发展全量子力学反应力场系统模拟燃烧反应过程

91541124
2015
B0301.化学理论与方法
高加力
重大研究计划
教授
吉林大学
80万元
多组态密度泛函理论;主方程;燃烧反应机理;燃烧反应动力学;量子力学力场
2016-01-01到2018-12-31
  • 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 Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2 期刊论文 Lili Yang;Xin Chen;Zexing Qu;Jiali Gao
2 Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory 期刊论文 Adam Grofe;Zexing Qu;Donald G. Truhlar;Hui Li;Jiali Gao
3 Perturbation Approach for Computing Infrared Spectra of Amide I Bands of Protein 会议论文 尹赫;李辉;高加力
4 Investigate HCN-(pH2)N clusters with Multi-Dimension Morse/Long-Range Potential and Path Integral Monte Carlo simulation 会议论文 翟羽;李辉
5 What factors tune the chemical equilibrium between metal-iodosylarene oxidants and high-valent metal-oxo ones? 期刊论文 Lili Yang;Fang Wang;Jiali Gao;Yong Wang
6 Analytic Morse/long-range potential energy surfaces for a symmetric top-linear molecule dimer: a case study of CH 3 F-H 2 会议论文 张晓龙;李辉
7 A full-dimension intra- and inter-molecular ab initio potential energy surface and predicted infrared spectra for H2O-He 期刊论文 Dan Hou;Yongtao Ma;Xiaolong Zhang;Hui Li
8 能量分解分析方法 会议论文 陈鑫;曲泽星;高加力
9 Intermolecular Potential Energy Surfaces for HCN-H2 van der Waals Complex and Their Applications in the Research of HCN-(pH2)N Clusters, 1st Asian Workshop on Molecular Spectroscopy 会议论文 Yu Zhai;Hui Li
10 Multistate Density Functional Theory for Effective Diabatic Electronic Coupling 期刊论文 Haisheng Ren;Makenzie R.Provorse;Peng Bao;Zexing Qu;Jiali Gao
11 Constructinghigh-accuracyintermolecularpotentialenergysurfacewith multi-dimensionMorse/Long-Rangemodel 期刊论文 Yu Zhai;Hui Li;Robert J. Le Roy
12 Ro-vibrational spectrum of H2O-Ne in the nu(2) H2O bending region: A combined ab initio and experimental investigation 期刊论文 Xunchen Liu;Dan Hou;Javix Thomas;Hui Li;Yunjie Xu
13 多态密度泛函理论和应用 会议论文 高加力
14 Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N-2 complex 期刊论文 Jingmin Liu;Yu Zhai;Xiaolong Zhang;Hui Li
15 Analytic Morse/long-range potential energy surfaces and “adiabatic-hinderedrotor” treatment for a symmetric top-linear molecule dimer: A case study of CH3F–H2 期刊论文 Xiaolong Zhang;Yongtao Ma;Yu Zhai;Hui Li
16 The Path integral method for computing the Isotope Effect on the Dissociation of the Hydroxyl in Water 会议论文 刘梅怡;Adam Grofe;高加力
17 量子振动微扰方法的最新进展:甲酸-水复合物红外光谱的理论研究 会议论文 翟羽
18 Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition 期刊论文 Meiyi Liu;Xin Chen;Adam Grofe;Jiali Gao
19 Explicit correlation treatment of the potential energy surface and predicted infrared spectra for N2-CO 会议论文 刘静敏;李辉
20 Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H-2 期刊论文 Jingmin Liu;Yu Zhai;Hui Li
21 The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study 期刊论文 Xinwei Guo;Zexing Qu;Jiali Gao
22 The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study 会议论文 郭新伟;曲泽星;高加力
23 Construction of Diabatic and Adiabatic Potential Energy Surfaces of Li2 Based on Multistate Density Functional Theory 会议论文 王萌;曲泽星;高加力
24 Theoretical Study of Infrared Spectra of OCS‑(pH2)2, OCS‑(oD2)2, OCS-(HD)2, and Mixed OCS‑pH2‑He Trimer 期刊论文 Jingmin Liu;Xiaolong Zhang;Yu Zhai;Hui Li
25 Local Mode-Based Infrared Probe Spectra: a Case Study of Formic Acid-Water Clusters and Solutions 会议论文 丛阳;李辉
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