PSO-PIST方法和程序的发展及应用

21173232
2011
B0305.结构化学
边文生
面上项目
研究员
中国科学院化学研究所
66万元
稀疏矩阵迭代方法;氢转移;势能面;丙二醛隧穿异构体;量子动力学
2012-01-01到2015-12-31
  • 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 The excited-state potential energy surface and dynamics: The C(1D)+H2 reactive system 会议论文
2 化学反应的高精度从头算势能面 期刊论文 张春芳|马海涛|边文生|
3 The Effect of Explicit Solvent on Photodegradation of Decabromodiphenyl Ether in Toluene: Insights from Theoretical Study 期刊论文 Wensheng Bian|Wensheng Bian|Jiaxu Zhang|Jiaxu Zhang|
4 Theoretical Study on the Photodegradation Mechanism of Nona-BDEs in Methanol 期刊论文 Lu Pan|Lu Pan|Wensheng Bian|Wensheng Bian|
5 The Effect of Explicit Solvent on Photodegradation of Decabromodiphenyl Ether in Toluene: Insights from Theoretical Study 期刊论文 Wensheng Bian|Wensheng Bian|Jiaxu Zhang|Jiaxu Zhang|
6 New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled 1 1 A' and 1 1 A'' States of CH2 期刊论文 Chunfang Zhang|Zhijun Zhang|Xiaojun Liu|Wensheng Bian|
7 Theoretical Study on the Photodegradation Mechanism of Nona-BDEs in Methanol 期刊论文 Lu Pan|Lu Pan|Wensheng Bian|Wensheng Bian|
8 Global analytical ab initio ground-state potential energy surface for the C(1D) + H2 reactive system. 期刊论文 Haitao Ma|Haitao Ma|Wensheng Bian|Wensheng Bian|
9 Quantum mechanical differential and integral cross sections for the C(1D)+H2 (v=0, j=0) → CH(v', j') + H reaction. 期刊论文 Jianwei Cao|Jianwei Cao|Wensheng Bian|Wensheng Bian|
10 Mode-specific tunneling splittings for a sequential double-hydrogen transfer case: An accurate quantum mechanical scheme. 期刊论文 Yinghui Ren|Yinghui Ren|Wensheng Bian|Wensheng Bian|
11 Hydrogen Migration:Insights from Accurate Quantum Dynamics Study 会议论文
12 Global analytical ab initio ground-state potential energy surface for the C(1D) + H2 reactive system. 期刊论文 Haitao Ma|Haitao Ma|Wensheng Bian|Wensheng Bian|
13 Quantum mechanical differential and integral cross sections for the C(1D)+H2 (v=0, j=0) → CH(v', j') + H reaction. 期刊论文 Jianwei Cao|Jianwei Cao|Wensheng Bian|Wensheng Bian|
14 Mode-specific tunneling splittings for a sequential double-hydrogen transfer case: An accurate quantum mechanical scheme. 期刊论文 Yinghui Ren|Yinghui Ren|Wensheng Bian|Wensheng Bian|
15 Hydrogen Migration:Insights from Accurate Quantum Dynamics Study 会议论文
16 Efficient quantum calculation of the vibrational states of acetylene 期刊论文 Bin Li|Zhitao Shen|Yinghui Ren|Wensheng Bian|
17 Electronically excited-state properties and predissociation mechanisms of phosphorus monofluoride: A theoretical study including spin-orbit coupling 期刊论文 Le Yu|Whengshen Bian|
18 Highly accurate ab initio potential energy surface for chemical reactions 期刊论文 Chunfang Zhang|Haitao Ma|Wensheng Bian|
19 The excited-state potential energy surface and dynamics: The C(1D)+H2 reactive system 会议论文
20 Quantum reaction dynamics of the C(1D) + H2(D2) -> CH(D) + H(D) on a new potential energy surface 期刊论文 Shiying Lin|Yujun Zheng|Qingtian Meng|Wensheng Bian|
21 Quasiclassical Trajectory Study of the C(1D) + H2 -> CH + H Reaction on a New Global ab Initio Potential Energy Surface 期刊论文 Jianwei Cao|Jianwei Cao|Wensheng Bian|Wensheng Bian|
22 Quasiclassical Trajectory Study of the C(1D) + H2 -> CH + H Reaction on a New Global ab Initio Potential Energy Surface 期刊论文 Jianwei Cao|Jianwei Cao|Wensheng Bian|Wensheng Bian|
23 Theoretical study on the photodegradation reaction of deca？BDE in THF in the presence of furan 期刊论文 Jiaxu Zhang|Jiaxu Zhang|Wensheng Bian|Wensheng Bian|
24 Theoretical study on the photodegradation reaction of deca？BDE in THF in the presence of furan 期刊论文 Jiaxu Zhang|Jiaxu Zhang|Wensheng Bian|Wensheng Bian|
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