Reviews in Computational Chemistry最新文献_第2页

Brittle Fracture: From Elasticity Theory to Atomistic Simulations 脆性断裂:从弹性理论到原子模拟

Reviews in Computational Chemistry Pub Date : 2010-09-23 DOI: 10.1002/9780470890905.CH1

S. Giordano, A. Mattoni, L. Colombo

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引用次数: 13

Semiclassical Bohmian Dynamics 半经典波西米亚动力学

Reviews in Computational Chemistry Pub Date : 2010-09-23 DOI: 10.1002/9780470890905.CH6

Sophya Garashchuk, V. Rassolov, O. Prezhdo

引用次数: 21

Molecular Detailed Simulations of Lipid Bilayers 脂质双层的分子详细模拟

Reviews in Computational Chemistry Pub Date : 2010-09-23 DOI: 10.1002/9780470890905.CH5

M. Berkowitz, J. Kindt

引用次数: 5

Computing Free Volume, Structural Order, and Entropy of Liquids and Glasses 计算液体和玻璃的自由体积、结构顺序和熵

Reviews in Computational Chemistry Pub Date : 2007-04-30 DOI: 10.1002/9780470189078.CH3

J. Mittal, W. P. Krekelberg, J. Errington, Thomas M Truskett

引用次数: 4

Transition metal and actinide containing systems studied with multiconfigurational quantum chemical methods 用多构型量子化学方法研究了含过渡金属和锕系元素的体系

Reviews in Computational Chemistry Pub Date : 2007-04-30 DOI: 10.1002/9780470189078.CH6

L. Gagliardi

引用次数: 4

Variational Transition State Theory with Multidimensional Tunneling 多维隧穿的变分跃迁态理论

Reviews in Computational Chemistry Pub Date : 2007-02-14 DOI: 10.1002/9780470116449.CH3

A. Fernández-Ramos, Benjamin A. Ellingson, B. Garrett, D. Truhlar

{"title":"Variational Transition State Theory with Multidimensional Tunneling","authors":"A. Fernández-Ramos, Benjamin A. Ellingson, B. Garrett, D. Truhlar","doi":"10.1002/9780470116449.CH3","DOIUrl":"https://doi.org/10.1002/9780470116449.CH3","url":null,"abstract":"This review describes the application of variational transition state theory (VTST) to the calculation of chemical reaction rates. In 1985 two of us, together with Alan D. Isaacson, wrote a book chapter on this subject entitled “Generalized Transition State Theory” for the multi-volume series entitled Theory of Chemical Reaction Dynamics.1 Since that time, variational transition state theory has undergone important improvements due mainly to the ability of this theory to adapt to more challenging problems. For instance, the 1985 chapter mainly describes the application of VTST to bimolecular reactions involving 3–6 atoms, which were the state-of-the-art at that moment. The study of those reactions by VTST dynamics depended on the construction of an analytical potential energy surface (PES). Nowadays, thanks to the development of more efficient algorithms and more powerful computers, the situation is completely different, and most rate calculations are based on “on the fly” electronic structure calculations, which together with hybrid approaches, like combined quantum mechanical molecular mechanical methods (QM/MM), allow researchers to apply VTST to systems with hundreds or even tens of thousands of atoms. Three other major advances since 1985 are that transition state dividing surfaces can now be defined much more realistically, more accurate methodsmore » have been developed to include multidimensional quantum mechanical tunneling into VTST, and the theory has also been extended to reactions in condensed phases.« less","PeriodicalId":51148,"journal":{"name":"Reviews in Computational Chemistry","volume":"23 1","pages":"125-232"},"PeriodicalIF":0.0,"publicationDate":"2007-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470116449.CH3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51147667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 214

Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials 量子力学与分子力学联合势的方法与应用

Reviews in Computational Chemistry Pub Date : 2007-01-05 DOI: 10.1002/9780470125847.CH3

Jiali Gao

引用次数: 168

Nonequilibrium Molecular Dynamics 非平衡分子动力学

Reviews in Computational Chemistry Pub Date : 2007-01-05 DOI: 10.1002/9780470125915.CH5

C. Mundy, S. Balasubramanian, K. Bagchi, M. Tuckerman, G. Martyna, M. Klein

引用次数: 12

Sensitivity Analysis in Biomolecular Simulation 生物分子模拟中的敏感性分析

Reviews in Computational Chemistry Pub Date : 2007-01-05 DOI: 10.1002/9780470125892.CH6

Chung F. Wong, Thomas S. Thacher, H. Rabitz

引用次数: 6

Treatment of Counterions in Computer Simulations of DNA 计算机模拟DNA中反离子的处理

Reviews in Computational Chemistry Pub Date : 2007-01-05 DOI: 10.1002/9780470125885.CH6

G. Ravishanker, P. Auffinger, David R. Langley, B. Jayaram, Matthew A. Young, David L. Beveridge

引用次数: 19