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Fitting potential energy surfaces with fundamental invariant neural network. II. Generating fundamental invariants for molecular systems with up to ten atoms

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204307-204307

2020

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

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (18), p.8094-8111

2011

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Quantum dynamics reveal different ligand effects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface

The Journal of chemical physics, 2022-12, Vol.157 (24), p.244702-244702

2022

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Six-dimensional potential energy surfaces for the dissociative chemisorption of HCl on rigid Ag(100) and Ag(110) surfaces

The Journal of chemical physics, 2019-10, Vol.151 (14), p.144707-144707

2019

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A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064314-064314

2015

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First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

Nature communications, 2016-06, Vol.7 (1), p.11953-11953, Article 11953

2016

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Unexpected steric hindrance failure in the gas phase F− + (CH3)3CI SN2 reaction

Nature communications, 2022-07, Vol.13 (1), p.4427-4427, Article 4427

2022

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Six-dimensional potential energy surfaces of the dissociative chemisorption of HCl on Ag(111) with three density functionals

The Journal of chemical physics, 2018-08, Vol.149 (5), p.054702-054702

2018

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Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

The Journal of chemical physics, 2013-11, Vol.139 (18), p.184705-184705

2013

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HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional

The Journal of chemical physics, 2017-04, Vol.146 (16), p.164706-164706

2017

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Supercollisions of fast H-atom with ethylene on an accurate full-dimensional potential energy surface

The Journal of chemical physics, 2021-01, Vol.154 (2), p.024302-024302

2021

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Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface

The Journal of chemical physics, 2014-04, Vol.140 (14), p.144701-144701

2014

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Validity of the site-averaging approximation for modeling the dissociative chemisorption of H2 on Cu(111) surface: a quantum dynamics study on two potential energy surfaces

The Journal of chemical physics, 2014-11, Vol.141 (19), p.194302-194302

2014

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Full-dimensional quantum mechanical study of three-body recombination for cold 4He–4He–20Ne system

The Journal of chemical physics, 2023-04, Vol.158 (13), p.134302-134302

2023

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Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174702-174702

2018

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

Chemical science (Cambridge), 2016-03, Vol.7 (3), p.1840-1845

2016

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Demethylation C–C coupling reaction facilitated by the repulsive Coulomb force between two cations

Nature communications, 2024-07, Vol.15 (1), p.5881-11, Article 5881

2024

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Intersystem crossing and dynamics in O(³P) + C₂H₄ multichannel reaction: Experiment validates theory

Proceedings of the National Academy of Sciences - PNAS, 2012-06, Vol.109 (25), p.9733-9738

2012

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Rate coefficients of the H + H2O2 → H2 + HO2 reaction on an accurate fundamental invariant-neural network potential energy surface

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174303-174303

2018

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Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces

Journal of the American Chemical Society, 2011-05, Vol.133 (20), p.7957-7968

2011

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Observation of geometric phase effect through backward angular oscillations in the H + HD → H2 + D reaction

Nature communications, 2024-02, Vol.15 (1), p.1698-7, Article 1698

2024

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Two-layer Gaussian-based MCTDH study of the S1 ← S0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials

The Journal of chemical physics, 2019-08, Vol.151 (6)

2019

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Roaming dynamics of H+C2D2 reaction on fundamental-invariant neural network potential energy surface

Chinese journal of chemical physics, 2022-04, Vol.35 (2), p.295-302

2022

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Three-Body Recombination of Cold 3He–3He–T− System

Chinese physics letters, 2022-07, Vol.39 (8), p.31-36

2022

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Multiple Dissociation Pathways in HNCO Decomposition Governed by Potential Energy Surface Topography

JACS Au, 2023-10, Vol.3 (10), p.2855-2861

2023

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Fitting potential energy surfaces with fundamental invariant neural network. II. Generating fundamental invariants for molecular systems with up to ten atoms

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

Quantum dynamics reveal different ligand effects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface

Six-dimensional potential energy surfaces for the dissociative chemisorption of HCl on rigid Ag(100) and Ag(110) surfaces

A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction

First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

Unexpected steric hindrance failure in the gas phase F− + (CH3)3CI SN2 reaction

Six-dimensional potential energy surfaces of the dissociative chemisorption of HCl on Ag(111) with three density functionals

Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional

Supercollisions of fast H-atom with ethylene on an accurate full-dimensional potential energy surface

Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface

Validity of the site-averaging approximation for modeling the dissociative chemisorption of H2 on Cu(111) surface: a quantum dynamics study on two potential energy surfaces

Full-dimensional quantum mechanical study of three-body recombination for cold 4He–4He–20Ne system

Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals

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

Demethylation C–C coupling reaction facilitated by the repulsive Coulomb force between two cations

Intersystem crossing and dynamics in O(³P) + C₂H₄ multichannel reaction: Experiment validates theory

Rate coefficients of the H + H2O2 → H2 + HO2 reaction on an accurate fundamental invariant-neural network potential energy surface

Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces

Observation of geometric phase effect through backward angular oscillations in the H + HD → H2 + D reaction

Two-layer Gaussian-based MCTDH study of the S1 ← S0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials

Roaming dynamics of H+C2D2 reaction on fundamental-invariant neural network potential energy surface

Three-Body Recombination of Cold 3He–3He–T− System

Multiple Dissociation Pathways in HNCO Decomposition Governed by Potential Energy Surface Topography

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