PCCP.

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory.

M. Gordon, T. Windus, 2020, Chemical reviews.

SIMOMM: An Integrated Molecular Orbital/Molecular Mechanics Optimization Scheme for Surfaces

Mark S. Gordon, Larry W. Burggraf, M. Gordon, 1999 .

A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

Mark S. Gordon, Michael W. Schmidt, Graham D. Fletcher, 2003 .

Solvent effects on the S(N)2 reaction: Application of the density functional theory-based effective fragment potential method.

Mark S Gordon, M. Gordon, I. Adamovic, 2005, The journal of physical chemistry. A.

Optimizing conical intersections by spin-flip density functional theory: application to ethylene.

Mark S Gordon, M. Gordon, Noriyuki Minezawa, 2009, The journal of physical chemistry. A.

Solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline in water: an application of the TDDFT/EFP1 method.

Mark S Gordon, Federico Zahariev, M. Gordon, 2011, The journal of physical chemistry. A.

Photoisomerization of stilbene: a spin-flip density functional theory approach.

Mark S Gordon, M. Gordon, Noriyuki Minezawa, 2011, The journal of physical chemistry. A.

Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions.

Mark S Gordon, M. Gordon, Luke B Roskop, 2011, The Journal of chemical physics.

Solvent-induced shifts in electronic spectra of uracil.

Michael W. Schmidt, Mark S Gordon, Michael W Schmidt, 2011, The journal of physical chemistry. A.

Modeling Solvent Effects on Electronic Excited States

M. Gordon, L. Slipchenko, F. Zahariev, 2011 .

Fragmentation methods: a route to accurate calculations on large systems.

Spencer R Pruitt, M. Gordon, L. Slipchenko, 2012, Chemical reviews.

Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient.

Feng Xu, Mark S Gordon, Theresa L Windus, 2012, Journal of chemical theory and computation.

Benchmarking the performance of time-dependent density functional methods.

Mark S Gordon, Federico Zahariev, Sarom S Leang, 2012, The Journal of chemical physics.

The dispersion interaction between quantum mechanics and effective fragment potential molecules.

M. Gordon, K. Ruedenberg, L. Slipchenko, 2012, The Journal of chemical physics.

Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method.

Mark S Gordon, M. Gordon, Noriyuki Minezawa, 2012, The Journal of chemical physics.

A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2013, The Journal of chemical physics.

Accurate first principles model potentials for intermolecular interactions.

M. Gordon, L. Slipchenko, Quentin A. Smith, 2013, Annual review of physical chemistry.

Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method.

M. Gordon, Kurt R. Brorsen, D. Fedorov, 2014, Journal of chemical theory and computation.

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2015, The journal of physical chemistry. A.

A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2015, Journal of Physical Chemistry A.

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2015, The journal of physical chemistry. A.

Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems.

M. Gordon, F. Zahariev, Alexander D Findlater, 2015, The journal of physical chemistry. A.

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method.

Yuri Alexeev, Kazuo Kitaura, Mark S Gordon, 2016, Journal of chemical theory and computation.

Dispersion Interactions in Water Clusters.

M. Gordon, Emilie B. Guidez, 2017, The journal of physical chemistry. A.

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2017, The journal of physical chemistry. A.

A general spin-complete spin-flip configuration interaction method.

M. Gordon, J. Mato, 2018, Physical chemistry chemical physics : PCCP.

A Quasi-Atomic Analysis of Three-Center Two-Electron Zr-H-Si Interactions.

M. Gordon, Juan J Duchimaza Heredia, A. Sadow, 2018, The journal of physical chemistry. A.

Benchmarking of the R-7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set.

M. Gordon, Emilie B. Guidez, Luke Schoeberle, 2018, The journal of physical chemistry. A.

Quasi-Atomic Bonding Analysis of Xe-Containing Compounds.

M. Gordon, K. Ruedenberg, Juan J Duchimaza Heredia, 2018, The journal of physical chemistry. A.

Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections.

M. Gordon, J. Mato, 2019, The journal of physical chemistry. A.

Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides.

Michael W. Schmidt, M. Gordon, K. Ruedenberg, 2019, The journal of physical chemistry. A.

Analytic non-adiabatic couplings for the spin-flip ORMAS method.

M. Gordon, J. Mato, 2019, Physical chemistry chemical physics : PCCP.

Development of a combined quantum monte carlo-effective fragment molecular orbital method

M. Gordon, F. Zahariev, 2019, Molecular Physics.

Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid Distributed/Shared Memory Programming Model.

Buu Q. Pham, M. Gordon, 2020, Journal of chemical theory and computation.

Multireference second-order perturbation theory: how size consistent is "almost size consistent".

M. Gordon, Sergey A. Varganov, I. Adamovic, 2005, The Journal of chemical physics.

Advances in electronic structure theory

Mark S. Gordon, Michael W. Schmidt, M. Gordon, 2005 .

Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride

Monica H Lamm, M. Gordon, L. Slipchenko, 2009 .

On the Number of Water Molecules Necessary To Stabilize the Glycine Zwitterion

M. Gordon, J. Jensen, 1995 .

Understanding the Hydrogen Bond Using Quantum Chemistry

M. Gordon, J. Jensen, 1996 .

Efficient and accurate fragmentation methods.

Spencer R Pruitt, M. Gordon, Kurt R. Brorsen, 2014, Accounts of chemical research.

Excited states and photochemistry of saturated molecules. VII. Potential energy surfaces in excited singlet states of methane

M. Gordon, J. Caldwell, 1979 .

Ab initio reaction paths and direct dynamics calculations

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

An ab initio study of the reaction mechanism of Co++NH3

M. Gordon, T. Taketsugu, 1997 .

Ab initio study of the molecular and electronic structure of CoCH2+ and of the reaction mechanism of CoCH2+ + H2

M. Gordon, K. Morokuma, D. Musaev, 1993 .

Threshold Ionization and Spin-Orbit Coupling of Ceracyclopropene Formed by Ethylene Dehydrogenation.

Michael W. Schmidt, M. Gordon, Dong-sheng Yang, 2016, The journal of physical chemistry. A.

Dissociation potential curves of low-lying states in transition metal hydrides. 3. Hydrides of groups 6 and 7.

M. Gordon, S. Koseki, T. Matsushita, 2002, The journal of physical chemistry. A.

Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes

Thomas R. Cundiari, M. Gordon, 1993 .

An ab initio study of TiC: A comparison of different levels of theory including density functional methods

G. Scuseria, M. Gordon, Michael D. Hack, 1996 .

Rapid and stable determination of rotation matrices between spherical harmonics by direct recursion

Mark S. Gordon, Klaus Ruedenberg, Cheol Ho Choi, 1999 .

Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.

Michael W. Schmidt, M. Gordon, K. Hirao, 2004, The Journal of chemical physics.

Main Group Effective Nuclear Charges for Spin-Orbit Calculations

Michael W. Schmidt, M. Gordon, S. Koseki, 1995 .

A coarse-grained model for β-d-glucose based on force matching

Mark S. Gordon, Theresa L. Windus, Yana Kholod, 2012, Theoretical Chemistry Accounts.

Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods.

Michael W. Schmidt, M. Gordon, T. Asada, 2019, The journal of physical chemistry. A.

Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry.

M. Gordon, T. Windus, A. Devarajan, 2011, The journal of physical chemistry. A.

Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

Mark S. Gordon, Warren J. Hehre, J. Stephen Binkley, 1980 .

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

Mark S. Gordon, Michelle Francl, Warren J. Hehre, 1982 .

Theoretical studies of spin‐forbidden radiationless decay in polyatomic systems. II. Radiationless decay of a‐N2O2

M. Gordon, D. Yarkony, J. Montgomery, 1993 .

Nucleation Using the Effective Fragment Potential and Two‐Level Parallelism

M. Gordon, T. Windus, Alexander Gaenko, 2017 .

Accurate Methods for Large Molecular Systems (Postprint)

Spencer R Pruitt, M. Gordon, L. Slipchenko, 2009 .

Where does the planar-to-nonplanar turnover occur in small gold clusters?

M. Musiał, S. Kucharski, P. Piecuch, 2005, Journal of the American Chemical Society.

Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model.

Bryce M. Westheimer, M. Gordon, 2021, The Journal of chemical physics.

Ionic liquids from a fragmented perspective.

M. Gordon, Justin A Conrad, Shinae Kim, 2019, Physical chemistry chemical physics : PCCP.

Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method.

Michael W. Schmidt, M. Gordon, K. Kitaura, 2014, The journal of physical chemistry. A.

Hexamers and witchamers: Which hex do you choose?

Spencer R Pruitt, Sarom S. Leang, M. Gordon, 2013 .

A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs

Mark S. Gordon, M. Gordon, S. Sok, 2012 .

Nature of the silicon-nitrogen bond in silatranes

M. Gordon, J. Jensen, L. Burggraf, 1991 .

Structural Trends in Silicon Atranes

Michael W. Schmidt, M. Gordon, T. Windus, 1995 .

THEORETICAL STUDIES OF THE MECHANISM FOR THE SYNTHESIS OF SILSESQUIOXANES.1. HYDROLYSIS AND INITIAL CONDENSATION

M. Gordon, T. Kudo, 1998 .

Proton Affinities of the Silatranes and Their Analogues

M. Gordon, A. Yoshikawa, V. A. Pestunovich, 2001 .

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

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

Many-Body Dispersion.

