Ab initio prediction of polymorphs

被引：54

作者：

Leusen, FJJ

机构：

[1] Molecular Simulations Ltd., 240 / 250 The Quorum, Cambridge CB5 8RE, Barnwell Road

来源：

JOURNAL OF CRYSTAL GROWTH | 1996年 / 166卷 / 1-4期

关键词：

D O I：

10.1016/0022-0248(96)00099-1

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The prediction of possible crystal structures from first principles, i.e. using only the molecular structure as a starting point, is still controversial. Recently, an approach to solving this crystal packing problem has been proposed. A brief outline of the methodology, the most important limitations, and several applications are presented here.

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页码：900 / 903

页数：4

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