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

Global Potential Energy Surface for the H+CH4↔H2+CH3 Reaction using Neural Networks

(2014) Xin Xu et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

Communication: Ro-vibrational control of chemical reactivity in H+CH4→ H2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model

(2014) Ralph Welsch et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy of the centrifugal sudden approximation in the H + CHD3 → H2 + CD3 reaction

(2014) Zhaojun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Velocity Map Imaging Study of the Reaction Dynamics of the H + CH4 → H2 + CH3 Reaction: The Isotope Effects

(2014) Huilin Pan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H + CH4 → H2 + CH3

(2013) Ralph Welsch et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational Enhancement Factor of the Cl + CHD3(v1 = 1) Reaction: Rotational-Probe Effects

(2013) Fengyan Wang et al.   Journal of Physical Chemistry Letters

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

The abstraction reaction of H and C–H stretch excited CHD3: A QCT study on an ab initio based potential energy surface

(2012) Joaquin Espinosa-Garcia et al.   Computational and Theoretical Chemistry

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

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY 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

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

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H+CH4⇌H2+CH3

(2009) Simon T. Banks 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

Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian

(2008) Joshua P. Layfield 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