Current approaches to predicting molecular organic crystal structures
Current approaches to predicting molecular organic crystal structures
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DOI：
10.1080/0889311x.2010.517526
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发表时间：
2011-01-01
影响因子：
3
通讯作者：
Day, Graeme M.
中科院分区：
文献类型：
--
作者：
Day, Graeme M.
在开发用于预测给定化合物的晶体结构的方法方面已经投入了相当大的努力，理想地仅从分子的结构式开始。可靠的计算预测在材料化学的许多领域都具有重要价值，从设计具有新特性的材料到避免工业重要分子在开发后期出现不希望的形式变化。本文综述了晶体结构预测的方法，特别着重介绍了最常用的方法--整体晶格能最小化法。突出的进展和目前的局限性，参考文献中的例子和盲测的结果，客观地监测该领域的发展。
Considerable effort has been invested in developing methods for predicting the crystalline structure(s) of a given compound, ideally starting from no more than a structural formula of the molecule. Reliable computational predictions would be of great value in many areas of materials chemistry, from the design of materials with novel properties to the avoidance of an undesirable change of form in the late stages of development of an industrially important molecule. Methods used in crystal structure prediction are reviewed, with particular focus on the most common approach - global lattice energy minimization. Progress and current limitations are highlighted, with reference to examples from the literature and the results of blind tests organized to objectively monitor developments in the field.