Predicting crystal structures of organic compounds
Abstract
Currently, organic crystal structure prediction (CSP) methods are based on searching for the most thermodynamically stable crystal structure, making various approximations in evaluating the crystal energy. The most stable (global minimum) structure provides a prediction of an experimental crystal structure. However, depending on the specific molecule, there may be other structures which are very close in energy. In this case, the other...
Paper Details
Title
Predicting crystal structures of organic compounds
Published Date
Jan 1, 2014
Journal
Volume
43
Issue
7
Pages
2098 - 2111
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