Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Computational chemistry provides a versatile toolbox for studying mechanistic details of catalytic reactions and holds promise to deliver practical strategies to enable the rational in silico catalyst design. The versatile reactivity and nontrivial electronic structure effects, common for systems ba...

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Bibliographic Details

Published in:	Chemical reviews Vol. 119; no. 4; p. 2453
Main Authors:	Vogiatzis, Konstantinos D, Polynski, Mikhail V, Kirkland, Justin K, Townsend, Jacob, Hashemi, Ali, Liu, Chong, Pidko, Evgeny A
Format:	Journal Article
Language:	English
Published:	United States 27.02.2019
ISSN:	1520-6890, 1520-6890
Online Access:	Get more information
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