Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
Global dynamics and transition state theories: comparative study of reaction rate constants for gas‐phase chemical reactions
In this review article, we present a systematic comparison of the theoretical rate constants for
a range of bimolecular reactions that are calculated by using three different classes of …
a range of bimolecular reactions that are calculated by using three different classes of …
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
Bimolecular reaction rates from ring polymer molecular dynamics: Application to H+ CH4→ H2+ CH3
YV Suleimanov, R Collepardo-Guevara… - The Journal of …, 2011 - pubs.aip.org
In a recent paper, we have developed an efficient implementation of the ring polymer
molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in …
molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in …
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4 Reaction Rate
Thermal rate constants are calculated for the H+ CH4→ CH3+ H2 reaction employing the
potential energy surface of Espinosa-García (Espinosa-García, JJ Chem. Phys. 2002, 116 …
potential energy surface of Espinosa-García (Espinosa-García, JJ Chem. Phys. 2002, 116 …
Ab initio calculations for hydrocarbons: enthalpy of formation, transition state geometry, and activation energy for radical reactions
A quantum chemical investigation is presented for the determination of accurate kinetic and
thermodynamic parameters for hydrocarbon radical reactions. First, standard enthalpies of …
thermodynamic parameters for hydrocarbon radical reactions. First, standard enthalpies of …
Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons
AG Vandeputte, MK Sabbe, MF Reyniers… - The Journal of …, 2007 - ACS Publications
Thermochemical and kinetic data were calculated at four cost-effective levels of theory for a
set consisting of five hydrogen abstraction reactions between hydrocarbons for which …
set consisting of five hydrogen abstraction reactions between hydrocarbons for which …
[HTML][HTML] A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H+ CH4 system
We report a permutationally invariant global potential energy surface (PES) for the H+ CH 4
system based on∼ 63 000 data points calculated at a high ab initio level (UCCSD (T) …
system based on∼ 63 000 data points calculated at a high ab initio level (UCCSD (T) …
Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H+ CH4→ H2+ CH3 reaction on a neural network …
Initial state-selected reaction probabilities of the H+ CH 4→ H 2+ CH 3 reaction are
calculated in full and reduced dimensionality on a recent neural network potential [X. Xu, J …
calculated in full and reduced dimensionality on a recent neural network potential [X. Xu, J …
Rate coefficients and kinetic isotope effects of the X+ CH4→ CH3+ HX (X= H, D, Mu) reactions from ring polymer molecular dynamics
The thermal rate coefficients and kinetic isotope effects have been calculated using ring
polymer molecular dynamics (RPMD) for the prototypical reactions between methane and …
polymer molecular dynamics (RPMD) for the prototypical reactions between methane and …