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Variational transition state theory: theoretical framework and recent developments

Chemical Society reviews, 2017-01, Vol.46 (24), p.7548-7596

2017

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Valence bond theory for chemical dynamics

Journal of computational chemistry, 2007-01, Vol.28 (1), p.73-86

Truhlar, Donald G.

2007

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

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2014-03, Vol.372 (2011), p.20120476-20120476

2014

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

The journal of physical chemistry letters, 2011-11, Vol.2 (21), p.2810-2817

2011

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

Physical chemistry chemical physics : PCCP, 2012-10, Vol.14 (38), p.13171-13174

2012

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Self-Interaction Error in Density Functional Theory: An Appraisal

The journal of physical chemistry letters, 2018-05, Vol.9 (9), p.2353-2358

2018

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Perspective: Kohn-Sham density functional theory descending a staircase

The Journal of chemical physics, 2016-10, Vol.145 (13), p.130901-130901

2016

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

The Journal of chemical physics, 2006-11, Vol.125 (19), p.194101-194101-18

2006

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Revised M06 density functional for main-group and transition-metal chemistry

Proceedings of the National Academy of Sciences - PNAS, 2018-10, Vol.115 (41), p.10257-10262

2018

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

Journal of chemical theory and computation, 2008-11, Vol.4 (11), p.1849-1868

2008

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Density functional theory for transition metals and transition metal chemistry

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (46), p.10757-10816

2009

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

Nature communications, 2019-05, Vol.10 (1), p.2003-2003, Article 2003

2019

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Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4416-4428

2020

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Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

Physical chemistry chemical physics : PCCP, 2012-08, Vol.14 (32), p.11363-1137

2012

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Transition state theory for enzyme kinetics

Archives of biochemistry and biophysics, 2015-09, Vol.582, p.10-17

Truhlar, Donald G.

2015

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

Proceedings of the National Academy of Sciences - PNAS, 2017-08, Vol.114 (32), p.8487-8492

2017

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Computational electrochemistry: prediction of liquid-phase reduction potentials

Physical chemistry chemical physics : PCCP, 2014-08, Vol.16 (29), p.15068-15106

2014

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Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

The Journal of chemical physics, 2012-12, Vol.137 (24), p.244104-244104

2012

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Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

Journal of chemical theory and computation, 2010-09, Vol.6 (9), p.2872-2887

2010

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How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-02, Vol.112 (6), p.1095-1099

2008

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Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

The journal of physical chemistry. B, 2011-12, Vol.115 (49), p.14556-14562

2011

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

Journal of chemical theory and computation, 2011-03, Vol.7 (3), p.669-676

2011

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

Chemical reviews, 2015-06, Vol.115 (12), p.6051-6111

2015

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Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.10-18

2011

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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

The journal of physical chemistry. B, 2009-05, Vol.113 (18), p.6378-6396

2009

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Variational transition state theory: theoretical framework and recent developments

Valence bond theory for chemical dynamics

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

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

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

Self-Interaction Error in Density Functional Theory: An Appraisal

Perspective: Kohn-Sham density functional theory descending a staircase

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

Revised M06 density functional for main-group and transition-metal chemistry

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

Density functional theory for transition metals and transition metal chemistry

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

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

Transition state theory for enzyme kinetics

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

Computational electrochemistry: prediction of liquid-phase reduction potentials

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

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

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

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

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

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