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Fundamental Reaction Pathway and Free Energy Profile for Butyrylcholinesterase-Catalyzed Hydrolysis of Heroin 期刊论文
BIOCHEMISTRY, 2013, 卷号: 52, 期号: 37, 页码: 6467-6479
Authors:  Qiao, Yan;  Han, Keli;  Zhan, Chang-Guo;  Han KL(韩克利);  CHANG-GUO ZHAN
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Experimental observations of s-p coupling in copper dimer anions 期刊论文
PHYSICAL REVIEW A, 2013, 卷号: 88, 期号: 3, 页码: 033413
Authors:  Liu, Benkang;  Wang, Yanqiu;  Wang, Li;  Wang L(王利)
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First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals 期刊论文
CHEMPHYSCHEM, 2013, 卷号: 14, 期号: 11, 页码: 2579-2588
Authors:  Huang, Jin-Dou;  Wen, Shu-Hao;  Huang JD(黄金斗);  Wen SH(温书豪)
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Anisotropy  Charge Transfer  First-principles Calculations  Heterocycles  Oligomers  
A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame 期刊论文
JOURNAL OF MATHEMATICAL CHEMISTRY, 2013, 卷号: 51, 期号: 5, 页码: 1293-1299
Authors:  Li, Wenliang;  Han, Keli;  Li WL(李文亮)
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Mctdhf  Two Electrons Integrals  Finite Basis Representation  Discrete Variable Representation  Gaussian Quadrature Integrals  Nature Potential Approximation  
Accurate Study on the Quantum Dynamics of the He + HeH+ (X1Σ+) Reaction on A New ab Initio Potential Energy Surface for the Lowest 11A′ Electronic Singlet State 期刊论文
Journal of Physical Chemistry A, 2013, 卷号: 117, 页码: 1406
Authors:  许文武;  张佩宇
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STEREODYNAMICS, MASS EFFECT AND DOCKING FROM O(3P)+HD →OH +D AT Ecol=0:4-1.0 eV AND O(3P)+HD →OD+H AT Ecol=0:5-1.0 eV 期刊论文
Journal of Theoretical and Computational Chemistry, 2013, 卷号: 12, 期号: 1, 页码: 1250104
Authors:  赵(吴)为克
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Intensity Enhancement in Attosecond Pulse Generation 期刊论文
IEEE JOURNAL OF QUANTUM ELECTRONICS, 2012, 卷号: 48, 期号: 11, 页码: 1462-1466
Authors:  Feng, Liqiang;  Chu, Tian-Shu;  Chu TS(楚天舒)
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Attosecond Pulse Enhancement  High-order Harmonic Generation (Hhg)  Nonlinear Optics  
Anisotropic Charge Transport in Bisindenoanthrazoline-Based n-Type Organic Semiconductors 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 卷号: 116, 期号: 26, 页码: 13858-13864
Authors:  Zhang, Xiao-Yu;  Zhao, Guang-Jiu;  Zhao GJ(赵广久)
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Recent density functional theory model calculations of drug metabolism by cytochrome P450 期刊论文
COORDINATION CHEMISTRY REVIEWS, 2012, 卷号: 256, 期号: 11-12, 页码: 1137-1150
Authors:  Li, Dongmei;  Wang, Yong;  Han, Keli;  Han KL(韩克利)
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Density Functional Theory  Compound i  Hydrogen Atom Transfer  Two-state Reactivity  
Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories 期刊论文
CENTRAL EUROPEAN JOURNAL OF PHYSICS, 2012, 卷号: 10, 期号: 2, 页码: 253-270
Authors:  Xu, Wenwu;  Zhao, Guangjiu;  Zhao GJ(赵广久)
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Stereodynamics  Quasi-classical Trajectory  Alignment And Orientation  Mixed Quantum-classical Method  Vector Correlation