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A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound

We estimated the redox potential of a model heme compound by using the combination of our density functionals with a computational scheme, which corrects the solvation energy to the normal solvent model. Among many density functionals, the LC-BOP12 functional gave the smallest mean absolute error of...

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Detalles Bibliográficos
Autores principales:	Matsui, Toru, Song, Jong-Won
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6412623/ https://www.ncbi.nlm.nih.gov/pubmed/30823577 http://dx.doi.org/10.3390/molecules24040819

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