Ten years of experience in polymorph prediction: what next?

被引:79
|
作者
Gavezzotti, A [1 ]
机构
[1] Univ Milan, Dipartimento Chim Strutturale & Stereochim Inorga, I-20133 Milan, Italy
来源
CRYSTENGCOMM | 2002年 / 4卷
关键词
D O I
10.1039/b202063g
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Several issues in the computational prediction of polymorphic crystal structures are examined; the enthalpyforce field issue, the intra-intermolecular energy issue, the entropy issue, the temperature issue, the kinetic energy issue, and the kinetic-dynamic issue. Perspectives in the derivation of an absolute force field, based soley on molecular electron densities, are examined, together with its possible application to static and dynamic calculations, with an estimate of the investment and computational costs.
引用
收藏
页码:343 / 347
页数:5
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