Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface

2016 ◽  
Vol 18 (12) ◽  
pp. 8537-8544 ◽  
Author(s):  
Tianhui Liu ◽  
Zhaojun Zhang ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dissociative Chemisorption ◽  
Mode Specificity

The mode-specific dynamics for the dissociative chemisorption of H2O on Cu(111) is first investigated by seven-dimensional quantum dynamics calculations, based on an accurately fitted potential energy surface (PES) recently developed by neural network fitting to DFT energy points.

A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction

2018 ◽  
Vol 20 (2) ◽  
pp. 1039-1050 ◽  
Author(s):  
Wentao Li ◽  
Jiuchuang Yuan ◽  
Meiling Yuan ◽  
Yong Zhang ◽  
Minghai Yao ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Configuration Interaction ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Basis Sets ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Network Method

A new global potential energy surface of the O+ + H2 system was constructed with neural network method, using about 63000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets.

Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface

2014 ◽  
Vol 16 (45) ◽  
pp. 24704-24715 ◽  
Author(s):  
Bin Jiang ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Satisfactory Agreement ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dissociative Chemisorption ◽  
Invariant Potential

Quantum dynamics on a permutation invariant potential energy surface for H2 dissociation on Ag(111) yield satisfactory agreement with experiment.

Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Co(0001) on an accurate global potential energy surface

2015 ◽  
Vol 17 (36) ◽  
pp. 23346-23355 ◽  
Author(s):  
Bin Jiang ◽  
Xixi Hu ◽  
Sen Lin ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dissociative Chemisorption

Six-dimensional quantum dynamics of hydrogen dissociative chemisorption on Co(0001) is investigated on a DFT based potential energy surface.

A neural network potential energy surface for the F + H2O ↔ HF + OH reaction and quantum dynamics study of isotopic effect

2021 ◽  
Author(s):  
Xiaoren Zhang ◽  
Jun Chen ◽  
Xin Xu ◽  
Shu Liu ◽  
Dong H. Zhang
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Isotopic Effect ◽  
The Neural Networks

A global potential energy surface for the F + H2O ↔ HF + OH reaction has been constructed using the neural networks method based on ~24,000 ab initio energies calculated...

An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO2

2021 ◽  
Vol 23 (1) ◽  
pp. 487-497
Author(s):  
Jie Qin ◽  
Jun Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Network Approach ◽  
Neural Network Approach ◽  
Polynomial Neural Network

An accurate full-dimensional PES for the OH + SO ↔ H + SO2 reaction is developed by the permutation invariant polynomial-neural network approach.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

scholarly journals Using principal component analysis for neural network high-dimensional potential energy surface

2020 ◽  
Vol 152 (23) ◽  
pp. 234103
Author(s):  
Bastien Casier ◽  
Stéphane Carniato ◽  
Tsveta Miteva ◽  
Nathalie Capron ◽  
Nicolas Sisourat
Keyword(s):  
Neural Network ◽  
Principal Component Analysis ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Principal Component ◽  
Component Analysis ◽  
High Dimensional
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