MIT

Biblio Author: Hua Guo

2014
2014

Ring Polymer Molecular Dynamics: Rate Coefficient Calculations for Energetically Symmetric (Near Thermoneutral) Insertion Reactions X+ H2 = XH + H (X=C(1D),S(1D))

Journal of Chemical Physics

141

3
2013
2013

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

Journal of Chemical Physics

138
2013
2013

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

J. Chem. Phys.

138

221103
2014
2014

Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 –> HCl + CH3 from Ring Polymer Molecular Dynamics

Journal of Physical Chemistry A

118

1989-1996
2013
2013

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

Journal of Physical Chemistry Letters

4

48