scholarly journals Erratum: Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3 [J. Chem. Phys. 93, 1761 (1990)]

1992 ◽  
Vol 97 (11) ◽  
pp. 8820-8820 ◽  
Author(s):  
Thanh N. Truong ◽  
Donald G. Truhlar
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Transition State Theory ◽  
Reaction Rate ◽  
Chem Phys ◽  
State Theory

scholarly journals Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

2015 ◽  
Vol 229 (5) ◽  
Author(s):  
Daniel Nurkowski ◽  
Stephen J. Klippenstein ◽  
Yuri Georgievskii ◽  
Marco Verdicchio ◽  
Ahren W. Jasper ◽  
...  
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Master Equation ◽  
Rate Constants ◽  
Transition State Theory ◽  
Reaction Rate ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Reaction Rate Constants ◽  
Variational Transition State

AbstractIn this paper we use variable reaction coordinate variational transition state theory (VRC-TST) to calculate the reaction rate constants for the two reactions, R1: (OH)

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

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

scholarly journals The Limitation of the Combination of Transition State Theory and Thermodynamics for the Reactions of Proteins and Nucleic Acids

Biomolecules ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 28
Author(s):  
Nobuo Shimamoto
Keyword(s):  
Nucleic Acids ◽  
Transition State ◽  
Stationary State ◽  
Transition State Theory ◽  
Reaction Rate ◽  
State Theory

When a reaction is accompanied by a change with the speed close to or slower than the reaction rate, a circulating reaction flow can exist among the reaction states in the macroscopic stationary state. If the accompanying change were at equilibrium in the timescale of the relevant reaction, the transition-state theory would hold to eliminate the flow.

scholarly journals Simulations of long time scale dynamics using the dimer method

2001 ◽  
Vol 677 ◽  
Author(s):  
Graeme Henkelman ◽  
Hannes Jónsson
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Transition State ◽  
Time Scale ◽  
Transition State Theory ◽  
Kinetic Monte Carlo ◽  
Chem Phys ◽  
State Theory ◽  
Kinetic Monte Carlo Method ◽  
Long Time

We have carried out long time scale simulations where the “dimer method” [G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999)] is used to find the mechanism and estimate the rate of transitions within harmonic transition state theory and time is evolved by using the kinetic Monte Carlo method. Unlike traditional applications of kinetic Monte Carlo, the atoms are not assigned to lattice sites and a list of all possible transitions does not need to be specified beforehand. Rather, the relevant transitions are found on the y during the simulation. An application to the diffusion and island formation of Al adatoms on an Al(100) surface is presented.

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