Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane

Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface

(2015) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES

(2015) Ralph Welsch et al.   JOURNAL OF CHEMICAL PHYSICS

Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction

(2015) Yury V. Suleimanov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment

(2015) Donald J. Arseneau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces

(2014) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

(2014) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions

(2014) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Kinetics Study of the O(3P) + CH4/CD4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling

(2014) Eloisa Gonzalez-Lavado et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

(2014) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

(2013) Joshua W. Allen 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

Communication: An accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

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

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

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

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

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

(2011) Yury V. Suleimanov 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

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)]

(2010) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Permutationally invariant potential energy surfaces in high dimensionality

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

Bimolecular reaction rates from ring polymer molecular dynamics

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