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

[Image: see text] 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, com...

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Detalles Bibliográficos
Autores principales:	Vogiatzis, Konstantinos D., Polynski, Mikhail V., Kirkland, Justin K., Townsend, Jacob, Hashemi, Ali, Liu, Chong, Pidko, Evgeny A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2018
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6396130/ https://www.ncbi.nlm.nih.gov/pubmed/30376310 http://dx.doi.org/10.1021/acs.chemrev.8b00361

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