Organic crystal structure prediction and its application to materials design
Organic crystal structure prediction and its application to materials design
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DOI：
10.1557/s43578-022-00698-9
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发表时间：
2022-09
影响因子：
2.7
通讯作者：
Qiangyu Zhu;Shinnosuke Hattori
中科院分区：
文献类型：
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作者：
Qiangyu Zhu;Shinnosuke Hattori
近年来，有机固体模型的研究取得了长足的进步。计算机模拟越来越多地通过设计塑造了新的有机材料领域。基于强大的探索性算法和精确的能量模型，通过计算结构预测发现新的有机晶体是可能的。在这篇综述中，我们从描述晶体堆积的几个关键早期概念开始，然后介绍了最新的有机晶体结构预测的计算技术。最后，对剩余的技术挑战、功能材料筛选和软件开发进行了展望。有理由预计，在不久的将来，准确的预测性计算建模可以在比实验室合成和表征所需的时间短得多的时间内完成。图形摘要
In recent years, substantial progress has been made in the modeling of organic solids. Computer simulation has been increasingly shaping the area of new organic materials by design. It is possible to discover new organic crystals by computational structure prediction, based on the combination of powerful exploratory algorithms and accurate energy modeling. In this review, we begin with several key early concepts in describing crystal packing, and then introduce the recent state-of-the-art computational techniques for organic crystal structure prediction. Perspectives on the remaining technical challenges, functional materials screening and software development are also discussed in the end. It is reasonable to expect that, in the near future, accurate predictive computational modeling can be accomplished within a time frame that is appreciably shorter than that needed for the laboratory synthesis and characterization. Graphical abstract