M. Gordon, Peng Xu, Melisa Alkan, 2020, Chemical reviews.

Multipole Moments in the Effective Fragment Potential Method.

M. Gordon, L. Slipchenko, A. Misquitta, 2017, The journal of physical chemistry. A.

Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods.

Edward F. Valeev, M. Gordon, T. Windus, 2016, Journal of chemical theory and computation.

Structures, Bonding, and Energetics of N2O2 Isomers

M. Gordon, J. Montgomery, K. Nguyen, 1994 .

Potential Energy Surfaces for the Al+O2 Reaction

M. Gordon, M. V. Pak, 2003 .

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

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

The Reactions Al(2P) + H2 → AlH2(12A‘, 22A‘) → AlH2(X2A1) or AlH(X1Σ+) + H: Unusual Conical Intersections and Possible Nonadiabatic Recrossing

M. Gordon, D. Yarkony, G. Chaban, 1997 .

Oxygen adsorption on Au clusters and a rough Au(111) surface: The role of surface flatness, electron confinement, excess electrons, and band gap

G. Mills, M. Gordon, H. Metiu, 2003 .

Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin−Orbit Calculations

Michael W. Schmidt, M. Gordon, S. Koseki, 1998 .

A study of the relative importance of one and two-electron contributions to spin–orbit coupling

M. Gordon, D. Fedorov, 2000 .

A natural orbital diagnostic for multiconfigurational character in correlated wave functions

Michael W. Schmidt, W. J. Stevens, M. Gordon, 1999 .

A Theoretical Study of Fluorine Atom and Fluoride Ion Attack on Methane and Silane

M. Gordon, K. Baldridge, L. Burggraf, 1985 .

Structures and Bonding of Group IV Sulfur and Oxygen Propellane Derivatives

Mark S. Gordon, Kiet A. Nguyen, M. Gordon, 1991 .

Relativistic potential energy surfaces of XH2 (X=C, Si, Ge, Sn, and Pb) molecules: Coupling of 1A1 and 3B1 states

M. Gordon, S. Koseki, N. Matsunaga, 1996 .

Ba[Si(OCH2CH2O)3], a Hexaalkoxysilicate Synthesized from SiO2

M. Gordon, R. Laine, J. Kampf, 1993 .

Thermodynamics and kinetics of graphene chemistry: a graphene hydrogenation prototype study.

Buu Q. Pham, M. Gordon, 2016, Physical chemistry chemical physics : PCCP.

High-valent transition-metal alkylidene complexes : effect of ligand and substituent modification

Mark S. Gordon, Thomas R. Cundari, M. Gordon, 1992 .

Nontotally symmetric trifurcation of an SN2 reaction pathway

Mark S. Gordon, Tetsuya Taketsugu, Satoshi Maeda, 2016, J. Comput. Chem..

Intrinsic reaction coordinate calculations for very flat potential energy surfaces: application to singlet disilenylidene isomerization

M. Gordon, S. Koseki, 1989 .

Structure and stability of hexacoordinated sila dianions

Mark S. Gordon, Larry P. Davis, Larry W. Burggraf, 1990 .

Structure and Stability of Hexacoordinated Sila Dianions

M. Gordon, L. Burggraf, L. Davis, 1991 .

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

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

Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method.

M. Gordon, M. Freitag, Anubhav Agrawal, 2004, The Journal of chemical physics.

Effects of strong electron correlations in Ti8C12 Met-Car

M. Gordon, Sergey A. Varganov, S. Varganov, 2006 .

Are the Silacyclopentadienyl Anion and the Silacyclopropenyl Cation Aromatic

M. Gordon, P. Boudjouk, F. Anwari, 1983 .

Molecular and electronic structure of TiH2

M. Gordon, T. Kudo, 1995 .

Anharmonic vibrational computations with a quartic force field for curvilinear coordinates

M. Gordon, T. Taketsugu, Yu Harabuchi, 2019, The Journal of Chemical Physics.

A vibrational analysis of the 7-azaindole-water complex: Anharmonicities using the quartic force field

M. Gordon, T. Taketsugu, K. Yagi, 2005 .

Direct Vibrational Self-Consistent Field Method: Applications to H2O and H2CO

M. Gordon, K. Hirao, T. Taketsugu, 2000 .

Ultra-fast electron capture by electrosterically-stabilized gold nanoparticles.

Connor S. MacNeil, M. Gordon, F. Zahariev, 2015, Nanoscale.

Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling.

Spencer R Pruitt, M. Gordon, Kurt R. Brorsen, 2014, The journal of physical chemistry. B.

Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer.

Evan G. Buchanan, M. Gordon, S. Gellman, 2009, Journal of the American Chemical Society.

Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction

M. Gordon, S. Markutsya, Austin Haley, 2022, ACS omega.

Identification of a Vibrational Frequency Corresponding to H‐atom Translocation in Hypericin ¶

P. K. Chowdhury, M. Gordon, G. Kraus, 2001, Photochemistry and photobiology.

Identification of a Vibrational Frequency Corresponding to H-atom Translocation in Hypericin¶

M. Gordon, G. Kraus, J. Petrich, 2001 .

Structure, Bonding, and Heats of Formation of Silatitanacyclobutanes

M. Gordon, V. Glezakou, 1997 .

Design of Energetic Ionic Liquids

G. Voth, M. Gordon, J. Boatz, 2007, 2009 DoD High Performance Computing Modernization Program Users Group Conference.

DEVELOPMENTS IN PARALLEL ELECTRONIC STRUCTURE THEORY

Mark S. Gordon, Michael W. Schmidt, Graham D. Fletcher, 2007 .

Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-Based Ionic Liquids.

Michael W. Schmidt, M. Gordon, 2017, The journal of physical chemistry. A.

Michael W. Schmidt, Timothy J. Dudley, M. Gordon, 2006 .

Perspective on “The physical nature of the chemical bond”

Mark S. Gordon, Jan H. Jensen, M. Gordon, 2000 .

Molecular Electronic Structure and Energetics of the Isomers of Ti2H6

M. Gordon, S. P. Webb, S. Webb, 1998 .

AB INITIO LOCALIZED CHARGE DISTRIBUTIONS : THEORY AND A DETAILED ANALYSIS OF THE WATER DIMER-HYDROGEN BOND

M. Gordon, J. Jensen, 1995 .

Nature of Glycine and Its α-Carbon Radical in Aqueous Solution: A Theoretical Investigation.

Geoffrey P. F. Wood, L. Radom, M. Gordon, 2008, Journal of chemical theory and computation.

The Parallel Implementation of a Full Configuration Interaction Program

Mark S. Gordon, Yuri Alexeev, Zhengting Gan, 2003 .

Ab initio Molecular Dynamics Study of H2 Formation inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule.

M. Gordon, T. Taketsugu, T. Kudo, 2016, The journal of physical chemistry. A.

Novel pentacoordinated bridged silicon anions

M. Gordon, L. Burggraf, L. Davis, 1992 .

Theoretical studies of the radical reaction H2CSiH2 + H

M. Gordon, S. Sakai, 1986 .

The molecular structure of silylamine

M. Gordon, 1986 .

Inversion barriers in NH2X, PH2X, NHXY, and PHXY species

M. Gordon, S. Yabushita, 1985 .

Structures and Fragmentations of Small Silicon Oxide Clusters by ab Initio Calculations

Michael W. Schmidt, M. Gordon, K. Ho, 2003 .

Solvation of the Glycyl Radical.

Geoffrey P. F. Wood, L. Radom, M. Gordon, 2018, The journal of physical chemistry. A.

Towards Multireference Equivalents of the G2 and G3 Methods

L. Radom, M. Gordon, T. Sølling, 2001 .

Theoretical study of the formation and isomerization of Al2H2

Timothy J. Dudley, M. Gordon, 2006 .

Coupled potential-energy surfaces and quantum reactive scattering for the Cl(2P) + HCl → ClH + Cl(2P) reaction

M. Gordon, G. Schatz, J. Connor, 1997 .

Scaling the Hartree-Fock Matrix Build on Summit

Alistair P. Rendell, Giuseppe M. J. Barca, David L. Poole, 2020, SC20: International Conference for High Performance Computing, Networking, Storage and Analysis.

Structure and bonding in cycloalkanes and monosilacycloalkanes

M. Gordon, J. Boatz, R. Hilderbrandt, 1988 .

Synthesis of Hydroxy and Methoxy Perylene Quinones, Their Spectroscopic and Computational Characterization, and Their Antiviral Activity ¶

M. Gordon, S. Carpenter, G. Krishnamoorthy, 2005 .

π Bond Strengths in the Second and Third Periods

Michael W. Schmidt, M. Gordon, P. N. Truong, 1987 .

Theoretical studies of the insertion reactions of atomic carbon and silicon into methane and silane

M. Gordon, S. Sakai, J. Deisz, 1989 .

Studies of silicon-phosphorus bonding

M. Gordon, T. Truong, K. Dykema, 1985 .

Potential Energy Surfaces in Excited States of Saturated Molecules

M. Gordon, 1981 .

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 .

New symmetric families of silicon quantum dots and their conglomerates as a tunable source of photoluminescence in nanodevices

M. Gordon, L. Chernozatonskii, P. Sorokin, 2007, 0709.2279.

General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds.

Bryce M. Westheimer, M. Gordon, 2022, The journal of physical chemistry. A.

Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-).

M. Gordon, Peng Xu, 2014, The journal of physical chemistry. A.

Molecular orbital study of internal rotation

M. Gordon, 1969 .

Second row molecular orbital calculations. Minimal and minimal + 3d basis calculations on second row diatomics

M. Gordon, F. J. Marsh, 1977 .

Excited states and photochemistry of saturated molecules. ab initio calculations on methane

M. Gordon, 1976 .

Molecular and Electronic Structure of Siladiimide and Other Allenic X=Y=X Compounds

Michael W. Schmidt, M. Gordon, S. Koseki, 1989 .

Full Configuration Interaction and Multiconfigurational Spin Density in Boron and Carbon Atoms

M. Gordon, M. V. Pak, 2000 .

Isomers of Au 8

M. Gordon, R. M. Olson, 2017 .

Theoretical studies of disilabenzenes

M. Gordon, K. Baldridge, 1984 .

Syntheses and Structure of 8-, 7-, and 6-Membered Silacycloallenes

M. Gordon, T. Barton, Y. Pang, 1993 .

Chapter 9 Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations

P. N. Day, W. J. Stevens, M. Gordon, 2017 .

The effect of spin-orbit coupling on the magnetic properties of H2Ti(μ–H)2TiH2

M. Gordon, S. P. Webb, S. Webb, 1998 .

An analytical representation of the lowest potential energy surface for the reaction O(3P)+HCl(X 1Σ+) → OH(X 2Π)+Cl(2P)

M. Gordon, G. Schatz, H. Koizumi, 1991 .

Why is Si2H2 not linear? An intrinsic quasi-atomic bonding analysis.

M. Gordon, K. Ruedenberg, Emilie B. Guidez, 2020, Journal of the American Chemical Society.

Conformations of Organophosphine Oxides.

M. Gordon, T. Windus, F. Zahariev, 2015, The journal of physical chemistry. A.

Vibrational spectroscopy for glycine adsorbed on silicon clusters : Harmonic and anharmonic calculations for models of the Si(100)-2 × 1 surface

M. Gordon, J. Mullin, R. Gerber, 2008 .

The binding of Ag+ and Au+ to ethene.

M. Gordon, L. Slipchenko, Nina J. Barnett, 2009, The journal of physical chemistry. A.

Atomistic modeling of morphological evolution during simultaneous etching and oxidation of Si(1 0 0)

M. Gordon, Da‐Jiang Liu, C. Choi, 2004 .

Excited states and photochemistry of saturated molecules. The 1B1(1T2) surface in silane

M. Gordon, 1980 .

Excited States of Saturated Molecules

M. Gordon, J. Caldwell, 1977 .

Localized charge distributions: VI. Internal rotation in formaldoxime and formic acid

M. Gordon, 1974 .

SCF Calculations on excited states

M. Gordon, J. Caldwell, 1976 .

Isomers of Au8.

Mark S Gordon, Ryan M Olson, M. Gordon, 2007, The Journal of chemical physics.

Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States.

M. Gordon, K. Ruedenberg, George Schoendorff, 2021, The journal of physical chemistry. A.

Application of second order BWEN perturbation theory to some simple reactions

M. Gordon, 1983 .

Many-Body Dispersion in Molecular Clusters.

M. Gordon, Peng Xu, Melisa Alkan, 2019, The journal of physical chemistry. A.

Excited state properties of 5-formylcytosine and 5-hydroxymethylcytosine

M. Gordon, J. Mato, Kristopher Keipert, 2017 .

The uncatalyzed hydrosilation reaction

P. N. Day, M. Gordon, 1995 .

Excited States and Photochemistry of Saturated Molecules. X. Ab initio Calculations on the Vertical States of Methylsilane

M. Gordon, 1982 .

Theoretical study of spin-orbit coupling constants for O2+(A 2Π3/2,1/2u,v+=0–17 and a 4Π5/2,3/2,1/2,−1/2u,v+=0–25)

M. Gordon, Yang Song, D. Fedorov, 2001 .

The structure and stability of van der Waals complexes of Al with H2

M. Gordon, G. Chaban, 1997 .

Ab initio studies of HXYPO and XYPOH molecules

Michael W. Schmidt, M. Gordon, J. Boatz, 1984 .

Cycloaddition Reactions of 1,3-Cyclohexadiene on the Silicon(001) Surface

M. Gordon, C. Choi, 1999 .

THEORETICAL STUDY OF VAN DER WAALS COMPLEXES OF AL ATOM WITH N2

M. Gordon, G. Chaban, 1997 .

Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems

M. Vincent, M. Gordon, G. Schatz, 1993 .

Expansion approach to photodissociation dynamics. II. Correction formula for linewidth and numerical examples for HCN

M. Gordon, K. Takatsuka, 1981 .

Splicing I: Using mixed basis sets in ab initio calculations

M. Gordon, J. Jensen, 1991 .

The Insertion of Singlet Silylene into Ethylene

M. Gordon, F. Anwari, 1983 .

Excited states and photochemistry of saturated molecules. Minimal plus Rydberg basis set calculations on the vertical spectra of CH4, C2H6, C3H8, and n-C4H10

M. Gordon, J. Caldwell, 1978 .

Localized orbital studies of hydrogen bonding. IV. Salicylaldehyde, salicylaldimine, H2COH2O, and H2CNHH2O

M. Gordon, M. L. Morris, 1978 .

LOCALIZED CHARGE DISTRIBUTIONS PART 7, TRANSFERABLE LOCALIZED MOLECULAR ORBITALS FOR ACYCLIC HYDROCARBONS

M. Gordon, K. Ruedenberg, W. England, 1975 .

General atomic and molecular electronic structure system

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1993, J. Comput. Chem..

The stability and dissociation of ethylenedione (OCCO).

David L. Poole, M. Gordon, J. Mato, 2020, The journal of physical chemistry. A.

CHAPTER 8 COARSE-GRAINED INTERMOLECULAR POTENTIALS DERIVED FROM THE EFFECTIVE FRAGMENT POTENTIAL : APPLICATION TO WATER , BENZENE , AND CARBON TETRACHLORIDE

Monica H Lamm, M. Gordon, L. Slipchenko, 2009 .

Regiocontrol by remote substituents. A direct total synthesis of racemic hongconin

M. Gordon, J. Jensen, G. Kraus, 1994 .

1,3-Transposition of Allylic Alcohols Catalyzed by Methyltrioxorhenium

M. Gordon, J. Jensen, J. Jacob, 1998 .

Ab Initio Molecular Orbital Study of TiH2O and TiH3OH

M. Gordon, T. Kudo, 1998 .

Lewis base mediated β-elimination and Lewis acid mediated insertion reactions of disilazido zirconium compounds.

M. Gordon, A. Ellern, Juan J Duchimaza Heredia, 2013, Journal of the American Chemical Society.

Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes.

M. Gordon, T. Windus, W. D. de Jong, 2012, Inorganic chemistry.

Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivatives.

M. Gordon, M. Thompson, P. Djurovich, 2012, Dalton transactions.

A comparative study of the bonding in heteroatom analogues of benzene

Mark S. Gordon, Michael W. Schmidt, Thomas R. Cundari, 1992 .

Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments.

M. Gordon, J. Pople, J A Pople, 1967, Journal of the American Chemical Society.

Regiocontrol by Remote Substituents. An Enantioselective Total Synthesis of Frenolicin B via a Highly Regioselective Diels-Alder Reaction

Mark S. Gordon, George A. Kraus, Jan H. Jensen, 1993 .

Direct Total Syntheses of Frenolicin B and Kalafungin via Highly Regioselective Diels-Alder Reactions

M. Gordon, J. Jensen, G. Kraus, 1995 .

Regiocontrol by Remote Substituents. A Direct Total Synthesis of Racemic Hongconin.

M. Gordon, J. Jensen, Jiying Li, 1994 .

1,3‐Transposition of Allylic Alcohols Catalyzed by Methyltrioxorhenium.

M. Gordon, J. Jensen, J. Jacob, 1998 .

β-Silicon Effect on Singlet Carbene Stability

M. Gordon, Hideaki Shimizu, 1994 .

Principal Resonance Contributors to High-Valent, Transition-Metal Alkylidene Complexes

M. Gordon, T. Cundari, 1991 .

Potentially aromatic metallocycles

M. Gordon, K. Baldridge, 1988 .

Stabilization of β Positive Charge by Silicon, Germanium, or Tin

M. Gordon, K. Nguyen, J. B. Lambert, 1991 .

Potential primary pyrolysis processes of methylsilane

M. Gordon, T. Truong, 1987 .

Ab initio calculations on some C3SiH4 isomers

M. Gordon, M. Fink, G. W. Schriver, 1987 .

Ab Initio Study of the Insertions of Methylene and Silylene into Methane, Silane, and Hydrogen

M. Gordon, D. R. Gano, 1984 .

Theoretical Studies of Polyvinyl-Substituted Carbenium and Silylenium Ions

M. Gordon, T. Truong, P. Boudjouk, 1984 .

Theoretical study of methylsilanone and five of its isomers

M. Gordon, C. George, 1984 .

Effects of Polar Substituents on Carbon-Silicon Multiple Bonds

M. Gordon, 1982 .

The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene

Mark S. Gordon, Michael W. Schmidt, Michel Dupuis, 1985 .

