A major advance in crystal structure prediction

被引：279

作者：

Neumann, Marcus A. ^{[2
]}

Leusen, Frank J. J. ^{[1
]}

Kendrick, John ^{[1
]}

机构：

[1] Univ Bradford, Inst Pharmaceut Innovat, Bradford BD7 1DP, W Yorkshire, England

[2] Avantgarde Mat Simulat, F-78100 St Germain En Laye, France

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2008年 / 47卷 / 13期

关键词：

crystal engineering; crystal structure prediction; density functional calculations; molecular mechanics; polymorphism;

D O I：

10.1002/anie.200704247

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A crystal ball? A new method for crystal structure prediction combines a tailor-made force field with a density functional theory method incorporating a van der Waals correction for dispersive interactions. In a blind test, the method predicts the correct crystal structure for all four compounds, one of which is a cocrystal. The picture shows the predicted structure of one of the compounds in green and the experimental structure in blue. (Figure Presented). © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：2427 / 2430

页数：4

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