A New Era for ab initio Molecular Crystal Lattice Energy Prediction

被引：33

作者：

Beran, Gregory J. O. ^{[1
]}

机构：

[1] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2015年 / 54卷 / 02期

基金：

美国国家科学基金会;

关键词：

ab initio calculations; crystal growth; electronic structure; polymorphism; solid-state structures; PHASE;

D O I：

10.1002/anie.201409823

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Chemical Equation Presented). From first principles: In recent studies the lattice energy of crystalline benzene was predicted with sub-kilojoule per mole accuracy. Fundamental to this success was the combination of a fragment approach with state-of-the-art electronic structure methods. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：396 / 398

页数：3

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