The methylsilylene-silaethylene-silylcarbene isomerization

M. Gordon, 1978 .

The isomers of silacyclopropane

Mark S. Gordon, M. Gordon, 1980 .

Second-row molecular orbital calculations: II. Semi-empirical calculations of dipole moments

M. Gordon, Brad Richards, Michael S. Korth, 1975 .

Chapter 41 – Advances in electronic structure theory: GAMESS a decade later

Mark S. Gordon, Michael W. Schmidt, M. Gordon, 2005 .

Localized orbital studies of hydrogen bonding: III. The intramolecular hydrogen bond in 4-methylimino 2-pentanone

M. Gordon, D. Tallman, M. L. Morris, 1976 .

Bond-Stretch Isomerism in Tetrasilabicyclo[1.1.0]butane Derivatives

M. Gordon, J. Boatz, 1996 .

Gas-Phase Acidity Computations of Silanols and Their Sulfur Analogs

M. Gordon, R. Damrauer, M. Krempp, 1993 .

A paradigm for blue- or red-shifted absorption of small molecules depending on the site of π-extension.

M. Gordon, M. Thompson, P. Djurovich, 2010, Journal of the American Chemical Society.

Triazolium-based energetic ionic liquids.

Michael W. Schmidt, M. Gordon, J. Boatz, 2005, The journal of physical chemistry. A.

Fast computation of analytical second derivatives with effective core potentials: Application to Si8C12, Ge8C12, and Sn8C12

Brett M. Bode, M. Gordon, B. Bode, 1999 .

A THEORETICAL STUDY OF NH4- AND PH4-

M. Gordon, N. Matsunaga, 1995 .

A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing

P. N. Day, M. Gordon, R. Pachter, 2000 .

Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants.

M. Gordon, T. Windus, B. Moyer, 2016, Inorganic chemistry.

IR photodissociation spectroscopy and theory of Au+(CO)n complexes: nonclassical carbonyls in the gas phase.

M. Gordon, B. Njegic, M. Duncan, 2008, The journal of physical chemistry. A.

Thermally-induced 1,2-shifts to convert olefins to carbenes: Does silicon do it? If so, why not carbon?

M. Gordon, T. Barton, Zhongxin Ma, 1995 .

Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids.

M. Gordon, C. Carlin, 2016, The journal of physical chemistry. A.

Synthesis of Hydroxy and Methoxy Perylene Quinones, Their Spectroscopic and Computational Characterization, and Their Antiviral Activity¶

M. Gordon, S. Carpenter, G. Krishnamoorthy, 2005, Photochemistry and photobiology.

Experimental and Theoretical Study of Oxygen Insertion into Trialkylsilanes by Methyltrioxorhenium Catalyst

M. Gordon, A. Yoshikawa, J. Espenson, 1999 .

Theoretical Study of the Interaction of Fe + with Silene

M. Gordon, J. Moc, 1997 .

Excited-state hydrogen atom transfer reaction in solvated 7-hydroxy-4-methylcoumarin.

M. Gordon, N. D. De Silva, Noriyuki Minezawa, 2013, The journal of physical chemistry. B.

The catalyzed hydrosilation reaction

P. N. Day, M. Gordon, B. Bode, 1998 .

A Theoretical Study of NH- 4 and PH- 4.

M. Gordon, N. Matsunaga, 1995 .

Electronic structure of the phosphoryl and thiophosphoryl bonds

Mark S. Gordon, Michael W. Schmidt, M. Gordon, 1985 .

Nature of the Transition Metal-Silicon Double Bond

M. Gordon, T. Cundari, 1992 .

Theoretical Investigation of Azaphosphatrane Bases

Michael W. Schmidt, M. Gordon, T. Windus, 1994 .

Localized orbital studies of hydrogen bonding. General approach and applications to water, formic acid, and pyruvic acid

M. Gordon, D. Tallman, 1972 .

Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states.

M. Gordon, T. Taketsugu, F. Zahariev, 2014, The journal of physical chemistry. A.

Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation

Michael W. Schmidt, M. Gordon, D. Fedorov, 2003 .

Structure, bonding, and internal rotation in phosphine oxide (H3PO), hydroxyphosphine (H2POH), and hydroxyfluorophosphine (HFPOH)

Mark S. Gordon, Michael W. Schmidt, Satoshi Yabushita, 1984 .

Second Row Molecular Orbital Calculations. Geometries, Internal Rotation Barriers, and Dipole Moments of Methylsilane, Disilane, Methyl Mercaptan, and Methyl phosphine

M. Gordon, L. Neubauer, 1974 .

Ab initio molecular dynamics study of H2 formation inside POSS compounds.

M. Gordon, T. Taketsugu, T. Kudo, 2011, The journal of physical chemistry. A.

Theoretical investigations of olefin metathesis catalysts

Mark S. Gordon, Thomas R. Cundari, M. Gordon, 1992 .

Approximate Self‐Consistent Molecular‐Orbital Theory. VI. INDO Calculated Equilibrium Geometries

Mark S. Gordon, M. Gordon, J. Pople, 1968 .

Second-Row Molecular Orbital Calculations. 5. A Minimal Basis INDO for Sodium-Chlorine

M. Gordon, F. J. Marsh, Michael S. Korth, 1978 .

Pyrolytic, Kinetic, and Theoretical Studies on the Isomerization of Me2HSiCH2' to Me3Si'

M. Gordon, K. Hughes, T. Barton, 1986 .

The conformational potential energy surface of glycine : a theoretical study

Mark S. Gordon, Jan H. Jensen, M. Gordon, 1991 .

Structure and Energetics of Ground-State Hypericin: Comparison of Experiment and Theory

Mark S. Gordon, Jacob W. Petrich, M. Gordon, 1998 .

A molecular orbital study of the isomerization mechanism of diazacumulenes

M. Gordon, H. Fischer, 1968 .

Accurate methods for large molecular systems.

Mark S. Gordon, Lyudmila V. Slipchenko, Jonathan M. Mullin, 2009, The journal of physical chemistry. B.

Using a Reactive Force Field To Correlate Mobilities Obtained from Solid-State 13C NMR on Mesoporous Silica Nanoparticle Systems

M. Gordon, Takeshi Kobayashi, M. Pruski, 2011 .

Ab initio investigation of the aqueous solvation of the nitrate ion.

Mark S Gordon, Spencer R Pruitt, M. Gordon, 2015, Physical chemistry chemical physics : PCCP.

Simultaneous Etching and Oxidation of Vicinal Si(100) Surfaces: Atomistic Lattice-Gas Modeling of Morphological Evolution

M. Gordon, Da‐Jiang Liu, Marvin A. Albao, 2005 .

Ab initio molecular orbital study of the insertion of H2 into POSS compounds

M. Gordon, T. Kudo, M. Akasaka, 2008 .

Decomposition of Normal-Coordinate Vibrational Frequencies

Mark S. Gordon, Jerry A. Boatz, M. Gordon, 1989 .

Structure and dynamics of the 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate high-energy ionic liquid system.

Mark S Gordon, Tommy Hawkins, Sayantan Bose, 2012, The journal of physical chemistry. B.

Ab initio study of cyclic siloxanes (H2SiO)n: n = 3, 4, 5

M. Gordon, T. Kudo, F. Hashimoto, 1996, J. Comput. Chem..

Ab initio molecular orbital study on the Ge-, Sn-, Zr- and Si/Ge-mixed silsesquioxanes.

M. Gordon, T. Kudo, M. Akasaka, 2008, The journal of physical chemistry. A.

Dispersion Interactions in QM/EFP.

M. Gordon, K. Ruedenberg, L. Slipchenko, 2017, The journal of physical chemistry. A.

Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer

Mark S. Gordon, Lyudmila V. Slipchenko, M. Gordon, 2007, J. Comput. Chem..

α,2-, α,3-, and α,4-Dehydrophenol Radical Anions: Formation, Reactivity, and Energetics Leading to the Heats of Formation of α,2-, α,3-, and α,4-Oxocyclohexadienylidene

M. Gordon, S. Kass, A. Fattahi, 2003 .

Theoretical studies of the reactions XHn→XHn−1−+H+ and XHn−1−+SiH4→[SiH4XHn−1]−

M. Gordon, R. Damrauer, L. Burggraf, 1986 .

Gas-Phase Chemistry of the Dimethylaluminum Oxide Ion and Related Aluminum Oxide Ions: Comparison of Reactivity with Siloxide Ions

Michael W. Schmidt, M. Gordon, R. Damrauer, 1991 .

Theoretical studies of hypervalent silicic acid compounds

M. Gordon, L. Burggraf, L. Davis, 1993 .

Prototype Si—H insertion reaction of silylene with silane. Absolute rate constants, temperature dependence, RRKM modelling and the potential-energy surface

M. Gordon, R. Walsh, H. Frey, 1995 .

From Force Fields to Dynamics: Classical and Quantal Paths

M. Gordon, D. Truhlar, M S Gordon, 1990, Science.

The structure and stability of neutral pentacoordinated silicon compounds

M. Gordon, L. Burggraf, L. Davis, 1989 .

Theoretical Studies of the Reactions XHn → XH- n-1 + H+ and XH- n-1 + SiH4 → (SiH4XHn-1)-

M. Gordon, R. Damrauer, L. Burggraf, 1987 .

Time-resolved gas-phase kinetic and quantum chemical studies of the reaction of silylene with oxygen.

M. Gordon, R. Walsh, I. Adamovic, 2005, Physical chemistry chemical physics : PCCP.

Structures of F − -(CH4)n and Cl − -(CH4)n (n = 1,2) Anion Clusters Elucidated through Ab Initio Calculations and Infrared Spectra

M. Gordon, Z. Loh, E. Bieske, 2004 .

Spin-Orbit Splittings in the Third-Row Transition Elements: Comparison of Effective Nuclear Charge and Full Breit-Pauli Calculations

Michael W. Schmidt, M. Gordon, D. Fedorov, 2001 .

MCSCF/6-31 G(d,p) Calculations of One-Electron Spin-Orbit Coupling Constants In Diatomic Molecules

Mark S. Gordon, Michael W. Schmidt, Shiro Koseki, 1992 .

Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculations.

Francine Battaglia, Yingbin Ge, Mark S Gordon, 2010, The journal of physical chemistry. A.

Dynamic reaction path study of SiH4+F−→SiH4F− and the Berry pseudorotation with valley–ridge inflection

M. Gordon, K. Hirao, T. Yanai, 1998 .

Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids

Mark S. Gordon, Caleb Carlin, M. Gordon, 2015, J. Comput. Chem..

Expansion approach to photodissociation dynamics. Effect of anharmonicity

M. Gordon, K. Takatsuka, 1981 .

Expansion approach to photodissociation dynamics. I. Theory

M. Gordon, K. Takatsuka, 1981 .

Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum.

M. Gordon, K. Ruedenberg, L. Bytautas, 2007, The Journal of chemical physics.

Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions.

M. Gordon, K. Ruedenberg, L. Bytautas, 2007, The Journal of chemical physics.

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method.

M. Gordon, K. Ruedenberg, L. Bytautas, 2007, The Journal of chemical physics.

A study of FeCO + with correlated wavefunctions

M. Gordon, K. Glaesemann, H. Nakano, 1999 .

On the structure and stability of geometrical isomers of N3F

M. Gordon, D. Yarkony, G. Chaban, 1995 .

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 .

Potential energy surfaces of SimOn cluster formation and isomerization.

M. Gordon, C. Wang, K. Ho, 2005, The journal of physical chemistry. A.

Theoretical studies of reactions of silanimine (H2SiNH) and its isomer aminosilylene (HSiNH2)

M. Gordon, T. Truong, 1986 .

A localized orbital study of the rearrangements CH3CH → CH2=CH2 and (CH3)2C → CH3CH=CH2

M. Gordon, R. Koob, P. Saatzer, 1976 .

Ab initio study of nucleation on the diamond (1 0 0) surface during chemical vapor deposition with methyl and H radicals

M. Gordon, H. Tamura, 2005 .

Structure and stability of SiH+4☆

M. Gordon, 1978 .

Potential energy surfaces and dynamical properties of three low-lying states of silylene

M. Gordon, S. Koseki, 1987 .

Potential-energy surfaces in singlet and triplet silylene

M. Gordon, 1985 .

CHN2-: A Biradical Anion and a Potentially New Type of Reactive Intermediate

M. Gordon, S. Kass, 1997 .

Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates

M. Gordon, C. Choi, 2004 .

Second row molecular orbital calculations. III. Semi-empirical calculations of geometries

M. Gordon, F. J. Marsh, 1976 .

Localized orbital studies of hydrogen bonding. II. Dimers containing water, ammonia, hydrofluoric acid, formaldehyde, and hydrocyanic acid

M. Gordon, D. Tallman, C. Monroe, 1975 .

INDO [intermediate neglect of differential overlap] investigation of the structure and bonding of acetylacetone and trifluoroacetylacetone

M. Gordon, R. Koob, 1973 .

Reaction path Hamiltonian based on a reaction coordinate and a curvature coordinate

M. Gordon, T. Taketsugu, 1996 .

Intrinsic frequency analysis of the generalized normal-mode vibrations for the reaction H sub 2 + CH sub 3 yields H + CH sub 4

M. Gordon, J. Boatz, 1989 .

Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights

Mark S. Gordon, Donald G. Truhlar, M. Gordon, 1986 .

Structure and stability of a silicon-carbon triple bond

M. Gordon, J. Pople, 1981 .

Thermal decomposition pathways of ethane

M. Gordon, J. Pople, T. Truong, 1986 .

Insertion of methylene into ethane and cyclopropane

M. Gordon, J. Boatz, D. R. Gano, 1987 .

Theoretical Study of Silylene Insertion into N-H, O-H, F-H, P-H, S-H, and Cl-H Bonds

J. Chandrasekhar, M. Gordon, K. Raghavachari, 1984 .

Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution

M. Gordon, S. Young, A. Rappe, 2013 .

Theoretical study of the binding of silane (SiH4) with borane (BH3), diborane (B2H6), and boron trichloride (BCl3): the role of core-electron correlation.

M. Gordon, Peng Xu, B. Nguyen, 2012, The journal of physical chemistry. A.

Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces.

M. Gordon, R. Walsh, Luke B Roskop, 2007, Physical chemistry chemical physics : PCCP.

Molecular and electronic structure of Si3H6

M. Gordon, D. Bartol, 1987 .

Experimental and theoretical evidence in support of an intermediate complex in the insertion reaction of silylene into silane

M. Gordon, R. Walsh, H. Frey, 1992 .

Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1988 .

Thermal decomposition of silane.

M. Gordon, M. Frisch, J. Binkley, 1986, Journal of the American Chemical Society.

Theoretical Study of the Lowest Triplet Potential Energy Surface of Silasilene

M. Gordon, S. Koseki, 1988 .

Excited States and Photochemistry of Saturated Molecules. IX. Vertical Excited States of Silane

M. Gordon, 1978 .

Substituent effects on the gas-phase acidity of silane

D. Volk, M. Gordon, D. R. Gano, 1989 .

Theoretical Study of the Decomposition of Five-Coordinate Silicon Anions

M. Gordon, L. Burggraf, L. Davis, 1988 .

Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe.

Michael W. Schmidt, M. Gordon, K. Ruedenberg, 2017, The journal of physical chemistry. A.

Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions.

Mark S Gordon, Michael A Collins, Heather M Netzloff, 2006, The Journal of chemical physics.

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units.

Brett M. Bode, Andrey Asadchev, Veerendra Allada, 2010, Journal of chemical theory and computation.

Exploring the Mechanism for the Synthesis of Silsesquioxanes. 3. The Effect of Substituents and Water

M. Gordon, T. Kudo, 2002 .

Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. 2. Cyclosiloxanes (D3 and D4)

M. Gordon, T. Kudo, 2000 .

New materials design [high energy density materials]

M. Gordon, R. Pachter, J. Boatz, 2003, 2003 User Group Conference. Proceedings.

New Materials Design

Sharon Hammes-Schiffer, Mark S. Gordon, Ruth Pachter, 2001, International Conference on Computational Science.

Addition of POSS-T8 to the Si(100) Surface

M. Gordon, B. Tejerina, 2008 .

Enthalpies of formation of gas-phase N3, N3-, N5+, and N5- from Ab initio molecular orbital theory, stability predictions for N5(+)N3(-) and N5(+)N5(-), and experimental evidence for the instability of N5(+)N3(-).

M. Gordon, D. Dixon, R. M. Olson, 2004, Journal of the American Chemical Society.

Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry.

M. Gordon, D. Tobias, Jennie L. Thomas, 2009, The journal of physical chemistry. A.

An ab initio cluster study of the structure of the Si(001) surface

M. Gordon, L. Burggraf, J. R. Shoemaker, 2000 .

Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

M. Head‐Gordon, D. Doren, M. Gordon, 2003 .

Cycloaddition Reactions of Dienes on the SI(100)-2 × 1 Surface

M. Gordon, C. Choi, 2003 .

QM/MM Study of Excited‐State Solvation Dynamics of Biomolecules

M. Gordon, Daisuke Kina, A. Nakayama, 2010 .

Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

M. Gordon, K. Ruedenberg, Aaron C West, 2017, The journal of physical chemistry. A.

The Inversion of Bicyclobutane and Bicyclodiazoxane

M. Gordon, J. Boatz, K. Nguyen, 1994 .

Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between (3)B1 and (1)A1 States of GeH2.

Spencer R Pruitt, M. Gordon, D. Fedorov, 2016, The journal of physical chemistry. A.

Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths.

Nathan J. DeYonker, P. Piecuch, M. Gordon, 2012, The Journal of chemical physics.

Predicted IR spectra of Ti8C12 and Ti8C12

Timothy J. Dudley, M. Gordon, Sergey A. Varganov, 2006 .

Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulations.

M. Gordon, F. Zahariev, N. D. De Silva, 2011, The Journal of chemical physics.

A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems

Mark S. Gordon, Michael W. Schmidt, Jonathan L. Bentz, 2007 .

Adsorption of Water on the Si(100) Surface: An Ab Initio and QM/MM Cluster Study †

Mark S. Gordon, Cheol Ho Choi, Yousung Jung, 2001 .

Hydrogen Transfer in 7-Azaindole

Mark S. Gordon, M. Gordon, 1996 .

Mixed-precision evaluation of two-electron integrals by Rys quadrature

Mark S. Gordon, Andrey Asadchev, M. Gordon, 2012, Comput. Phys. Commun..

