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磁场建像中的理论模型和数学处理

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吉林大学自然科学学报 1995年第4期 92-96页

作者：沈尔忠邓京川王魁香吉林大学理论化学计算国家重点实验室吉林大学物理系

提出和建立了磁场建像中的理论模型和数学处理方法，通过该模型和方法获得了磁通密度重建函数及其图像。

关键词：磁场建像磁通密度矢量卷积反投影理论模型

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theoretical Elucidation of Competitive intermolecular C-H Activation and intramolecular β-Hydride Elimination

Theoretical Elucidation of Competitive intermolecular C-H Ac...

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第十届全国计算(机)化学学术会议

作者： Ji-Lai Li,~1 Cai-Yun Geng,~(1,2. Xu-Ri Huang,~1 Chia-Chung Sun~1 1.State key laboratory of {2. and computational chemistry,institute of {2. chemistry,jilin university,changchun 130023,People’s Republic of{12. 2.Institut f(u|¨)r Physikalische und Theoretische Chemie,university of Bonn, Wegelerstrasse 12.53.15 Bonn(Germany)

As the most promising catalysts to the selective functionalization of hydrocarbons through C-H activation,platinum catalysts have increasingly received a great deal of *** to the fundamental economic importance of such process,substantial experiments and theoretical effort have been put into draw the outline of the mechanistic picture ***,the debate is still dissented *** inspired us to pursue the mechanical study on the transitional metal catalyzed reactions in order to get convictive evidences and give experimental scientist help information and *** our recent work,we carried out an extensive theoretical study of the mechanisms for competitive intermolecular aromatic C-H bond activation andβ-hydride elimination mediated by platinum(Ⅳ) five-coordinate alkyl complex(nacnac)Pt(CH), (nacnac-=[{(o-iPrCH)NC(CH)}CH]-) based on DFT *** calculations demonstrated the details of the reaction mechanism that suggested by experiments and gave a thorough description for the methane and methine hydrogen *** for the comparison of intermolecular aromatic C-H bond activation and intramolecularβ-hydride elimination,our calculations indicated that the rate of theβ-hydride elimination depended on the environments surround the *** is to say,unlike theβ-hydride elimination in methyl hydrogen exchange case,the exocyclicβ-hydride elimination in methine hydrogen exchange case is preferred to the intermolecular aromatic C-H bond activation when there was an open site existed on the metal *** is an inverse trend of the same reactions in methyl hydrogen *** generalization conclusion can’t be drawn that intermolecular C-H bond activation of arene is faster thanβ-hydride elimination because the exocyclicβ-hydride elimination preferres to the intermolecular aromatic C-H bond activation when there is an open site existed on the metal center.

关键词： Reaction mechanism C-H activation Platinum-mediated Density functional theory

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cis-[PtDMBA(ClCH_2.O_2._2.晶体双相角结构不变量的符号分布

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物理学报 1990年第7期39卷 1174-1178页

作者：郭东耀郭石杉吉林大学理论化学研究所长春130023

本文计算了cis-[PtDMBA(ClCH_2.O_2.2.晶体的双相角结构不变量ψ_2.ψ_H+ψ_H,统计了其值为负时ψ_2.E的分布情况。对该晶体的计算结果表明,对于具有实际意义的较大E值的ψ,都能用Hauptman概率式给出可靠的符号估计。五个柯卡因及其衍... 详细信息

本文计算了cis-[PtDMBA(ClCH_2.O_2.2.晶体的双相角结构不变量ψ_2.ψ_H+ψ_H,统计了其值为负时ψ_2.E的分布情况。对该晶体的计算结果表明,对于具有实际意义的较大E值的ψ,都能用Hauptman概率式给出可靠的符号估计。五个柯卡因及其衍生物晶体的结果也支持这一结论。

关键词：晶体双相角结构不变量符号分布

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CHARGE-DOPED AND HETEROATOM-SUBSTITUTED SIGMA AND SIGMA-PI CONJUGATED CHAINS:ELECTRONIC STRUCTURES AND BAND GAPS

CHARGE-DOPED AND HETEROATOM-SUBSTITUTED SIGMA AND SIGMA-PI C...

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40th IUPAC Congress

作者： Guiling Zhang1 2.Jing Ma2.* 1 Department of chemistry Harbin Normal {3. Harbin 150080 P.R.{2..2.Department of chemistry institute of theoretical and computational chemistry key Lab of Mesoscopic chemistry of MOE Nanjing {3. Nanjing 2.0093.P.R.{2..

