Challenges in computational organic chemistry

被引：9
|
作者：
Bachrach, Steven M. [1 ]
机构：
[1] Trinity Univ, Dept Chem, San Antonio, TX 78212 USA
来源：
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2014年 / 4卷 / 05期
关键词：
DENSITY-FUNCTIONAL THEORY; DIELS-ALDER REACTION; ENZYME DESIGN; DYNAMICS; SELECTIVITY; PREDICTION; MOLECULES; ALKANE; BONDS;
D O I：
10.1002/wcms.1185
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Despite tremendous progress over the past four decades, challenges remain in the field of computational organic chemistry. Challenges that are likely to be addressed in the near term include tackling the complexity of large configuration spaces, reactions where dynamic effects dictate product outcomes, design of enzymes to catalyze specific reactions, and the quest for a standard computational method. (C) 2014 JohnWiley & Sons, Ltd.
引用
收藏
页码：482 / 487
页数：6
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