The nature of the chemical bond.

M. Gordon, S. Xantheas, T. Dunning, 2023, The Journal of chemical physics.

Combined quantum Monte Carlo - effective fragment molecular orbital method: fragmentation across covalent bonds.

M. Gordon, F. Zahariev, 2021, Physical chemistry chemical physics : PCCP.

Perspective on “The restricted active space self‐consistent‐field method, implemented with a split‐graph unitary group approach”

M. Gordon, Luke B Roskop, A. Devarajan, 2011 .

Parallel algorithm for integral transformations and GUGA MCSCF

Mark S. Gordon, Michael W. Schmidt, Theresa L. Windus, 1994 .

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model.

M. Gordon, Dipayan Datta, D. Datta, 2021, Journal of chemical theory and computation.

Novel Computer Architectures and Quantum Chemistry.

Mark S. Gordon, Alistair P. Rendell, Bryce M. Westheimer, 2020, The journal of physical chemistry. A.

Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation.

Buu Q. Pham, M. Gordon, 2019, Journal of chemical theory and computation.

Performance and energy efficiency analysis of 64-bit ARM using GAMESS

Mark S. Gordon, Ananta Tiwari, Michael Laurenzano, 2015, Co-HPC@SC.

Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems.

Masha Sosonkina, Mark S Gordon, Kristopher Keipert, 2015, Journal of chemical theory and computation.

A systematic multireference perturbation-theory study of the low-lying states of SiC3.

M. Gordon, J. Ivanic, G. Fletcher, 2006, The Journal of chemical physics.

The potential energy surfaces for AlO2 using multi-reference wave functions

Mark S. Gordon, M. Gordon, M. V. Pak, 2001 .

Structure and Energetics of the Silicon Carbide Clusters SiC3 and Si2C2

M. Gordon, J. Rintelman, 2001 .

Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT)

Mark S. Gordon, Kimihiko Hirao, Haruyuki Nakano, 1998 .

Nonlinear response time-dependent density functional theory combined with the effective fragment potential method.

Mark S Gordon, Federico Zahariev, M. Gordon, 2014, The Journal of chemical physics.

Analytic Gradients for the Effective Fragment Molecular Orbital Method.

Mark S Gordon, Colleen Bertoni, M. Gordon, 2016, Journal of chemical theory and computation.

Monotonically decreasing size distributions for one-dimensional Ga rows on Si(100)

M. Gordon, J. Nogami, Deborah Zorn, 2005 .

Isomerization Of Bicyclo[1.1.0]butane to Butadiene

M. Gordon, K. Nguyen, 1995 .

Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-azomethane.

T. Martínez, M. Gordon, A. Defusco, 2014, The journal of physical chemistry. A.

Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives

Mark S. Gordon, Michael W. Schmidt, Ryan M. Olson, 2006, J. Comput. Chem..

Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules: The 1 2A′–2 2A′ Conical Intersections in BH2

M. Gordon, D. Yarkony, V. Glezakou, 1998 .

Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines.

Mark S Gordon, Michelle L Coote, Ching Yeh Lin, 2010, The journal of physical chemistry. A.

Potential energy surfaces for the reaction silicon + water

M. Gordon, K. Jordan, S. Sakai, 1988 .

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.

Michael W. Schmidt, Shinichiro Nakamura, Kazuo Kitaura, 2015, The Journal of chemical physics.

Diffusion of Atomic Oxygen on the Si(100) Surface

P. Piecuch, M. Gordon, Wei Li, 2010 .

Binding of propene on small gold clusters and on Au(111): simple rules for binding sites and relative binding energies.

M. Gordon, H. Metiu, S. Chrétien, 2004, The Journal of chemical physics.

Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice–Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100)

M. Gordon, Da‐Jiang Liu, F. Zahariev, 2016 .

Theoretical Studies of Cyclic C2SI2H4 Molecules

Michael W. Schmidt, M. Gordon, T. Holme, 1984 .

Investigation of a grid-free density functional theory (DFT) approach

Mark S. Gordon, Kurt Raymond Glaesemann, M. Gordon, 1998 .

Fast and Flexible Coupled Cluster Implementation.

Andrey Asadchev, Mark S Gordon, M. Gordon, 2013, Journal of chemical theory and computation.

A theoretical study of the reaction of Ti+ with propane

M. Gordon, J. Moc, 2008 .

Coupled cluster algorithms for networks of shared memory parallel processors

Mark S. Gordon, Michael W. Schmidt, Jonathan L. Bentz, 2007, Comput. Phys. Commun..

A theoretical study of the reaction of Ti + with ethane

M. Gordon, D. Fedorov, J. Moc, 2000 .

On the question of empirical corrections in ab initio model chemistries

M. Gordon, G. Merrill, 1999 .

Effects of Conjugation and Aromaticity on the Sulfoxide Bond1

M. Gordon, W. Jenks, N. Matsunaga, 1996 .

The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst

Michael W. Schmidt, M. Gordon, 2013 .

Open-Shell Formulation of the Fragment Molecular Orbital Method.

Spencer R Pruitt, M. Gordon, K. Kitaura, 2010, Journal of chemical theory and computation.

Thermal decomposition of methanethiol and ethanethiol

M. Gordon, K. Baldridge, D. E. Johnson, 1987 .

An indo investigation of the structure and bonding in malondialdehyde and lithium malondialdehyde

M. Gordon, F. J. Marsh, B. G. Thomas, 1975 .

Cycloaddition isomerizations of adsorbed 1,3-cyclohexadiene on Si(100)-2x1 surface: first neighbor interactions.

M. Gordon, C. Choi, H. Lee, 2005, Journal of the American Chemical Society.

Theoretical investigation of small polyatomic ions observed in inductively coupled plasma mass spectrometry: H(x)CO+ and H(x)N2(+) (x = 1, 2, 3).

Timothy J. Dudley, M. Gordon, R. Houk, 2008, The journal of physical chemistry. A.

Modeling of the Transition From Active to Passive Oxidation of Si(100)

M. Gordon, Da‐Jiang Liu, C. Choi, 2000 .

Atomic and Electronic Structure of New Hollow-Based Symmetric Families of Silicon Nanoclusters

M. Gordon, L. Chernozatonskii, P. Sorokin, 2007 .

Competitive Etching and Oxidation of Vicinal Si(100) Surfaces

M. Gordon, Da‐Jiang Liu, C. Choi, 2004 .

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

M. Gordon, H. Tamura, 2003 .

Auxiliary basis sets for grid-free density functional theory

Mark S. Gordon, Kurt Raymond Glaesemann, M. Gordon, 2000 .

Evaluation of gradient corrections in grid-free density functional theory

M. Gordon, K. Glaesemann, 1999 .

A study of the isomers of C36 fullerene using single and multireference MP2 perturbation theory

M. Gordon, S. Ovchinnikov, P. Avramov, 2002 .

Adsorption and Diffusion of Gallium Adatoms on the Si(100)-2 × 1 Reconstructed Surface: A Multiconfiguration Self-Consistent Field Study Utilizing Molecular Surface Clusters

M. Gordon, Luke B Roskop, J. Evans, 2011 .

Reply to “Comment on ‘Monotonically decreasing size distributions for one-dimensional Ga rows on Si(100)’ ”

M. Gordon, J. Nogami, Deborah Zorn, 2006 .

Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method

Mark S. Gordon, Dmitri G. Fedorov, M. Gordon, 2013 .

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Zachary L Glick, Andrew C. Simmonett, Levi N. Naden, 2021, The Journal of chemical physics.

Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method.

Masha Sosonkina, Alexander Gaenko, Mark S Gordon, 2013, Journal of chemical theory and computation.

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters.

Mark S Gordon, Spencer R Pruitt, Michael A Collins, 2012, Physical chemistry chemical physics : PCCP.

Solvent induced shifts in the UV spectrum of amides.

M. Gordon, N. D. De Silva, S. Y. Willow, 2013, The journal of physical chemistry. A.

Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride

Mark S. Gordon, Jonathan D. Raff, Donald Dabdub, 2009, Proceedings of the National Academy of Sciences.

Shared-memory parallelization of a local correlation multi-reference CI program

Mark S. Gordon, Theresa L. Windus, Emily A. Carter, 2014, Comput. Phys. Commun..

Application of a semi‐empirical dispersion correction for modeling water clusters

Mark S. Gordon, Nuwan De Silva, Matthew A. Adreance, 2018, J. Comput. Chem..

Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods.

Mark S Gordon, Federico Zahariev, M. Gordon, 2016, The journal of physical chemistry. B.

Modeling systems with π-π interactions using the Hartree-Fock method with an empirical dispersion correction.

Mark S Gordon, M. Gordon, Justin A Conrad, 2015, The journal of physical chemistry. A.

Anharmonicity of weakly bound Li(+)-(H2)n (n = 1-3) complexes.

M. Gordon, B. Njegic, N. D. De Silva, 2012, The journal of physical chemistry. A.

Effective fragment potential study of the interaction of DNA bases.

Mark S Gordon, M. Gordon, L. Slipchenko, 2011, The journal of physical chemistry. A.

Anharmonicity of weakly bound M(+)-H2 complexes.

M. Gordon, B. Njegic, N. D. De Silva, 2011, The journal of physical chemistry. A.

Predicting accurate vibrational frequencies for highly anharmonic systems.

