Neural network based coupled diabatic potential energy surfaces for reactive scattering

Recent Advances in Quantum Dynamics of Bimolecular Reactions

(2016) Dong H. Zhang et al.   Annual Review of Physical Chemistry

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

(2016) Bin Jiang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Excited state non-adiabatic dynamics of N-methylpyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

(2016) Guorong Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

(2016) Brian Kolb et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabaticity: the importance of conical intersections

(2016) Xiaolei Zhu et al.   MOLECULAR PHYSICS

Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

(2015) Changjian Xie 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

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

(2015) Shaohong L. Li et al.   Journal of Physical Chemistry Letters

Insights into the bond-selective reaction of Cl + HOD(nOH) → HCl + OD

(2015) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

(2014) Sergei Manzhos et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A reinterpretation of the electronic spectrum of pyrrole: A quantum dynamics study

(2014) S. P. Neville et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional diabatic potential energy surfaces including dissociation: The 2E″ state of NO3

(2014) Wolfgang Eisfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

(2014) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band

(2014) Changjian Xie et al.   Journal of Physical Chemistry Letters

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

(2014) Xuefei Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

(2014) Ke R. Yang et al.   Chemical Science

A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations

(2013) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled potential energy surface for the F(2P) + CH4 → HF + CH3 entrance channel and quantum dynamics of the CH4 · F− photodetachment

(2013) Till Westermann 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

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

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

Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method

(2012) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface

(2012) G. Czako et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   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

Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface

(2011) G. Czako et al.   SCIENCE

Permutationally invariant potential energy surfaces in high dimensionality

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

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates

(2007) Alexandra Viel et al.   CHEMICAL PHYSICS