List of works - Toru Matsui

A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications.

scientific article published on 5 June 2013

A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound

scientific article published on 25 February 2019

A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

scientific article published on 01 November 2018

Accurate standard hydrogen electrode potential and applications to the redox potentials of vitamin C and NAD/NADH.

scientific article

Assessment of Methodology and Chemical Group Dependences in the Calculation of the pKa for Several Chemical Groups.

scientific article published in September 2017

Consistent scheme for computing standard hydrogen electrode and redox potentials

scientific article published on 24 August 2012

Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs.

scientific article published on 7 December 2009

Factor analysis of error in oxidation potential calculation: A machine learning study

scientific article published on 28 June 2022

Molecular Dynamics and Quantum Chemical Approach for the Estimation of an Intramolecular Hydrogen Bond Strength in Okadaic Acid

scientific article published on 17 July 2018

Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds

scientific article published on 21 March 2014

Spin contamination error in optimized geometry of singlet carbene ((1)A1) by broken-symmetry method

scientific article published on 01 December 2009

Structural origin of copper ion containing artificial DNA: a density functional study.

scientific article published on December 2008

Theoretical insight into stereoselective reaction mechanisms of 2,4-pentanediol-tethered ketene-olefin [2 + 2] cycloaddition

scientific article published on 23 January 2012

Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni(n) (n = 3, 5, 7) complexes.

scientific article published on 3 October 2013

Theoretical study on reaction mechanisms of nitrite reduction by copper nitrite complexes: toward understanding and controlling possible mechanisms of copper nitrite reductase

scientific article published on 16 April 2015

Theoretical study on reaction scheme of silver(I) containing 5-substituted uracils bridge formation

scientific article published on 08 July 2011

List of works by Toru Matsui