M. Gordon, B. Njegic, 2008, The Journal of chemical physics.

Breaking bonds with the left eigenstate completely renormalized coupled-cluster method.

P. Piecuch, Yingbin Ge, M. Gordon, 2007, The Journal of chemical physics.

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

Hui Li, Mark S. Gordon, Jan H. Jensen, 2006, J. Comput. Chem..

Performance and implementation of distributed data CPHF and SCF algorithms

Mark S. Gordon, Michael W. Schmidt, Theresa L. Windus, 2002, Proceedings. IEEE International Conference on Cluster Computing.

Parallel algorithm for SCF analytic Hessians. I. Small scale algorithm

Mark S. Gordon, Michael W. Schmidt, Theresa L. Windus, 1993 .

Enabling Large-Scale Correlated Electronic Structure Calculations: Scaling the RI-MP2 Method on Summit

Mark S. Gordon, Alistair P. Rendell, Melisa Alkan, 2021, SC21: International Conference for High Performance Computing, Networking, Storage and Analysis.

HEATN) High Energy Ionic Liquid System (Preprint) 5c. PROGRAM ELEMENT NUMBER

M. Gordon, J. Petrich, P. Carlson, 2011 .

Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm.

M. Gordon, Emilie B. Guidez, Tosaporn Sattasathuchana, 2021, The Journal of chemical physics.

Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

M. Gordon, Emilie B. Guidez, 2015, The journal of physical chemistry. A.

High-performance strategies for the recent MRSF-TDDFT in GAMESS.

Chong Ju Choi, Buu Q. Pham, Seunghoon Lee, 2023, The Journal of chemical physics.

Potential energy surfaces for polyatomic reaction dynamics

Mark S. Gordon, Donald G. Truhlar, Rozeanne Steckler, 1987 .

Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes

Mark S. Gordon, Wei Chen, M. Gordon, 1996 .

Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

Jan H. Jensen, M. Gordon, Hui Li, 2007 .

Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon.

Michael W. Schmidt, M. Gordon, K. Ruedenberg, 2019, The journal of physical chemistry. A.

Quantum Chemical Modeling of Propellant Degradation.

Jorge L Galvez Vallejo, Buu Q. Pham, Garrett M. Tow, 2023, The journal of physical chemistry. A.

A Hybrid Distributed/Shared Memory Model For the RI-MP2 Method in the Fragment Molecular Orbital Framework.

Mark S Gordon, Buu Q. Pham, Buu Q Pham, 2019, Journal of chemical theory and computation.

Fully Integrated Effective Fragment Molecular Orbital Method.

Mark S Gordon, Casper Steinmann, Spencer R Pruitt, 2013, Journal of chemical theory and computation.

Heats of Formation of Alkylsilanes

M. Gordon, R. Walsh, J. Boatz, 1989 .

Introducing LibXC into GAMESS (US)

M. Gordon, F. Zahariev, S. S. Leang, 2021, Mendeleev Communications.

Theoretical investigation of the dissociation of bridged disilyne

Michael W. Schmidt, M. Gordon, S. Koseki, 1992 .

An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor

Mark S. Gordon, Vladimir Mironov, Yuri Alexeev, 2017, SC17: International Conference for High Performance Computing, Networking, Storage and Analysis.

Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals.

Mark S Gordon, Sarom S. Leang, M. Gordon, 2013, The Journal of chemical physics.

Excited states and photochemistry of saturated molecules. extended basics calculations on the 1B1 (1T2) state of methane

M. Gordon, 1977 .

Perspective: Ab initio force field methods derived from quantum mechanics

Mark S. Gordon, Peng Xu, Colleen Bertoni, 2018 .

Faster Self-Consistent Field (SCF) Calculations on GPU Clusters.

Alistair P. Rendell, Jorge L Galvez-Vallejo, Giuseppe M. J. Barca, 2021, Journal of chemical theory and computation.

Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study.

Michael W. Schmidt, M. Gordon, J. Hasegawa, 2016, The journal of physical chemistry. A.

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

Hui Li, Mark S. Gordon, Takeshi Nagata, 2009, J. Comput. Chem..

Thermal decomposition processes for silanol

M. Gordon, L. A. Pederson, 1990 .

Insertion of silylene and dimethylsilylene into water

M. Gordon, Shujun. Su, 1993 .

Thermal Decomposition Processes for Silanol.

M. Gordon, L. A. Pederson, 1990 .

Theoretical studies of the metallacyclopropenes c-[MX2C2H2] (M = C, Si, Ge, Sn; X = H, F)

M. Gordon, J. Boatz, L. Sita, 1990 .

Theoretical studies of three-membered ring compounds Y2H4X (Y=C, Si; X=CH2, NH, O, SiH2, PH, S)

M. Gordon, J. Boatz, 1989 .

Theoretical Studies of the Metallacyclopropenes c-(MX2C2H2) (M: C, Si, Ge, Sn; X: H, F)

M. Gordon, J. Boatz, L. Sita, 1990 .

Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations.

M. Gordon, Hui Li, 2007, The Journal of chemical physics.

Effect of frequency scaling granularity on energy-saving strategies

Masha Sosonkina, Mark S. Gordon, Vaibhav Sundriyal, 2019, Int. J. High Perform. Comput. Appl..

Calculated Oscillator Strengths between Vibrational Levels of the Rotational and Trans-Bending Modes In the Ground and Lowest Excited States of Disilene

M. Gordon, S. Koseki, 1990 .

Gas-phase photolysis of 2,2-dimethylbutane, 2,2,3-trimethylbutane, 2,2,3-trimethyl-2-silabutane, and 2,2,3,3-tetramethyl-2-silabutane at 147 nm

M. Gordon, S. K. Tokach, R. Koob, 1982 .

The structure and bonding in group IV [1.1.1]Propellanes

M. Gordon, K. Nguyen, M. T. Carroll, 1991 .

Ring Strain in Cyclopropane, Cyclopropene, Silacyclopropane, and Silacyclopropene

M. Gordon, 1980 .

Nodal variational principle for excited states

M. Gordon, M. Levy, F. Zahariev, 2016, Physical Review A.

Wavefunctions and Chemical Bonding: Interpretation

M. Gordon, J. Jensen, 2002 .

Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 2. Hydrides of Groups 3 and 5

M. Gordon, D. Fedorov, H. Umeda, 2004 .

Symmetry in Spin-Orbit Coupling

M. Gordon, D. Fedorov, 2002 .

Ab initio study of molecular interactions in cellulose Iα.

Xiaolin Cheng, Mark S Gordon, Theresa L Windus, 2013, The journal of physical chemistry. B.

A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)

Mark S. Gordon, Kazuo Kitaura, Dmitri G. Fedorov, 2004, J. Comput. Chem..

Uncatalyzed Peptide Bond Formation In the Gas Phase

Mark S. Gordon, Kim K. Baldridge, Jan H. Jensen, 1992 .

Nanojets, electrospray, and ion field evaporation: molecular dynamics simulations and laboratory experiments.

Uzi Landman, U. Landman, D. Levandier, 2008, The journal of physical chemistry. A.

Relative Energies of Silaethylene and Methylsilylene

G. Scuseria, H. Schaefer, M. Gordon, 1988 .

COMPUTATIONAL MATERIALS CHEMISTRY: METHODS AND APPLICATIONS

L. Curtiss, M. Gordon, 2011 .

The Melting Temperature of Liquid Water with the Effective Fragment Potential.

M. Gordon, S. Xantheas, Kurt R. Brorsen, 2015, The journal of physical chemistry letters.

Can Orbitals Really Be Observed in Scanning Tunneling Microscopy Experiments?

Buu Q. Pham, M. Gordon, 2017, The journal of physical chemistry. A.

A New Twist on Pseudorotation

Mark S. Gordon, Theresa L. Windus, Larry P. Davis, 1991 .

Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi.

Mark S Gordon, Sarom S Leang, Alistair P Rendell, 2014, Journal of chemical theory and computation.

Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution†

M. Gordon, Daisuke Kina, A. Nakayama, 2009 .

Interfacing Electronic Structure Theory with Dynamics

Mark S. Gordon, Tetsuya Taketsugu, Galina M. Chaban, 1996 .

Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface.

Michael W. Schmidt, Mark S Gordon, Christine M Aikens, 2006, The Journal of chemical physics.

Ab initio vibrational state calculations with a quartic force field: Applications to H 2 CO, C 2 H 4 ,C H 3 OH, CH 3 CCH, and C 6 H 6

Michael W. Schmidt, M. Gordon, K. Hirao, 2004 .

Derivation and Implementation of the Gradient of the R(-7) Dispersion Interaction in the Effective Fragment Potential Method.

M. Gordon, Emilie B. Guidez, Peng Xu, 2016, The journal of physical chemistry. A.

Ab Initio Potential Energy Surface by Modified Shepard Interpolation: Application to the CH3+H2→CH4+H Reaction

Mark S. Gordon, Kimihiko Hirao, Tetsuya Taketsugu, 1998 .

Density Functional Study of the Adsorption of Propene on Silver Clusters, Agqm (m=1–5; q=0, +1)

M. Gordon, H. Metiu, S. Chrétien, 2004 .

Reply to a comment: oxygen adsorption on Au clusters by W.T. Wallace, A.J. Leavitt, and R.J. Whetten

G. Mills, M. Gordon, H. Metiu, 2003 .

The binding of the noble metal cations Au+ and Ag+ to propene

M. Gordon, H. Metiu, R. M. Olson, 2005 .

Density functional study of the adsorption of propene on mixed gold-silver clusters, AunAgm: Propensity rules for binding

M. Gordon, H. Metiu, S. Chrétien, 2004 .

Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation.

