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量子生命科学アーカイブ

2024-01-31

Publication 量子生命科学

Oxygen-evolving photosystem II structures during S1–S2–S3 transitions
2024-01-17

Publication 量子生命科学

Water oxidation utilizing a ruthenium complex featuring a phenolic moiety inspired by the oxygen-evolving centre (OEC) of photosystem II
2023-11-09

Publication 量子生命科学

Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation
2023-10-16

Publication 量子生命科学

The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations
2023-06-06

Publication 量子生命科学

化学反応における対称性の破れの理論（13） PSII の酸素発生サイトの分子システム構造と水挿入およびプロトン放出経路再訪
2022-09-14

Publication 量子生命科学

Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O–O bond formation
2022-08-11

Publication 量子生命科学

Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations
2022-06-02

Publication 量子生命科学

化学反応における対称性の破れの理論（12）：光合成水分解反応中間体の結合クラスター（DLPNO Coupled-Cluster（CC）SD（T0））計算
2022-02-04

Publication 量子生命科学

Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition
2022-01-14

Publication 量子生命科学

Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII