Computational Catalysis-Past, Present, and Future

被引：83
作者：
Thiel, Walter [1 ]
机构：
[1] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2014年 / 53卷 / 33期
关键词：
biocatalysis; electronic structure; enantioselectivity; multiscale modeling; quantum chemistry; DENSITY-FUNCTIONAL THEORY; D(0)F(N) TRANSITION-METALS; ETHYLENE POLYMERIZATION; OLEFIN POLYMERIZATION; COUPLED-CLUSTER; ELECTRON CORRELATION; MOLECULAR-DYNAMICS; WAVE MECHANICS; THEORETICAL INVESTIGATIONS; PROPENE POLYMERIZATION;
D O I：
10.1002/anie.201402118
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The explosive growth of computational catalysis over the past two decades is reflected by the exponentially increasing number of citations. The Essay traces the historical development, illustrates the current state, and offers comments on the future perspectives of this field. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：8605 / 8613
页数：9
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