A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?

被引：107

作者：

Poree, Carl ^{[1
]}

Schoenebeck, Franziska ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Organ Chem, Landoltweg 1, D-52074 Aachen, Germany

来源：

ACCOUNTS OF CHEMICAL RESEARCH | 2017年 / 50卷 / 03期

关键词：

PREDICTION;

D O I：

10.1021/acs.accounts.6b00606

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Efficient and selective catalysis lies at the heart of much of chemistry, enabling the synthesis of molecules and materials with enormous societal and technological impact. Modern in silico tools should allow us to develop new catalysts faster and better than ever before; this contribution discusses the feasibility and potential of computational catalyst design.

引用

页码：605 / 608

页数：4

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