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量子生命科学アーカイブ

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
2021-12-10

Publication 量子生命科学

Isolobal and isospin analogy between organic and inorganic open-shell molecules—Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis
2020-09-11

Publication 量子生命科学

A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O = O and O
2020-08-01

Publication 量子生命科学

Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems
2020-05-21

Publication 量子生命科学

Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing
2020-05-09

Publication 量子生命科学

Rapid no-wash labeling of PYP-tag proteins with reactive fluorogenic ligands affords stable fluorescent protein conjugates for long-term cell imaging studies
2020-04-14

Publication 量子生命科学

Tracking the 3D Rotational Dynamics in Nanoscopic Biological Systems
2020-02-19

Publication 量子生命科学

Theory of chemical bonds in metalloenzymes XXIII fundamental principles for the photo-induced water oxidation in oxygen evolving complex of photosystem II