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Computational comparison of reactions of CS2 with CHX center dot- (X = F, Cl, and Br). Do F, Cl, and Br substitutions effect differently? 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2015, 卷号: 14, 期号: 2
Authors:  Liang, Junxi;  Su, Qiong;  Zheng, Shijie;  Yu, Jing;  Geng, Zhiyuan
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Carbene Radical Anion  Reaction Mechanism  Density Functional Theory  
COMPARING FOLDING MECHANISMS OF DIFFERENT PRION PROTEINS BY G(o)over-bar MODEL 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 卷号: 12, 期号: 8
Authors:  Wu, Xue;  Fu, Ting;  Xiu, Zhi-Long;  Yin, Liu;  Wang, Jin-Guang;  Li, Guo-Hui
Favorite  |  View/Download:37/0  |  Submit date:2015/11/09
Prion Protein  Fold  Go Model  Cooperativity  Stability  
UNDERSTANDING THE MOLECULAR MECHANISM OF BINDING MODES OF AURORA A INHIBITORS BY LONG TIME SCALE GPU DYNAMICS 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 卷号: 12, 期号: 8, 页码: 1341003
Authors:  Fu, Ting;  Wu, Xue;  Xiu, Zhilong;  Wang, Jinguang;  Yin, Liu;  Li, Guohui;  Li GH(李国辉)
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Aurora a  Molecular Dynamics Simulations  Mm-pb/gbsa  
SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 卷号: 12, 期号: 1
Authors:  Li, Wenliang;  Wenwu, X.;  Keli, H.
Favorite  |  View/Download:11/0  |  Submit date:2015/11/09
Electron-electron Correlations  Multi-layer Mctdhf  Second Quantization Representation  Multi-electron Dynamics  
STEREODYNAMICS, MASS EFFECT AND DOCKING FROM O(P-3) + HD -> OH plus D AT E-col=0.4-1.0 eV AND O(P-3)+HD -> OD plus H AT E-col=0.5-1.0 eV 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 卷号: 12, 期号: 1
Authors:  Chao (Wu), Victor Wei-Keh
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Quasiclassical Trajectory (Qct) Calculation  Stereodynamics  Alignment  Rotational Angular Momentum  Polarization-dependent Differential Cross Section (Pddcs)  o Plus Hd Reaction  Mass Effect  Docking  Drug Modification  Drug Delivery  
SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 卷号: 12, 期号: 1
Authors:  Li, Wenliang;  Wenwu, X.;  Keli, H.
Favorite  |  View/Download:10/0  |  Submit date:2015/11/09
Electron-electron Correlations  Multi-layer Mctdhf  Second Quantization Representation  Multi-electron Dynamics  
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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COMPARING FOLDING MECHANISMS OF DIFFERENT PRION PROTEINS BY Go MODEL 期刊论文
Journal of Theoretical and Computational Chemistry, 2013, 卷号: 12, 期号: 8, 页码: 1341004
Authors:  Wu X(吴雪);  Fu T(付婷);  ZHI-LONG XIU;  LIU YIN;  JIN-GUANG WANG;  Li GH(李国辉)
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VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(D-2) + D-2 -> ND -> D REACTIVE SYSTEM 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2012, 卷号: 11, 期号: 5, 页码: 1005-1018
Authors:  Nie, Shanshan;  Chu, Tianshu
Favorite  |  View/Download:25/0  |  Submit date:2015/11/09
Qct Calculation  Pes  Isotope Effect  Stereo-dynamics  
FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2012, 卷号: 11, 期号: 3, 页码: 493-504
Authors:  Liu, Yu-Hui;  Zhou, Pan-Wang;  Zhou PW(周潘旺)
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The Photolysis Dynamics  9-fluorenol  Time-dependent Density Functional Theory