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迈向基于 Hirshfeld 表面的分子间相互作用定量分析

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces.

作者信息

McKinnon Joshua J, Jayatilaka Dylan, Spackman Mark A

机构信息

School of Biomedical, Biomolecular & Chemical Sciences, University of Western Australia, Crawley, WA 6009, Australia.

出版信息

Chem Commun (Camb). 2007 Oct 7(37):3814-6. doi: 10.1039/b704980c.

DOI:10.1039/b704980c
PMID:18217656
Abstract

Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.

摘要

基于 Hirshfeld 表面的性质增强使得能够对各种类型分子间接触对晶体堆积的贡献进行定量比较。

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