Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters

机译：苯稀有气体团簇的原子键加成势

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In the process of constructing a realistic a priori modeling of the solvation processes of the benzene molecule we have carried out a systematic comparison of the popular atom atom representation of the interaction with the recently proposed atom bond model for the series of benzene-rare gas systems. Calculated static and dynamic properties of this family of systems are discussed.

机译：在构建实际的苯分子的溶剂化过程的先验模型的过程中，我们已经对一系列稀有气体系统的流行原子原子表示与最近提出的原子键模型进行了系统比较，。讨论了该系列系统的静态和动态属性计算。

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来源
《International Conference on Computational Science and Its Applications(ICCSA 2006) pt.1; 20060508-11; Glasgow(GB)》|2006年|P.721-730|共10页
会议地点 Glasgow(GB)
作者
Margarita Alberti; Antonio Lagana; Fernando Pirani; Massimiliano Porrini; David Cappelletti;
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作者单位

Departament de Quimica Fisica, CERQT, Parc Cientific, Universitat de Barcelona, Marti i Franques, 1. 08028 Barcelona, Spain;

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原文格式 PDF
正文语种 eng
中图分类计算技术、计算机技术;
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4. Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters [C] . Margarita Albertí, Antonio Laganà, Fernando Pirani, International Conference on Computational Science and Its Applications . 2006

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Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters

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