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Lattice Boltzmann simulation for the spiral waves in the excitable medium

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Communications in Nonlinear Science and Numerical Simulation 2000年第4期5卷 147-150页

作者： Guangwu YAN and Li YUAN (institute of computational Mathematics, Academy of Mathamatics and System Sciences, Chinese Academy of Sciences, Beijing 100080,{2. e-mail: lyuan＠*** Department of Mathematics,{3., Chanychun 130023, Ch Inst. of computational Mathematics Acad. of Math. and System Sciences Chinese Academy of Sciences Beijing 100080 China Department of Mathematics Jilin University Changchun 130023 China

We propose lattice Boltzmann method for the spiral waves. Using Chapman-Enskog expansion and multiscales technique, we obtain equilibrium distribution functions of the model. As an example, we simulate the Selkov rea... 详细信息

关键词： lattice Boltzmann method excitable medium Selkov system spiral waveL

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computational Simulation of Mn（Ⅱ）-substituted Aluminophosphate MnAPO-14

Computational Simulation of Mn（Ⅱ）-substituted Aluminophos...

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中国化学会第二十五届学术年会

作者： Jiyang Li, Jihong Yu* and Ruren Xu State key laboratory of Inorganic Synthesis and Preparative {2.,{3., changchun 130023

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Modeling Large Biomolecules:TCL-Based Combined QM/MM Approach and Its Application

Modeling Large Biomolecules:TCL-Based Combined QM/MM Approac...

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第九届全国计算（机）化学学术会议

作者： Zexing Cao Department of chemistry,State key {2. of Physical chemistry of Solid Surfaces,and Center for theoretical chemistry,Xiamen university,Xiamen 3.1005

＜正＞Based on Tool Command Language（TcI）interpreter,a computational chemistry environment,ChemShell,has been developed *** provides the flexible interface to a variety of independent program packages.A range of computational chemistry packages can be integrated to perform combined quantum mechanics and molecular mechanics（QM/MM） calculations for complexes *** technical capacities of the current version 3.0 include single-point calculations,geometry optimization,molecular dynamics,mapping PE surfaces,and numeric frequencies at the QM/MM *** QM/MM strategy and QM methodologies have been applied to explore chemical reactions in biological *** provide a basis for description of an atomic level mechanism for chemical reactions biological systems.

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Effects of Ancillary Ligand on Au-Carbene Bonding and Implications to the Electrophilicity and Chemoselectivity of Gold-Carbene Complexes

Effects of Ancillary Ligand on Au-Carbene Bonding and Implic...

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中国化学会第2.届学术年会

作者： Qiao He,Kai Tan,Xin Lu State key laboratory of Physical {2. of Solid Surfaces & Fujian Provincial key laboratory of theoretical and computational {2.,Department of {2.,College of {2. and Chemical Engineering,Xiamen university,Xiamen,3.1005

＜正＞Gold-carbene complexes have been recognized as key intermediates in a variety of Au（I）-catalyzed organic transformations that involve such carbene precursors as alkynes,α-diazocarbonyl compounds,cyclopropenes and cycloheptatrienes etc.1Recent experiments revealed that the efficacy and chemoselectivity of such transformations depend strongly on the

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Viable Eight-coordinate Homoleptic Actinide Carbonyls An（CO）8（An=Th,Pa,U）

Viable Eight-coordinate Homoleptic Actinide Carbonyls An（CO...

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中国化学会第2.届学术年会

作者： Rongfu Liu,Kai Tan,Xin Lu State key laboratory of Physical {2. of Solid Surface&Fujian Provincial key laboratory of theoretical and computational {2.,Department of {2.,College of {2. and Chemical Engineering,Xiamen university,Xiamen,3.1005

＜正＞The actinide chemistry developed rapidly over the past few decades. 1 Yet detailed understanding of the electronic structures and chemical bonding of actinide complexes are challenges to chemists,on account of t...

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Time-dependent quasi-relativistic density functional theory based on the zeroth-order regular approximation

Time-dependent quasi-relativistic density functional theory ...

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中国化学会第九届全国量子化学学术会议

作者： Daoling Peng, Wenli Zou, Wenjian Liu institute of theoretical and {2. {3., and State key laboratory of Rare Earth Materials {3. and Applications, College of {3. and Molecular Engineering, Peking university, Beijing 100871, P. R. china

＜正＞A time-dependent quasi-relativistic density functional theory for excitation energies of systems containing heavy elements is developed, based on the zeroth-order regular approximation （ZORA） for the relativistic Hamiltonian and a noncollinear form for the adiabatic exchange-correlation kernel. To avoid the gauge dependence problem of the ZORA Hamiltonian a model atomic potential is used to construct the ZORA kinetic operator in ground state calculations. As such, the ZORA kinetic operator no longer responds to the change in the density in linear response calculations. In addition,

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