Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices

(2018) Changjian Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces

(2018) David M. G. Williams et al.   JOURNAL OF CHEMICAL PHYSICS

Observation of the geometric phase effect in the H + HD → H2 + D reaction

(2018) Daofu Yuan et al.   SCIENCE

Neural network based coupled diabatic potential energy surfaces for reactive scattering

(2017) Tim Lenzen et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of diabatic energy surfaces for LiFH with artificial neural networks

(2017) Yafu Guan et al.   JOURNAL OF CHEMICAL PHYSICS

High-Dimensional Atomistic Neural Network Potentials for Molecule–Surface Interactions: HCl Scattering from Au(111)

(2017) Brian Kolb et al.   Journal of Physical Chemistry Letters

Accurate Neural Network Description of Surface Phonons in Reactive Gas–Surface Dynamics: N2 + Ru(0001)

(2017) Khosrow Shakouri et al.   Journal of Physical Chemistry Letters

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

(2016) Chad E. Hoyer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Fitting potential energy surfaces with fundamental invariant neural network

(2016) Kejie Shao et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate nonadiabatic dynamics

(2016) Hua Guo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A seven-dimensional quantum dynamics study of the dissociative chemisorption of H2O on Cu(111): effects of azimuthal angles and azimuthal angle-averaging

(2016) Tianhui Liu et al.   Chemical Science

An implementation of the Levenberg–Marquardt algorithm for simultaneous-energy-gradient fitting using two-layer feed-forward neural networks

(2015) Hieu T. Nguyen-Truong et al.   CHEMICAL PHYSICS LETTERS

Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method

(2015) Xiangjian Shen et al.   JOURNAL OF CHEMICAL 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

Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles

(2015) Bin Jiang et al.   PHYSICAL REVIEW LETTERS

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

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

(2014) Bin Jiang 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 Dynamics of Vibrationally Mediated Photodissociation of NH3 and ND3 on Coupled Ab Initio Potential Energy Surfaces: Absorption Spectra and NH2(Ã2A1)/NH2(X̃2B1) Branching Ratios

(2014) Jianyi Ma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

First principles determination of the NH2/ND2(Ã,X̃) branching ratios for photodissociation of NH3/ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces

(2012) Jianyi Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization

(2011) Christian Evenhuis 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

Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data

(2010) Xiaolei Zhu 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

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

(2009) A. Pukrittayakamee et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization

(2008) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS