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Annual reports in computational chemistry最新文献

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Chapter 7 Achieving a Holistic Web in the Chemistry Curriculum 第七章实现化学课程的整体网络
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03007-1
H. Rzepa
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引用次数: 0
Chapter 9 An Active Database Approach to Complete Rotational–Vibrational Spectra of Small Molecules 第九章小分子旋转-振动谱的主动数据库方法
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03009-5
A. Császár, G. Czakó, T. Furtenbacher, E. Mátyus
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引用次数: 43
Chapter 1 Molecular Simulations of pH-Mediated Biological Processes 第一章ph介导的生物过程的分子模拟
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03001-0
Jana Khandogin, C. Brooks
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引用次数: 5
Chapter 5 Linear Quantitative Structure–Activity Relationships for the Interaction of Small Molecules with Human Cytochrome P450 Isoenzymes 第五章小分子与人细胞色素P450同工酶相互作用的线性定量构效关系
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03005-8
T. Fox, Jan M. Kriegl
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引用次数: 6
Chapter 6 Observations on Crystallographic Education 第六章结晶学教育观察
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03006-X
P. Fanwick
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引用次数: 4
Chapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set Limit 第十一章系统收敛于完全基集极限的高斯基集
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03011-3
K. Peterson
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引用次数: 42
Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions 第十章有效片段电位:预测分子间相互作用的一般方法
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03010-1
M. Gordon, L. Slipchenko, Hui Li, Jan H. Jensen
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引用次数: 166
Chapter 4 Alchemical Free Energy Calculations: Ready for Prime Time? 第4章炼金术自由能计算:准备好了吗?
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03004-6
M. Shirts, D. Mobley, J. Chodera
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引用次数: 150
Chapter 3 Fishing for Functional Motions with Elastic Network Models 第三章用弹性网络模型寻找功能运动
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03003-4
A. Rader
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引用次数: 0
Chapter 8 The Role of Long-Time Correlation in Dissipative Adsorbate Dynamics on Metal Surfaces 第八章:金属表面耗散吸附动力学中长时间相关的作用
Annual reports in computational chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1574-1400(07)03008-3
Jeremy M Moix, R. Hernandez
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引用次数: 1
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