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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Vydané v:	Chemical reviews Ročník 119; číslo 4; s. 2453
Hlavní autori:	Vogiatzis, Konstantinos D, Polynski, Mikhail V, Kirkland, Justin K, Townsend, Jacob, Hashemi, Ali, Liu, Chong, Pidko, Evgeny A
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 27.02.2019
ISSN:	1520-6890, 1520-6890
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