Toru Matsui

发表

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.

N. Yoshida, H. Nakano, Y. Shigeta, 2018, Physical chemistry chemical physics : PCCP.

A density functional study on the pKa of small polyprotic molecules

K. Kamiya, Y. Shigeta, M. Nakano, 2014 .

A Simple scheme for estimating the pKa values of 5-substituted uracils

Y. Shigeta, A. Oshiyama, Toru Matsui, 2011 .

Multiple proton-transfer reactions in DNA base pairs by coordination of pt complex.

K. Hirao, Y. Shigeta, Toru Matsui, 2007, The journal of physical chemistry. B.

Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .

Transition state optimization based on approximate spin-projection (AP) method

Y. Kitagawa, M. Okumura, Toru Saito, 2009 .

Theoretical Estimation of Effect of Conjugation Length and Side Chain in Charge Recombination Process in Poly(para-phenylenevinylene)

Toru Matsui, K. Morihashi, Koharu Aikawa, 2016 .

DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex

Y. Kitagawa, M. Nakano, M. Okumura, 2015 .

Unique Photophysical Properties of 1,8-Naphthalimide Derivatives: Generation of Semi-stable Radical Anion Species by Photo-Induced Electron Transfer from a Carboxy Group

S. Ifuku, H. Izawa, H. Saimoto, 2021, ACS omega.

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

Toru Matsui, Y. Kanamaru, 2022, J. Comput. Chem..

DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex

Y. Kitagawa, M. Okumura, Toru Matsui, 2013 .

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

Y. Shigeta, Toru Matsui, Takeshi Baba, 2011, The journal of physical chemistry. A.

Estimation of effective exchange integral value of polyradical systems based on the band calculation

Y. Kitagawa, M. Okumura, Toru Saito, 2009 .

Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases

Y. Kitagawa, Y. Shigeta, M. Okumura, 2009 .

A Theoretical Study on Redox Potential and pKaof [2Fe-2S] Cluster Model from Iron-Sulfur Proteins

Y. Shigeta, Toru Matsui, I. Kurniawan, 2018, Bulletin of the Chemical Society of Japan.

Theoretical study on naphthobischalcogenadiazole conjugated polymer systems and C61 derivative as organic photovoltaic semiconductors

M. Sumita, Y. Imamura, Toru Matsui, 2018 .

Sequence dependent proton-transfer reaction in stacked GC pair I: The possibility of proton-transfer reactions

Y. Shigeta, Takeshi Sato, Toru Matsui, 2009 .

Characterization of Structure and Catalytic Activity of a Complex between Heme and an All Parallel-Stranded Tetrameric G-Quadruplex Formed from DNA/RNA Chimera Sequence d(TTA)r(GGG)dT

Yan Xu, Takumi Ishizuka, Yasuhiko Yamamoto, 2020 .

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

K. Hirao, Y. Shigeta, Toru Matsui, 2015, The journal of physical chemistry. B.

Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh2(CH3COO)4(L)2] (L = H2O, Free): Broken Symmetry Approach

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .

Influence of Pt complex binding on the guanine-cytosine pair : A theoretical study

Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao, 2006 .

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.

Y. Kitagawa, Y. Shigeta, M. Okumura, 2013, Journal of chemical theory and computation.

Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2010 .

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

K. Kamiya, Y. Shigeta, T. Sugimura, 2012, The journal of physical chemistry. A.

Temperature-Independent Stereoselectivity in Intramolecular Cycloaddition of Ketene Generated from Diazoester in Solution and in Vapor Phase: How Entropy Term Governs the Selectivity

K. Kamiya, Y. Shigeta, T. Sugimura, 2012 .

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

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2009, The journal of physical chemistry. A.

Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex

Y. Kitagawa, Y. Shigeta, M. Nakano, 2017 .

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

Y. Kitagawa, Y. Shigeta, M. Okumura, 2013, Dalton transactions.

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

Y. Shigeta, Toru Matsui, K. Morihashi, 2017, Journal of chemical theory and computation.

How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study.

