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

Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0)

(2013) Shu Liu 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

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials

(2012) Ralph Welsch et al.   JOURNAL OF CHEMICAL PHYSICS

An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reaction

(2012) Rui Liu 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

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

(2011) Donald G. Fleming et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction

(2011) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of reagent vibrational excitation on the dynamics of the H + CHD3 → H2 + CD3 reaction: A seven-dimensional time-dependent wave packet study

(2011) Yong Zhou 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

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept

(2011) Uwe Manthe   MOLECULAR PHYSICS

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

(2011) D. G. Fleming et al.   SCIENCE

A practical implementation of semi-classical transition state theory for polyatomics

(2010) Thanh Lam Nguyen et al.   CHEMICAL PHYSICS LETTERS

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4→H2+CH3

(2010) Gerd Schiffel et al.   JOURNAL OF CHEMICAL PHYSICS

A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction studied in full dimensionality

(2010) Gerd Schiffel et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates

(2010) Gerd Schiffel et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†

(2010) Gerd Schiffel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction

(2010) W. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics

(2009) J. Espinosa-García et al.   JOURNAL OF CHEMICAL PHYSICS

An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4

(2009) Simon T. Banks et al.   JOURNAL OF CHEMICAL PHYSICS

The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations

(2009) Jose C. Corchado et al.   JOURNAL OF CHEMICAL PHYSICS

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

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

(2009) Stefan Andersson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An efficient ring polymer contraction scheme for imaginary time path integral simulations

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

Proton transfer in a polar solvent from ring polymer reaction rate theory

(2008) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms

(2008) J. Espinosa-García   PHYSICAL CHEMISTRY CHEMICAL PHYSICS