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Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 136, 期号: 1
Authors:  Cao, Guo-Jin;  Xu, Hong-Guang;  Li, Ren-Zhong;  Zheng, Weijun
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Density Functional Theory  Gold Compounds  Hydrogen Bonds  Isomerism  Negative Ions  Organic Compounds  Photoelectron Spectra  
Effects of reagent vibrational excitation on the dynamics of the H+CHD3 -> H-2+CD3 reaction: A seven-dimensional time-dependent wave packet study 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2011, 卷号: 135, 期号: 2
Authors:  Zhou, Yong;  Wang, Chunrui;  Zhang, Dong H.
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Chemical Exchanges  Excited States  Hydrogen Neutral Atoms  Organic Compounds  Potential Energy Surfaces  Reaction Kinetics Theory  Reaction Rate Constants  Vibrational States  
Photoelectron spectroscopy and density functional calculations of FenBO2- clusters 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2010, 卷号: 132, 期号: 7
Authors:  Feng, Yuan;  Xu, Hong-Guang;  Zhang, Zeng-Guang;  Gao, Zhen;  Zheng, Weijun
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Density Functional Theory  Iron Compounds  Mass Spectra  Molecular Clusters  Negative Ions  Photoelectron Spectra  
Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2010, 卷号: 132, 期号: 1
Authors:  Lv, Shuang-Jiang;  Zhang, Pei-Yu;  Han, Ke-Li;  He, Guo-Zhong
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Ab Initio Calculations  Atom-ion Reactions  Configuration Interactions  Coriolis Force  Ground States  Hydrogen Ions  Neon  Positive Ions  Potential Energy Surfaces  Reaction Kinetics Theory  Scf Calculations  
A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 131, 期号: 24
Authors:  Chu, Tianshu;  Han, Keli;  Espinosa-Garcia, Joaquin
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Angular Momentum  Atom-molecule Reactions  Fluorine  Ground States  Organic Compounds  Potential Energy Surfaces  Reaction Kinetics Theory  Reaction Rate Constants  Resonant States  Rotational-vibrational States  
Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations (vol 130, 174102, 2009) 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 131, 期号: 4
Authors:  Sun, Zhigang;  Lee, Soo-Y.;  Guo, Hua;  Zhang, Dong H.
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Atom-molecule Reactions  Hydrogen Compounds  Hydrogen Neutral Atoms  Reaction Kinetics Theory  
Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 131, 期号: 4, 页码: 044116-1-044116-9
Authors:  Zhang, Dong H.;  Shao, Jiushu;  Pollak, Eli;  Eli Pollak
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Boltzmann Equation  Convergence  Gaussian Processes  Iterative Methods  Mathematical Operators  Matrix Algebra  Quantum Theory  Tunnelling  
Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 130, 期号: 17, 页码: 174102-1-174102- 11
Authors:  Sun, Zhigang;  Lee, Soo-Y.;  Guo, Hua;  Zhang, Dong H.;  Guo H(郭华);  Zhang DH(张东辉)
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Chebyshev Approximation  Deuterium  Fluorine  Hydrogen  Hydrogen Compounds  Molecule-molecule Reactions  Oxygen  Probability  Reaction Kinetics Theory  
Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 130, 期号: 14
Authors:  Chu, Tian-Shu;  Han, Ke-Li;  Hankel, Marlies;  Balint-Kurti, Gabriel G.;  Kuppermann, Aron;  Abrol, Ravinder
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Atom-molecule Reactions  Chemical Exchanges  Ground States  Hydrogen Neutral Atoms  Hydrogen Neutral Molecules  Potential Energy Surfaces  Reaction Kinetics Theory  Vibrational Modes  
Atomic and molecular adsorption on RhMn alloy surface: A first principles study 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 24, 页码: 244711-1-244711-8
Authors:  Ma, Xiufang;  Deng, Huiqiu;  Yang, Ming-Mei;  Li, Wei-Xue;  Li WX(李微雪)
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Ab Initio Calculations  Adsorbed Layers  Adsorption  Binding Energy  Carbon  Carbon Compounds  Density Functional Theory  Electronic Structure  Free Radicals  Hydrogen  Manganese Alloys  Nitrogen  Nitrogen Compounds  Organic Compounds  Oxygen  Oxygen Compounds  Rhodium Alloys  Segregation  Surface Segregation