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Physically inspired atom-centered symmetry functions for the construction of high dimensional neural network potential energy surfaces 期刊论文
Authors:  Zhang, Kangyu;  Yin, Lichang;  Liu, Gang
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Machine learning  Potential energy surface  Atom centered symmetry function  Solid electrolyte  Molecular dynamics simulation  
Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys 期刊论文
Physica Status Solidi B-Basic Solid State Physics, 2011, 卷号: 248, 期号: 9, 页码: 2087-2090
Authors:  S. Lu;  Q. M. Hu;  B. Johansson;  L. Vitos
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Anisotropy  Interfacial Energy  Stainless Steels  Ab Initio  Spinodal Decomposition  Surface-energy  Potential Model  3d Metals  Ab-initio  System  Approximation  Magnetism  
Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4) 期刊论文
International Journal of Quantum Chemistry, 2011, 卷号: 111, 期号: 15, 页码: 4433-4442
Authors:  P. Lu;  X. Y. Kuang;  H. F. Li;  H. Q. Wang
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Barrier Height  Electronic Structure Method  Direct Classical Trajectory  Calculation  Mp2/cc-pvdz  Bomd  Initio Classical Trajectories  Abstraction Reaction Dynamics  Potential-energy Surfaces  Hessian-based Integrators  Born-oppenheimer  Surface  Photodissociation  Acetaldehyde  Excitation  Hydrogen  
Surface Corrugation in Rotational and Diffractive Scattering of O(2) from LiF (001) 期刊论文
Communications in Theoretical Physics, 2010, 卷号: 54, 期号: 6, 页码: 1112-1120
Authors:  K. Xu;  X. R. Chen;  D. Q. Wei;  Q. Q. Gou
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Molecule-surface Scattering  Surface Corrugation  Multi-configuration  Time-dependent Hartree Method  Time-dependent Hartree  Potential-energy Surfaces  Propagating  Wavepackets  Product Representation  Inelastic-scattering  Metal-surface  Wave-packet  H-2  Lif(001)  Simulations  
Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study 期刊论文
Journal of Applied Physics, 2009, 卷号: 105, 期号: 10
Authors:  Y. G. Zhou;  X. T. Zu;  F. Gao;  H. Y. Xiao;  H. F. Lv
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Adsorption  Band Structure  Density Functional Theory  Graphene  Magnetic Moments  Surface Energy  Surface Potential  Exchange  
First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface 期刊论文
ACTA METALLURGICA SINICA, 2006, 卷号: 42, 期号: 9, 页码: 897-902
Authors:  Li Hong;  Liu Limin;  Wang Shaoqing;  Ye Hengqiang
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gamma-TiAl  first-principles  oxidation  adsorption energy  surface energy  chemical potential