Combining Molecular Dynamics Simulations and Transition State Theory to Evaluate the Sorption Rate Constants for Decanol at the Surface of Water

Langmuir ◽

10.1021/la0106891 ◽

2001 ◽

Vol 17 (26) ◽

pp. 8434-8443 ◽

Author(s):

Jason Y. Shin ◽

Nicholas L. Abbott

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Molecular Dynamics Simulations ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Sorption Rate ◽

Dynamics Simulations

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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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Corrigendum to “Ion transfer across liquid–liquid interfaces from transition-state theory and stochastic molecular dynamics simulations” [JEC 590(2) (2006) 138–144]

Journal of Electroanalytical Chemistry ◽

10.1016/j.jelechem.2006.10.001 ◽

2007 ◽

Vol 599 (2) ◽

pp. 376

Author(s):

Stefan Frank ◽

Wolfgang Schmickler

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Molecular Dynamics Simulations ◽

Transition State Theory ◽

State Theory ◽

Ion Transfer ◽

Liquid Interfaces ◽

Dynamics Simulations

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Ion transfer across liquid∣liquid interfaces from transition-state theory and stochastic molecular dynamics simulations

Journal of Electroanalytical Chemistry ◽

10.1016/j.jelechem.2006.02.032 ◽

2006 ◽

Vol 590 (2) ◽

pp. 138-144 ◽

Author(s):

Stefan Frank ◽

Wolfgang Schmickler

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Molecular Dynamics Simulations ◽

Transition State Theory ◽

State Theory ◽

Ion Transfer ◽

Liquid Interfaces ◽

Dynamics Simulations

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Simplified Protocol for the Calculation of Multiconformer Transition State Theory Rate Constants Applied to Tropospheric OH-Initiated Oxidation Reactions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c00683 ◽

2021 ◽

Author(s):

Luís P. Viegas

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Oxidation Reactions

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ChemInform Abstract: Variational Transition State Theory Methods for Calculating Reaction Rate Constants in Gas and Condensed Phases

10.1002/chin.200021292 ◽

2010 ◽

Vol 31 (21) ◽

pp. no-no

Author(s):

Bruce C. Garrett

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Condensed Phases ◽

Variational Transition State Theory ◽

Reaction Rate Constants ◽

Variational Transition State

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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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Particle-Velocity Dependent Rate Constants from Transition-State Theory

10.1063/1.1780267 ◽

2004 ◽

Author(s):

S. M. Valone

Keyword(s):

Transition State ◽

Particle Velocity ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

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Rate constants for the reactions CN(ν=0), CN(ν=1)+H2, D2→HCN, DCN+H, D between 295 and 768 K, and comparisons with transition state theory calculations

Chemical Physics Letters ◽

10.1016/0009-2614(88)80384-1 ◽

1988 ◽

Vol 149 (5-6) ◽

pp. 565-571 ◽

Author(s):

Ian R. Sims ◽

Ian W.M. Smith

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

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Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2→HCl + Cl

Journal of the American Chemical Society ◽

10.1021/ja00438a001 ◽

1976 ◽

Vol 98 (22) ◽

pp. 6771-6783 ◽

Author(s):

Donald G. Truhlar ◽

Jean A. Merrick ◽

James W. Duff

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Trajectory Calculations

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Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Cytidine Deaminase: From Stabilization of Transition State Analogues to Catalytic Mechanisms

The Journal of Physical Chemistry B ◽

10.1021/jp037529d ◽

2004 ◽

Vol 108 (7) ◽

pp. 2477-2483 ◽

Author(s):

Qin Xu ◽

Hong Guo

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Molecular Dynamics Simulations ◽

Cytidine Deaminase ◽

Quantum Mechanical ◽

Transition State Analogues ◽

Catalytic Mechanisms ◽

Dynamics Simulations

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