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
收藏
页码：5797 / 5890
页数：94
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