Mitsuo Shoji - Publications

Desorption dynamics of interstellar molecule on amorphous solid water investigated by machine learning potential-based PaCS-MD simulation.

Journal: The Journal of chemical physics

Published: January 31, 2026

Density functional theory insights into the formation mechanisms and reaction rates of Strecker aldehydes.

Journal: RSC advances

Published: October 06, 2025

Enantioselective interactions of aminonitrile dimers.

Journal: Physical chemistry chemical physics : PCCP

Published: December 06, 2024

Calcium Binding Mechanism in TAT Rhodopsin.

Journal: The journal of physical chemistry. B

Published: July 16, 2024

Similarity between oxygen evolution in photosystem II and oxygen reduction in cytochrome c oxidase via proton coupled electron transfers. A unified view of the oxygenic life from four electron oxidation-reduction reactions.

Journal: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology

Published: June 26, 2024

A machine learning potential construction based on radial distribution function sampling.

Journal: Journal of computational chemistry

Published: June 10, 2024

A new small molecule DoNA binding to CAG repeat RNA.

Journal: Bioorganic & medicinal chemistry

Published: November 15, 2023

Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography.

Journal: Nature communications

Published: November 06, 2023

Origin of Homochirality in Amino Acids Induced by Lyman-α Irradiation in the Early Stage of the Milky Way.

Journal: Astrobiology

Published: September 22, 2023

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.

Journal: Molecules (Basel, Switzerland)

Published: August 31, 2023

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.

Journal: Photosynthesis research

Published: July 05, 2023

Enantioselective amino acid interactions in solution.

Journal: Physical chemistry chemical physics : PCCP

Published: May 22, 2023