S. Sakaki, M. Ehara, K. Ishimura, 2015, Journal of the American Chemical Society.

Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2009 .

A Theoretical Guideline for Designing Effective Host Materials Based on 4,4′-Bis(9-carbazolyl)-1,1′-biphenyl Derivatives for Blue Phosphorescent Devices

H. Kita, M. Sumita, Toru Matsui, 2017 .

Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models

N. Yoshida, H. Nakano, Y. Shigeta, 2021, J.

Theoretical studies on sulfur and metal cation (Cu(II), Ni(II), Pd(II), and Pt(II))-containing artificial DNA.

K. Hirao, Y. Kitagawa, Y. Shigeta, 2009, The journal of physical chemistry. B.

Solvation Energy of Proton: a Consistent Calculation Schemefor Acid Dissociation Constantsand Standard Hydrogen Electrode Potentials

Y. Shigeta, Toru Matsui, M. Shoji, 2016 .

An accurate density functional theory based estimation of pK(a) values of polar residues combined with experimental data: from amino acids to minimal proteins.

K. Kamiya, Y. Shigeta, Toru Matsui, 2012, Physical chemistry chemical physics : PCCP.

Metal-Assisted Proton Transfer in Guanine-Cytosine Pair: An Approach from Quantum Chemistry

K. Hirao, Y. Shigeta, Toru Matsui, 2012 .

Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds.

M. Boero, K. Kamiya, Y. Shigeta, 2014, The journal of physical chemistry letters.

Dynamic Quantum Isotope Effects on Multiple Proton-Transfer Reactions

K. Hirao, Y. Shigeta, Toru Matsui, 2008 .

Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions

K. Hirao, Y. Shigeta, K. Yamashita, 2010 .

A Practical Prediction of LogPo/w through Semiempirical Electronic Structure Calculations with Dielectric Continuum Model

Teruyuki Takahashi, Y. Shigeta, Toru Matsui, 2021, Bulletin of the Chemical Society of Japan.

Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems

Y. Kitagawa, M. Okumura, Toru Saito, 2013 .

Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems

Y. Kitagawa, M. Okumura, Toru Saito, 2012 .

Development of approximately spin projected energy derivatives for biradical systems

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .

Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory

Y. Kitagawa, Y. Shigeta, M. Okumura, 2011 .

Analyses of Thiophene-Based Donor–Acceptor Semiconducting Polymers toward Designing Optical and Conductive Properties: A Theoretical Perspective

I. Osaka, K. Takimiya, Y. Imamura, 2016 .

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

Y. Kitagawa, Y. Shigeta, M. Okumura, 2015, The journal of physical chemistry. A.

Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases

Y. Kitagawa, Y. Shigeta, M. Okumura, 2009 .

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

K. Hirao, Y. Shigeta, Toru Matsui, 2010, Physical chemistry chemical physics : PCCP.

Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products

K. Hirao, Y. Shigeta, Takeshi Sato, 2009 .

Theoretical Studies on Metal-Containing Artificial DNA Bases

Y. Shigeta, Toru Matsui, Hideaki Miyachi, 2012 .

Quantum Theory in Terms of Cumulant Variables

K. Hirao, Y. Shigeta, Toru Matsui, 2009 .

Estimation of Acid Dissociation Constants (pKa) of N-Containing Heterocycles in DMSO and Transferability of Gibbs Free Energy in Different Solvent Conditions

Y. Shigeta, Toru Matsui, K. Hengphasatporn, 2020 .

Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme

K. Kamiya, Y. Higuchi, Y. Shigeta, 2011 .

Consistent scheme for computing standard hydrogen electrode and redox potentials

Toru Matsui, Yasuteru Shigeta, Shigeyoshi Sakaki, 2013, J. Comput. Chem..

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

Y. Kitagawa, Y. Shigeta, M. Okumura, 2015, The journal of physical chemistry. A.