Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems

We applied our analysis, based on a linear response function of density and spin density, to two typical transition metal complex systems-the reaction centers of P450, and oxygen evolving center in Photosystem II, both of which contain open-shell transition metal ions. We discuss the relationship be...

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Detalles Bibliográficos
Autores principales: Kitakawa, Colin K., Maruyama, Tomohiro, Oonari, Jinta, Mitsuta, Yuki, Kawakami, Takashi, Okumura, Mitsutaka, Yamaguchi, Kizashi, Yamanaka, Shusuke
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6412466/
https://www.ncbi.nlm.nih.gov/pubmed/30823580
http://dx.doi.org/10.3390/molecules24040821

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