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Rethinking the SN2 reaction

Science (American Association for the Advancement of Science), 2016-04, Vol.352 (6281), p.32-33

2016

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Perspective: chemical dynamics simulations of non-statistical reaction dynamics

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2017-04, Vol.375 (2092), p.20160204-20160204

2017

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Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (11), p.2236-2253

2009

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Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

Accounts of chemical research, 2014-10, Vol.47 (10), p.2960-2969

2014

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Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme

The Journal of chemical physics, 2013-02, Vol.138 (5), p.054116-054116

2013

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Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-01, Vol.120 (3), p.372-378

2016

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Imaging dynamic fingerprints of competing E2 and SN2 reactions

Nature communications, 2017-06, Vol.8 (1), p.25-25, Article 25

2017

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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Computer physics communications, 2014-03, Vol.185 (3), p.1074-1080

2014

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Electronic Structure Theory Study of the F− + CH3I → FCH3 + I− Potential Energy Surface

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (36), p.9635-9643

2010

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Competing E2 and SN2 Mechanisms for the F– + CH3CH2I Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (5), p.1078-1085

2017

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Indirect Dynamics in a Highly Exoergic Substitution Reaction

Journal of the American Chemical Society, 2013-03, Vol.135 (11), p.4250-4259

2013

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Classical trajectory simulations of post-transition state dynamics

International reviews in physical chemistry, 2008-07, Vol.27 (3), p.361-403

2008

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Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2017-04, Vol.375 (2092), p.20170035-20170035

2017

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F− + CH3I → FCH3 + I− Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex

The journal of physical chemistry letters, 2010-09, Vol.1 (18), p.2747-2752

2010

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Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

Journal of the American Chemical Society, 2013-12, Vol.135 (49), p.18252-18255

2013

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The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface

Journal of the American Chemical Society, 2011-06, Vol.133 (21), p.8335-8343

2011

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Chemical dynamics simulations of X- + CH3Y → XCH3 + Y- gas-phase S(N)2 nucleophilic substitution reactions. Nonstatistical dynamics and nontraditional reaction mechanisms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (12), p.3061-3080

2012

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Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (43), p.8907-8917

2020

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Direct Chemical Dynamics Simulations

Journal of the American Chemical Society, 2017-03, Vol.139 (10), p.3570-3590

2017

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A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

Journal of the American Chemical Society, 2007-08, Vol.129 (32), p.9976-9985

2007

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Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis

Journal of chemical theory and computation, 2012-04, Vol.8 (4), p.1212-1222

2012

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Direct dynamics simulation of the thermal O( 3 P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching

Journal of physical organic chemistry, 2023-12, Vol.36 (12)

2023

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How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation

Journal of the American Chemical Society, 2018-09, Vol.140 (35), p.10995-11005

2018

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Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

Journal of the American Society for Mass Spectrometry, 2021-01, Vol.32 (1), p.169-179

2021

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Direct Dynamics Simulations of the 3 CH 2 + 3 O 2 Reaction at High Temperature

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-01, Vol.125 (2), p.621-627

2021

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Rethinking the SN2 reaction

Perspective: chemical dynamics simulations of non-statistical reaction dynamics

Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics

Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme

Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly

Imaging dynamic fingerprints of competing E2 and SN2 reactions

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Electronic Structure Theory Study of the F− + CH3I → FCH3 + I− Potential Energy Surface

Competing E2 and SN2 Mechanisms for the F– + CH3CH2I Reaction

Indirect Dynamics in a Highly Exoergic Substitution Reaction

Classical trajectory simulations of post-transition state dynamics

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

F− + CH3I → FCH3 + I− Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex

Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface

Chemical dynamics simulations of X- + CH3Y → XCH3 + Y- gas-phase S(N)2 nucleophilic substitution reactions. Nonstatistical dynamics and nontraditional reaction mechanisms

Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation

Direct Chemical Dynamics Simulations

A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis

Direct dynamics simulation of the thermal O( 3 P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching

How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

Direct Dynamics Simulations of the 3 CH 2 + 3 O 2 Reaction at High Temperature

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