Spencer R Pruitt, M. Gordon, Justin A Conrad, 2018, The journal of physical chemistry. A.

Cation−Cation π−π Stacking in Small Ionic Clusters of 1,2,4-Triazolium

M. Gordon, Hui Li, J. Boatz, 2008 .

Model space diabatization for quantum photochemistry.

Michael W. Schmidt, Shaohong L Li, M. Gordon, 2015, The Journal of chemical physics.

Correlation balance in basis sets for electronic structure calculations

M. Gordon, D. Truhlar, 1987 .

An Ab Initio Study of Potential Energy Surfaces for N8 Isomers

Michael W. Schmidt, M. Gordon, G. Chung, 2000 .

Potential triplet silylenes

Michael W. Schmidt, M. Gordon, 1986 .

Polyatomic ions in inductively coupled plasma–mass spectrometry: Part II: Origins of N2H+ and HxCO+ ions using experimental measurements combined with calculated energies and structures

Timothy J. Dudley, M. Gordon, R. Houk, 2009 .

Localized charge distributions. The internal rotation barrier in borazane

M. Gordon, W. England, 1972 .

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

Mark S. Gordon, Theresa L. Windus, Federico Zahariev, 2017, J. Chem. Inf. Model..

Localized Charge Distributions. I. General Theory, Energy Partitioning, and the Internal Rotation Barrier in Ethane

M. Gordon, W. England, 1971 .

The R(-7) Dispersion Interaction in the General Effective Fragment Potential Method.

M. Gordon, F. Zahariev, Peng Xu, 2014, Journal of chemical theory and computation.

Excited states and photochemistry of saturated molecules. Methylene fluoride

M. Gordon, 1976 .

Localized charge distributions

M. Gordon, K. Ruedenberg, W. England, 1974 .

Observability of cubic octaphosphorus

Michael W. Schmidt, M. Gordon, 1985 .

On the Observability of Cubic P8.

M. Gordon, M. W. Schmidt, 1986 .

Localized Charge Distributions. V. Internal Rotation Barriers in Methylamine, Methyl Alcohol, Propene, and Acetaldehyde

M. Gordon, L. England, 1973 .

Localized Charge Distributions. II. An Interpretation of the Barriers to Internal Rotation in H2O2

M. Gordon, W. England, 1972 .

Localized Charge Distributions. III. Transferability and Trends of Carbon-Hydrogen Moments and Energies in Acyclic Hydrocarbons

M. Gordon, W. England, 1972 .

Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose.

Mark S Gordon, Theresa L Windus, Monica H Lamm, 2013, The Journal of chemical physics.

π-Bond Strengths in HP=PH, H2P=P, HP=NH, and HN=NH

Michael W. Schmidt, M. Gordon, 1986 .

On the formation of "hypercoordinated" uranyl complexes.

M. Gordon, T. Windus, W. D. de Jong, 2011, Inorganic chemistry.

Molecular and Electronic Structures of TiH3X Compounds

M. Gordon, T. Kudo, 1995 .

The Conformational Potential Energy Surface of Glycine: A Theoretical Study.

M. Gordon, J. Jensen, 1992 .

Integrating Performance Tools with Large-Scale Scientific Software

Masha Sosonkina, Mark S. Gordon, Fang Peng, 2007, 2007 IEEE International Parallel and Distributed Processing Symposium.

New parallel optimal‐parameter fast multipole method (OPFMM)

Mark S. Gordon, Klaus Ruedenberg, Cheol Ho Choi, 2001, J. Comput. Chem..

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 .

Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 1. Thermodynamics.

R. Fox, Yingbin Ge, M. Gordon, 2007, Journal of Physical Chemistry A.

Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules.

M. Gordon, C. Aikens, 2005, The journal of physical chemistry. A.

High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm.

Alistair P. Rendell, Mark S Gordon, Giuseppe M J Barca, 2020, Journal of chemical theory and computation.

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.

MacMolPlt: a graphical user interface for GAMESS.

Brett M. Bode, M. Gordon, B. Bode, 1998, Journal of molecular graphics & modelling.

Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties.

M. Gordon, B. Njegic, 2006, The Journal of chemical physics.

A parallel distributed data CPHF algorithm for analytic Hessians

Mark S. Gordon, Michael W. Schmidt, Theresa L. Windus, 2007, J. Comput. Chem..

Dynamic algorithm selection in parallel GAMESS calculations

Nurzhan Ustemirov, Masha Sosonkina, Mark S. Gordon, 2006, 2006 International Conference on Parallel Processing Workshops (ICPPW'06).

The distributed data SCF

Mark S. Gordon, Yuri Alexeev, Ricky A. Kendall, 2002 .

Electron Localization in Solid‐State Structures of the Elements: the Diamond Structure

Andreas Savin, Hans Georg von Schnering, Ove Jepsen, 1992 .

Ab initio studies of H2PXYH molecules (X, Y = O, S)

M. Gordon, J. Boatz, 1986 .

An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method With ab initio Electronic Structure Theory.

M. Gordon, Tosaporn Sattasathuchana, Peng Xu, 2019, The journal of physical chemistry. A.

Direct Gas-Phase Kinetic Studies of Silylene Addition Reactions: SiH2 + C3H6, SiH2 + i-C4H8, and SiMe2 + C2H4. The Effects of Methyl Substitution on Strain Energies in Siliranes

M. Gordon, R. Walsh, N. Al-Rubaiey, 1998 .

Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling.

Spencer R Pruitt, M. Gordon, Kurt R. Brorsen, 2014, The journal of physical chemistry. B.

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure.

Edward F. Valeev, M. Gordon, T. Windus, 2014, Journal of chemical theory and computation.

Applications of Parallel GAMESS

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1995 .

Multipole Moments in the Effective Fragment Potential Method.

M. Gordon, L. Slipchenko, A. Misquitta, 2017, The journal of physical chemistry. A.

The conformational potential energy surface of glycine : a theoretical study

M. Gordon, J. Jensen, 1991 .

New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock.

Mark S. Gordon, Andrey Asadchev, M. Gordon, 2012, Journal of chemical theory and computation.

Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments.

M. Gordon, J. Pople, 1967, Journal of the American Chemical Society.

The Distributed Data Interface in GAMESS

Mark S. Gordon, Michael W. Schmidt, Brett M. Bode, 2000 .

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

M. Gordon, H. Tamura, 2003 .

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

Michael W. Schmidt, M. Gordon, J. Herbert, 2010, The journal of physical chemistry. A.

The Hartree-Fock dissociation of F2

M. Gordon, D. Truhlar, 1987 .

Anharmonicity of weakly bound Li(+)-(H2)n (n = 1-3) complexes.

M. Gordon, B. Njegic, N. D. De Silva, 2012, The journal of physical chemistry. A.

DYNAMIC REACTION PATH ANALYSIS BASED ON AN INTRINSIC REACTION COORDINATE

Mark S. Gordon, Tetsuya Taketsugu, M. Gordon, 1995 .

Dynamic Reaction Path Study of SiH4 + H- → SiH5- and the Berry Pseudorotation Mechanism

M. Gordon, T. Taketsugu, 1995 .

Predicted Enthalpies of Formation for Methyl-Substituted Disilanes

M. Gordon, J. Boatz, 1990 .

Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method.

M. Gordon, Peng Xu, 2013, The Journal of chemical physics.

Gradients of the polarization energy in the effective fragment potential method.

M. Gordon, Hui Li, Heather Netzloff, 2006, The Journal of chemical physics.

Charge transfer interaction in the effective fragment potential method.

M. Gordon, J. Jensen, Hui Li, 2006, The Journal of chemical physics.

A natural orbital diagnostic for multiconfigurational character in correlated wave functions

Michael W. Schmidt, W. J. Stevens, M. Gordon, 1999 .

Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride

M. Gordon, D. Dabdub, B. Finlayson‐Pitts, 2009, Proceedings of the National Academy of Sciences.

Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules: The 1 2A′–2 2A′ Conical Intersections in BH2

M. Gordon, D. Yarkony, V. Glezakou, 1998 .

Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-).

M. Gordon, Peng Xu, 2014, The journal of physical chemistry. A.

Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method.

M. Gordon, L. Slipchenko, P. Arora, 2010, The journal of physical chemistry. A.

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method.

M. Gordon, K. Ruedenberg, L. Bytautas, 2007, The Journal of chemical physics.

Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method.

P. Piecuch, Yingbin Ge, M. Gordon, 2008, The journal of physical chemistry. A.

Intermolecular Self-Interactions of the Titanium Tetrahalides TiX4 (X ) F, Cl, Br)

M. Gordon, S. Webb, 1999 .

Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies.

Spencer R Pruitt, M. Gordon, M. A. Collins, 2009, The journal of physical chemistry. A.

Hypericin and Its Perylene Quinone Analogs: Probing Structure, Dynamics, and Interactions with the Environment

M. Gordon, Y. Alexeev, J. Petrich, 2005 .

Potential Energy Surfaces and Dynamics of High Energy Species 6

M. Gordon, 2015 .