Inverse quantum chemistry: Concepts and strategies for rational compound design
Inverse quantum chemistry: Concepts and strategies for rational compound design
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逆量子化学：合理化合物设计的概念和策略
DOI：
10.1002/qua.24687
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发表时间：
2014
影响因子：
2.2
通讯作者：
M. Reiher
中科院分区：
文献类型：
--
作者：
Thomas Weymuth;M. Reiher
分子和材料的合理设计变得越来越重要。随着强大的计算机系统和复杂算法的出现，量子化学在设计过程中起着决定性的作用。虽然传统的量子化学方法预测预定义分子结构的性质，但逆量子化学的目标是找到具有一个或多个所需性质的结构。在此，我们回顾了迄今为止提出的逆量子化学方法，并讨论了它们的优点以及它们的缺点。© 2014 Wiley Periodicals，Inc.
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays a decisive role in the design process. While traditional quantum chemical approaches predict the properties of a predefined molecular structure, the goal of inverse quantum chemistry is to find a structure featuring one or more desired properties. Herein, we review inverse quantum chemical approaches proposed so far and discuss their advantages as well as their weaknesses. © 2014 Wiley Periodicals, Inc.