Ab initio molecular dynamics of pipe diffusion in fcc Ni beyond transition state theory

Acta Materialia ◽

10.1016/j.actamat.2021.117357 ◽

2021 ◽

pp. 117357

Author(s):

Luke J. Wirth ◽

Christopher Woodward ◽

Amir A. Farajian

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Ab Initio Molecular Dynamics ◽

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Combined nonadiabatic transition-state theory and ab initio molecular dynamics study on selectivity of the α and β bond fissions in photodissociation of bromoacetyl chloride

The Journal of Chemical Physics ◽

10.1063/1.2371044 ◽

2006 ◽

Vol 125 (18) ◽

pp. 184305 ◽

Author(s):

Feng Zhang ◽

Wan-Jian Ding ◽

Wei-Hai Fang

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Ab Initio Molecular Dynamics ◽

Nonadiabatic Transition

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Ab Initio, Transition State Theory, and Kinetic Modeling Study of the HO2-Assisted Keto–Enol Tautomerism Propen-2-ol + HO2 ⇔ Acetone + HO2 under Combustion, Atmospheric, and Interstellar Conditions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b10369 ◽

2018 ◽

Vol 122 (51) ◽

pp. 9792-9805 ◽

Author(s):

M. Monge-Palacios ◽

E. Grajales-González ◽

S. Mani Sarathy

Keyword(s):

Transition State ◽

Ab Initio ◽

Kinetic Modeling ◽

Transition State Theory ◽

State Theory ◽

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Recombination of methyl radicals: ab initio potential and transition-state theory calculations

The Journal of Physical Chemistry ◽

10.1021/j100349a018 ◽

1989 ◽

Vol 93 (12) ◽

pp. 4772-4779 ◽

Author(s):

Katherine Valenta Darvesh ◽

Russell J. Boyd ◽

Philip D. Pacey

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Methyl Radicals

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A Brand New Reactive Potential RPMD Based on Transition State Theory Developed for Molecular Dynamics on Chemical Reaction

International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) ◽

10.1201/9780429081385-145 ◽

2019 ◽

pp. 589-591

Author(s):

Kailiang Yin ◽

Duanjun Xu ◽

Chenglung Chen

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Chemical Reaction ◽

Transition State Theory ◽

State Theory ◽

Reactive Potential

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An alternative derivation of ring-polymer molecular dynamics transition-state theory

The Journal of Chemical Physics ◽

10.1063/1.4947589 ◽

2016 ◽

Vol 144 (17) ◽

pp. 174107 ◽

Author(s):

Timothy J. H. Hele ◽

Stuart C. Althorpe

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Alternative Derivation ◽

Ring Polymer ◽

Ring Polymer Molecular Dynamics

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Molecular-dynamics study of self-diffusion in Na: Validity of transition-state theory

Physical Review B ◽

10.1103/physrevb.56.7771 ◽

1997 ◽

Vol 56 (13) ◽

pp. 7771-7774 ◽

Author(s):

V. Schott ◽

M. Fähnle ◽

A. Seeger

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

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Molecular Dynamics and Transition State Theory: The Simulation of Infrequent Events

ACS Symposium Series - Algorithms for Chemical Computations ◽

10.1021/bk-1977-0046.ch004 ◽

1977 ◽

pp. 63-97 ◽

Author(s):

CHARLES H. BENNETT

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Transition State Theory ◽

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Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b06628 ◽

2019 ◽

Vol 123 (42) ◽

pp. 9019-9052 ◽

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

High Pressure ◽

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Energy Surfaces

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Comparison of transition state theory rate constants for internal conformational motion with those obtained from molecular dynamics simulations

Polymer ◽

10.1016/s1089-3156(00)00027-1 ◽

2002 ◽

Vol 43 (2) ◽

pp. 615-620

Author(s):

B.C. Hathorn ◽

B.G. Sumpter ◽

D.W. Noid

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Molecular Dynamics Simulations ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Conformational Motion ◽

Dynamics Simulations

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A theoretical ab initio and Monte Carlo simulation study of the pyridine+CCl2 reaction kinetics in the gas phase and in carbon tetrachloride solution using canonical flexible transition state theory

Physical Chemistry Chemical Physics ◽

10.1039/a808723g ◽

1999 ◽

Vol 1 (6) ◽

pp. 1031-1036 ◽

Author(s):

Josefredo R. Pliego, Jr. ◽

Wagner B. De Almeida

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Carbon Tetrachloride ◽

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Simulation Study ◽

Transition State Theory ◽

State Theory ◽

Monte Carlo Simulation Study

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