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List of works by Nobuaki Koga

A minimal implementation of the AMBER–GAUSSIAN interface for ab initio QM/MM‐MD simulation ⬇️

scientific article published on October 14, 2010

A model electronic Hamiltonian to describe low-lying d-d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3 ]2

scientific article published on 04 November 2020

Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation

scientific article published on 23 October 2018

Ferryl–Oxo Species Produced from Fenton’s Reagent via a Two-Step Pathway: Minimum Free-Energy Path Analysis ⬇️

scientific article published on November 27, 2012

Imine hydrosilylation using an iron complex catalyst: A computational study

scientific article published on 23 October 2018

Probing the Most Stable Isomer of Zirconium Bis(phenoxy-imine) Cation: A Computational Investigation.

scientific article published on 2 February 2018

Theoretical Study of Electron Transfer in Rhodobacter sphaeroides Reaction Center ⬇️

scientific article published on 07 October 2011

Theoretical Study of Fluorescence Spectra Utilizing the pKa Values of Acids in Their Excited States ⬇️

scientific article published on September 16, 2013

Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations ⬇️

scientific article published on 03 August 2011

Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the PO bond in phosphine oxides ⬇️

scientific article published on September 17, 2012

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