List of works - Mitsuo Shoji

A QM/MM study of the L-threonine formation reaction of threonine synthase: implications into the mechanism of the reaction specificity

scientific article published on 13 March 2014

Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II.

scientific article published on 30 December 2015

Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II

scientific article published on 15 June 2018

Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (U

scientific article published on 23 November 2020

First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface

scientific article published on 19 June 2019

Involvement of propionate side chains of the heme in circular dichroism of myoglobin: experimental and theoretical analyses

scientific article published on 07 January 2015

Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations

scientific article published on 10 May 2017

Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing

scientific article published on 05 May 2020

Photosubstitution Reaction of cis-[Ru(bpy)2(CH3CN)2]2+ and cis-[Ru(bpy)2(NH3)2]2+ in Aqueous Solution via Monoaqua Intermediate

scientific article published on 13 March 2019

Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

scientific article published on 26 May 2020

Roles of the Flexible Primary Coordination Sphere of the Mn4CaOx Cluster: What Are the Immediate Decay Products of the S3 State?

scientific article published in 2022

Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity

scientific article published on 11 March 2019

Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S2 to S3 Transition in the Oxygen-Evolving Complex of Photosystem II.

scientific article published on 6 October 2015

Structural Changes of the Trinuclear Copper Center in Bilirubin Oxidase upon Reduction

Substrate-mediated proton relay mechanism for the religation reaction in topoisomerase II.

scientific article published on 19 September 2013

Theoretical illumination of water-inserted structures of the CaMn4O5 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional ⬇️

scientific article published on 04 October 2012

Theoretical investigation of the magnetic interactions of Ni9 complexes

scientific article published on 05 April 2008

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV) O (NHCHCO ) : Scope and applicability of Heisenberg model

scientific article published on 20 October 2018

List of works by Mitsuo Shoji