Výsledky vyhledávání - "Mitsutaka Okumura"

Akademický článek

Theoretical Study on Redox Potential Control of Iron-Sulfur Cluster by Hydrogen Bonds: A Possibility of Redox Potential Programming

Autor: Iori Era, Yasutaka Kitagawa, Natsumi Yasuda, Taigo Kamimura, Naoka Amamizu, Hiromasa Sato, Keigo Cho, Mitsutaka Okumura, Masayoshi Nakano

Publikováno v: Molecules, Vol 26, Iss 20, p 6129 (2021)

The effect of hydrogen bonds around the active site of Anabaena [2Fe-2S] ferredoxin (Fd) on a vertical ionization potential of the reduced state (IP(red)) is examined based on the density functional theory (DFT) calculations. The results indicate tha

Externí odkaz: https://doaj.org/article/4f691b95f2af41f7bc928083e8c37860

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Akademický článek

Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis

Autor: Yuki Mitsuta, Shusuke Yamanaka, Kizashi Yamaguchi, Mitsutaka Okumura, Haruki Nakamura

Publikováno v: Molecules, Vol 19, Iss 9, Pp 13358-13373 (2014)

We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electr

Externí odkaz: https://doaj.org/article/ae4388271f5843908c3e5d31587cc0fd

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Akademický článek

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

Autor: Colin K. Kitakawa, Tomohiro Maruyama, Jinta Oonari, Yuki Mitsuta, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi, Shusuke Yamanaka

Publikováno v: Molecules, Vol 24, Iss 4, p 821 (2019)

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 tra

Externí odkaz: https://doaj.org/article/4c6af32c2a124c75989316852402837f

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Akademický článek

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Autor: Kohei Tada, Tomohiro Maruyama, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka

Publikováno v: Molecules, Vol 24, Iss 3, p 505 (2019)

The aggregation of Au atoms onto a Au dimer (Au2) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projec

Externí odkaz: https://doaj.org/article/a3c30f02293f495dbaac056a28d0c012

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