Chemical reaction rate coefficients from ring polymer molecular dynamics: Theory and practical applications
This Feature Article presents an overview of the current status of ring polymer molecular
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …
[HTML][HTML] Kinetic isotope effects and how to describe them
We review several methods for computing kinetic isotope effects in chemical reactions
including semiclassical and quantum instanton theory. These methods describe both the …
including semiclassical and quantum instanton theory. These methods describe both the …
[HTML][HTML] Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH+ CH4→ H2O+ CH3 reaction
A globally accurate full-dimensional potential energy surface (PES) for the OH+ CH 4→ H 2
O+ CH 3 reaction is developed using the permutation invariant polynomial-neural network …
O+ CH 3 reaction is developed using the permutation invariant polynomial-neural network …
[HTML][HTML] Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH+ …
The kinetic isotope effect (KIE) of the seven-atom reactions OH+ CH 4→ CH 3+ H 2 O and
OH+ CD 4→ CD 3+ HDO over the temperature range 200–1000 K is investigated using ring …
OH+ CD 4→ CD 3+ HDO over the temperature range 200–1000 K is investigated using ring …
Deformed transition‐state theory: Deviation from A rrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime
A formulation is presented for the application of tools from quantum chemistry and transition‐
state theory to phenomenologically cover cases where reaction rates deviate from Arrhenius …
state theory to phenomenologically cover cases where reaction rates deviate from Arrhenius …
New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH4
The accurate and efficient calculation of the rate coefficients of chemical reactions is a key
issue in the research of chemical dynamics. In this work, by applying the dimension-free …
issue in the research of chemical dynamics. In this work, by applying the dimension-free …
Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction
YV Suleimanov, J Espinosa-Garcia - The Journal of Physical …, 2016 - ACS Publications
Thermal rate constants and several kinetic isotope effects were evaluated for the OH+ CH4
hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular …
hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular …
QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surface
In the present work, we have developed a new analytical potential energy surface fitted to ab
initio data for the seven atoms OH+ CH 4→ H 2 O+ CH 3 hydrogen abstraction reaction and …
initio data for the seven atoms OH+ CH 4→ H 2 O+ CH 3 hydrogen abstraction reaction and …
Effects of reactant rotation on the dynamics of the OH+ CH4→ H2O+ CH3 reaction: A six-dimensional study
The dynamics of the hydrogen abstraction reaction between methane and hydroxyl radical is
investigated using an initial state selected time-dependent wave packet method within a six …
investigated using an initial state selected time-dependent wave packet method within a six …
Comprehensive comparison of chemical kinetics mechanisms for syngas/biogas mixtures
The performance of the most commonly used chemical kinetics mechanisms is compared
against a large set of experimental data, accumulated for syngas mixtures diluted with other …
against a large set of experimental data, accumulated for syngas mixtures diluted with other …