Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field

被引：175

作者：

Akimov, Alexey V. ^{[1
]}

Prezhdo, Oleg V. ^{[1
]}

机构：

[1] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA

来源：

CHEMICAL REVIEWS | 2015年 / 115卷 / 12期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL-THEORY; MOLECULAR-DYNAMICS SIMULATIONS; EXTENDED HUCKEL THEORY; POTENTIAL-ENERGY SURFACES; EMBEDDED-ATOM-METHOD; ELECTRONIC-STRUCTURE CALCULATIONS; CHARGE EQUILIBRATION METHOD; AB-INITIO CALCULATIONS; ELECTRONEGATIVITY EQUALIZATION METHOD; TEMPERATURE-ACCELERATED DYNAMICS;

D O I：

10.1021/cr500524c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：5797 / 5890

页数：94

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