Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Direct simulation of proton-coupled electron transfer across multiple regimes

(2013) Joshua S. Kretchmer et al.   JOURNAL OF CHEMICAL PHYSICS

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

(2013) Yongle Li et al.   JOURNAL OF CHEMICAL PHYSICS

A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction

(2013) Yury V. Suleimanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

(2012) Yu.V. Suleimanov et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantum instanton calculation of rate constant for CH4 + OH → CH3 + H2O reaction: Torsional anharmonicity and kinetic isotope effect

(2012) Wenji Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H

(2012) Ricardo Pérez de Tudela et al.   Journal of Physical Chemistry Letters

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects

(2012) Yongle Li et al.   Journal of Physical Chemistry Letters

Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods

(2011) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3

(2011) Yury V. Suleimanov et al.   JOURNAL OF CHEMICAL PHYSICS

Statistical Theory for the Kinetics and Dynamics of Roaming Reactions

(2011) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics and dissipation in enzyme catalysis

(2011) N. Boekelheide et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

(2009) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Bimolecular reaction rates from ring polymer molecular dynamics

(2009) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS