五原子反应的全维量子动力学研究

21073229
2010
B0301.化学理论与方法
杨明晖
面上项目
研究员
中国科学院精密测量科学与技术创新研究院
35万元
势能面;全维;五原子;量子动力学;化学反应
2011-01-01到2013-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Kinetics and dynamics of the NH3 + H -> NH2 + H-2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering 期刊论文 Corchado, Jose C.|Espinosa-Garcia, Joaquin|Yang, Minghui|
2 Theoretical studies of the CO2-N2O van der Waals complex: Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies 期刊论文 Zheng, Limin|Lee, Soo-Ying|Lu, Yunpeng|Yang, Minghui|
3 QCT and QM calculations of the Cl(P-2) + NH3 reaction: influence of the reactant well on the dynamics 期刊论文 Monge-Palacios, M.|Yang, Minghui|Espinosa-Garcia, J.|
4 Full-dimensional quantum calculations of the vibrational states of H-5(+) 期刊论文 Song, Hongwei|Lee, Soo-Ying|Yang, Minghui|Lu, Yunpeng|
5 An eight-dimensional quantum mechanical Hamiltonian for X+YCZ(3) system and its applications to H+CH4 reaction 期刊论文 Liu, Rui|Xiong, Hongwei|Yang, Minghui|
6 MOLECULAR DYNAMICS SIMULATIONS OF HELIX BUNDLE PROTEINS USING UNRES FORCE FIELD AND ALL-ATOM FORCE FIELD 期刊论文 Gao, Kaifu|Yang, Minghui|
7 Seven-dimensional quantum dynamics study of the H-2 + NH2 -> H + NH3 reaction on an interpolated potential energy surface 期刊论文 Yang, Yang|Liu, Rui|Wan, Renzhuo|Yang, Minghui|
8 Mode selectivity in methane dissociative chemisorption on Ni(111) 期刊论文 Jiang, Bin|Liu, Rui|Li, Jun|Xie, Daiqian|Yang, Minghui|Guo, Hua|
9 Mode selectivity for a “central” barrier reaction: Eight-dimensional quantum studies of the O(3P) + CH4 → OH + CH3 reaction on an ab initio potential energy surface, 期刊论文 Liiu, Rui|Yang Minghui|Czako, Gabor|Bowman, J. M.|Li, Jun|Guo, H|
10 Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(P-3) + CH4 -> OH + CH3 Reaction: Contributions of Quantum Effects 期刊论文 Li, Yongle|Sueimanov, Yury V.|Yang, Minghui|Green, William H.|Guo, Hua|
11 Isotope effects on the dynamics properties and reaction mechanism in the Cl(P-2) + NH3 reaction: a QCT and QM study 期刊论文 Monge-Palacios, Manuel|Rangel, Cipriano|Espinosa-Garcia, Joaquin|Fu, Hong|Yang, Minghui|
12 Quasiclassical Trajectory Studies of the O(P-3)+CX4(v(k)=0, 1) -> OX(v)+CX3(n(1)n(2)n(3)n(4)) [X = H and D] Reactions on an Ab Initio Potential Energy Surface 期刊论文 Czako, Gabor|Liu, Rui|Yang, Minghui|Bowman, Joel M.|Guo, Hua|
13 Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 -> H2O + CH3 reaction 期刊论文 Song, Hongwei|Lee, Soo-Ying|Yang, Minghui|Lu, Yunpeng|
14 Accelerating modified Shepard interpolated potential energy calculations using graphics processing units 期刊论文 Fu, Hong|Zheng, Limin|Yang, Minghui|
15 An eight-dimensional quantum mechanical Hamiltonian for X+YCZ(3) system and its applications to H+CH4 reaction 期刊论文 Liu, Rui|Xiong, Hongwei|Yang, Minghui|
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