Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks

2013 ◽  
Vol 57 (1) ◽  
pp. 147-155 ◽  
Author(s):  
TianHui Liu ◽  
BiNa Fu ◽  
Dong H. Zhang
Keyword(s):  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dissociative Chemisorption

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.

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

2009 ◽  
Vol 130 (13) ◽  
pp. 134101 ◽  
Author(s):  
A. Pukrittayakamee ◽  
M. Malshe ◽  
M. Hagan ◽  
L. M. Raff ◽  
R. Narulkar ◽  
...  
Keyword(s):  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Force Fields ◽  
Feedforward Neural Networks ◽  
Simultaneous Fitting

scholarly journals Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface

2017 ◽  
Vol 19 (45) ◽  
pp. 30540-30550 ◽  
Author(s):  
Xueyao Zhou ◽  
Francesco Nattino ◽  
Yaolong Zhang ◽  
Jun Chen ◽  
Geert-Jan Kroes ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dissociative Chemisorption

A new chemically accurate potential energy surface for the dissociative chemisorption of methane on the rigid Ni(111) surface.

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.

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