期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 24, 期 2, 页码 111-120出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2005.05.004
关键词
electron density; quantum chemical topology; atoms; bonds; graphical user interface; interatomic surface; atoms in molecules
In this article, we describe and apply an algorithm that visualizes atoms and bonds in molecules and van der Waals complexes, based on the topology of the electron density. The theory of quantum chemical topology defines both atoms and bonds via a single consistent procedure, and enables the association of an atomic shape with an atomic property (charge, dipole moment, volume,...). Special attention is paid to the bridging of gaps arising in interatomic surfaces, in the presence of ring critical points or high ellipticity. This algorithm, in conjunction with the graphical user interface of the computer program MORPHY enables robust and efficient rendering of complicated interatomic surfaces, as found in larger systems. (c) 2005 Elsevier Inc. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据