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中国化学会第28届学术年会

作者： Rongfu Liu,Kai Tan,Xin Lu state key laboratory of Physical chemistry of Solid Surface&Fujian Provincial key laboratory of theoretical and computational chemistry,Department of chemistry,College of chemistry and Chemical Engineering,Xiamen university,Xiamen,361005

＜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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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 laboratory of Physical chemistry of Solid Surfaces,and Center for theoretical chemistry,Xiamen university,Xiamen 361005

＜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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Recent Developments on Quantum Molecular Dynamics

Recent Developments on Quantum Molecular Dynamics

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第九届全国化学动力学会议

作者： Dong Hui Zhang Center for theoretical & computational chemistry and state key laboratory of Chemical Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian, china & Department of computational Science, National university of Singapore, Singapore, 119260

＜正＞In this talk, I will first briefly present some recent developments made in our group on studying chemical reaction dyanmics in gas-phase, including qunatum reaction dynamics for the F + H2, F + HD reactions on ...

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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 theoretical and computational chemistry,Institute of theoretical chemistry,jilin university,changchun 13002.,People’s Republic of china 2.Institut f(u|¨)r Physikalische und Theoretische Chemie,university of Bonn, Wegelerstrasse 12,53115 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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Research on Control Algorithm for DYC and Integrated Control with 4WS

Research on Control Algorithm for DYC and Integrated Control...

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2009 International Conference on computational Intelligence and Natural Computing(CINC 2009)

作者： Zhu tianjun College of Mechanical and Electronic Engineering Hebei university of Engineering Handan china Zong changfu state key laboratory of Automobile Dynamics Simulation jilin university changchun china

The best advantage of the DYC is it can greatly improve vehicle handling and stability. It is proposed integrated control of four wheel steering systems （4WS） and direct yaw moment control. A desirable vehicle model is established with the best performance of side slip angle and yaw rate. The strategy of both the forward controller and feedback controller of tracking the desirable model is adopted and an optimal controller is designed. By the simulation,it is compared to only DYC and integrated control of 4WS and DYC. The simulation results indicated that integrated control could effectively control side slip angle and yaw rate tracking the desirable value.

关键词： component vehicle handling four wheel steering side slip angle

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theoretical Study of the Lowest π→π* Excitations for Neutral Polyenes and Their Radical Cations and Dications

Theoretical Study of the Lowest π→π* Excitations for Neut...

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中国化学会第九届全国量子化学学术会议

作者： Haibo Ma, Chungen Liu, Yuansheng Jiang Institute of theoretical and computational chemistry, key laboratory of Mesoscopic chemistry of MOE, Department of chemistry, Nanjing university, Nanjing, 210093

＜正＞The vertical excitation energies of low-lying π→π* excited states for medium to large sized oligomers of neutral polyenes and their radical cations and dications are calculated within Pariser-Parr-Pople （PPP） model by virtue of density matrix renormalization group （DMRG） method. The exponential extrapolations are also made to predict the excitation properties in the polymer limit for the valence excited states. For neutral polyenes, the dipole forbidden 21Ag state is predicted to locate below the dipole allowed 11Bu state for oligomers with more than three double bonds. The

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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 computational chemistry, and state key laboratory of Rare Earth Materials chemistry and Applications, College of chemistry 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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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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Rectangle blocking matrices based unitary multistage Wiener reduced-rank joint detection algorithm for multiple input multiple output systems

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Science china(Information Sciences) 2010年第10期53卷 2116-2126页

作者： REN PinYi 1 , WANG Rui 2 & ZHANG ShiJiao 1 1 School of Electronic Engineering, Xi’an Jiaotong university, Xi’an 710049, china 2 Xi’an Monitoring Station, The state Administration of Radio Film and Television, Xi’an 710101, china 1. School of Electronic Engineering Xi’an Jiaotong University Xi’an 710049 China2. Xi’an Monitoring Station The State Administration of Radio Film and Television Xi’an 710101 China

Traditional equalization algorithms for multiple input multiple output (MIMO) systems suffer from high complexity and low convergence rate. So an improved adaptive reduced-rank joint detection algorithm of multistage Wiener filter (MSWF) based on rectangle blocking matrices is proposed. The MSWF is implemented by the correlation subtraction algorithm (CSA) structure and is called unitary multistage Wiener filter (UMSWF). The new scheme adopts rectangle submatrix as blocking matrix, which is chosen from the square blocking matrix for UMSWF. The proposed algorithm can reduce the size of the observation data vectors step by step in the forward recursion decomposition of UMSWF. Thus, the computational complexity is reduced and the convergence rate is increased. theoretical analysis and simulation results show that this improved adaptive reduced-rank joint detection algorithm of UMSWF based on rectangle blocking matrix has better performance such as lower complexity and faster convergence rate. In particular, simulations are conducted in the verticalBell Labs layered space-time (V-BLAST) system which adopts BPSK modulation, where 4 and 8 antennas are equipped at the transmitter and receiver, respectively. Compared with traditional equalization algorithm based on UMSWF, our new method can achieve the same BER performance at high SNR with only 0.5 times that of computational complexity.

关键词： multiple input multiple output (MIMO) systems unitary multistage Wiener filter (UMSWF) joint detection blocking matrix

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Prandtl number effects in MRT lattice Boltzmann models for shocked and unshocked compressible fluids

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theoretical & Applied Mechanics Letters 2011年第5期1卷 60-63页

作者： Feng Chen,1 Aiguo Xu,2,Guangcai Zhang,2 and Yingjun Li 1,1) state key laboratory for GeoMechanics and Deep Underground Engineering,china university of Mining and Technology (Beijing),Beijing 100083,china 2) National key laboratory of computational Physics,Institute of Applied Physics and computational Mathematics,P.O.Box 8009-26,Beijing 100088,china National key laboratory of computational Physics Institute of Applied Physics and Computational Mathematics P. O. Box 8009-26 Beijing 100088 China

This paper constructs a new multiple relaxation time lattice Boltzmann model which is not only for the shocked compressible fluids,but also for the unshocked compressible *** make the model work for unshocked compressible fluids,a key step is to modify the collision operators of energy flux so that the viscous coefficient in momentum equation is consistent with that in energy equation even in the unshocked *** unnecessity of the modification for systems under strong shock is *** model is validated by some well-known benchmark tests,including thermal Couette flow,Riemann *** first system is unshocked and the latter is *** both systems,the Prandtl number effects are *** agreements are obtained between new model results and analytical ones.

关键词： lattice Boltzmann method compressible flows multiple-relaxation-time Prandtl number

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