教員総覧 - 齋藤　徹 | 広島市立大学

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齋藤　徹

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広島市立大学情報科学部医用情報科学科

職種准教授

著書・論文歴
著書	Approximate spin projection for broken-symmetry method and its application" in Symmetry (Group Theory) and Mathematical Treatment in Chemistry (共著) 2018
著書	Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory” In Progess in Theoretical Chemistry and Physics (共著) 2012
著書	Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism” In Progess in Theoretical Chemistry and Physics (共著) 2012
著書	Electronic and Spin Structures of the CaMn4O5(H2O)4 Cluster in OEC of PSII Refined to 1.9 Å X-ray Resolution" Advances in Quantum Chemistry (共著) 2012
著書	“Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems” In Progess in Theoretical Chemistry and Physics (共著) 2012
著書	エネルギー科学における多階層連結コンピューティング (第4章、分担執筆) 2011/03/25
論文	Semi-empirical and machine learning-based prediction of site of metabolisms mediated by aldehyde oxidase Chemical Physics Letters 833,140942 (共著) 2023
論文	Unraveling Binding Mechanism and Stability of Urease Inhibitors: A QM/MM MD Study Molecules 28,2697 (共著) 2023
論文	開殻電子状態を有する生体高分子の分子シミュレーションアンサンブル 25,13-18頁 (単著) 2023
論文	QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease Journal of Physical Chemistry B 126,2087-2097頁 (共著) 2022
論文	Singlet O2 Oxidation of the Radical Cation versus the Dehydrogenated Neutral Radical of 9-Methylguanine in a Watson–Crick Base Pair. Consequences of Structural Context Journal of Physical Chemistry B 126,5458-5472頁 (共著) 2022
論文	Singlet O2 Reactions with Radical Cations of 8-Bromoguanine and 8-Bromoguanosine: Guided-Ion Beam Mass Spectrometric Measurements and Theoretical Treatments Journal of Physical Chemistry A 126 (1),68-79頁 (共著) 2022
論文	Spin-projected QM/MM Free Energy Simulations for Oxidation Reaction of Guanine in B-DNA by Singlet Oxygen ChemPhysChem 22,561-568頁 (共著) 2021
論文	Quantitative Assessment of Reparameterized PM6 (rPM6) for Hydrogen Abstraction Reactions Molecular Physics 114,e1700313 (共著) 2020
論文	Singlet-Triplet Energy Gaps in Binuclear Copper Complexes and Organic Diradicals by Approximate Spin Projected Spin-unrestricted Coupled Cluster Method Chemistry Letters 48,1441-1444頁 (共著) 2019
論文	UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model Journal of Computational Chemistry 40,333-341頁 (共著) 2019
論文	A Bis(μ-oxido)dinickel(III) Complex with a Triplet Ground State Angewandte Chemie International Edition 57,7640-7643頁 (共著) 2018
論文	Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results Molecules 23,3332-1-3332-17頁 (共著) 2018
論文	rPM6 Parameters for Phosphorous and Sulfur Containing Open-Shell Molecules Molecular Physics 116,602-610頁 (共著) 2018
論文	Transition State Search Using rPM6: Iron- and Manganese-catalyzed Oxidation Reactions as a Test Case Bulletin of the Chemical Society of Japan 91,1377-1389頁 (共著) 2018
論文	近似スピン射影法の開発と多核遷移金属錯体の電子状態・分子構造・物性解明への展開 Bulletin of Japan Society of Coordination Chemistry (Accounts) 71,57-68頁 (共著) 2018
論文	Assessment of Semi-empirical Molecular Orbital Calculations for Describing Magnetic Interactions Polyhedron 136,52-57頁 (共著) 2017
論文	Density functional study of the magneto-structural correlations of manganese complexes, [Mn2O2Hn(salpn)2]+(2-n) (n=0-2) from the viewpoint of the protonation modes of the bridging oxygen anions Polyhedron 136,102-109頁 (共著) 2017
論文	Full-valence Density Matrix Renormalization Group Calculations on meta-Benzyne, Based on Unrestricted Natural Orbitals Revisit of Seamless Continuation from Broken-symmetry to Symmetry-adapted Models for Diradicals Molecular Physics 115 (17-18),2267-2284頁 (共著) 2017
論文	Heterogeneous Catalase-like Activity of Gold(I)-Cobalt(III) Metallosupramolecular Ionic Crystals Chemical Science 8,2671-2676頁 (共著) 2017
論文	Quantum Mechanics Study on Synthetic Model of Copper-containing Quercetin 2,4-Dioxygenase Polyhedron 136,46-51頁 (共著) 2017
論文	rPM6 Parameters for Manganese and Application to Transition State Search for Oxidation Reactions of Cyclohexene by Manganese(IV)-Oxo Species Chemistry Letters 46 (10),1567-1569頁 (共著) 2017
論文	Theoretical Study of Magnetic Interaction in Pyrazole-bridged Dinuclear Cu(II) Complex Polyhedron 136,132-135頁 (共著) 2017
論文	UNO DMRG CASCI Calculations of Effective Exchange Integrals for m-Phenylene-bis-methylene Spin Clusters Molecular Physics 115 (17-18),2154-2167頁 (共著) 2017
論文	Nearsightedness-related indices of finite systems based on linear response function:one dimensional cases Molecular Physics 114,380-388頁 (共著) 2016
論文	QM/MM Study of Hydrolysis of Arginine Catalyzed by Arginase Molecular Physics 114,431-439頁 (共著) 2016
論文	Reparameterization of PM6 Applied to Organic Diradical Molecules Journal of Physical Chemistry A 120,8750-8760頁 (共著) 2016
論文	Theoretical Investigation for Hetero-junction Effects in Polymer-stabilized Au Nano-cluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA Chemistry Letters 45,344-346頁 (共著) 2016
論文	Theoretical studies on the magnetic and conductive properties of crystals containing open-shell trioxotriangulene radicals Bulletin of Chemical Society of Japan 89,315-333頁 (共著) 2016
論文	Computational Study of Catalytic Reaction of Quercetin 2,4-Dioxygenase Journal of Physical Chemistry B 119,6952-6962頁 (共著) 2015
論文	First Principle Calculations of Effective Exchange Integrals: Comparison between SR (BS) and MR Computational Results AIP Conference Proceedings 1642,15-19頁 (共著) 2015
論文	Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surfacee Bulletin of Chemical Society of Japan 88,149-161頁 (共著) 2015
論文	Quantum Mechanics/Molecular Mechanics Study of Oxygen Binding in Hemocyanin Journal of Physical Chemistry B 118,5034-5043頁 (共著) 2014
論文	Combination of Approximate Spin-projection and Spin-restricted Calculations Based on ONIOM Method for Geometry Optimization of Large Biradical Systems International Journal of Quantum Chemistry 113,290-295頁 (共著) 2013
論文	Full geometry optimizations of the mixed-valence CaMn4O4X(H2O)4 (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations International Journal of Quantum Chemistry 113,525-541頁 (共著) 2013
論文	The Nature of Chemical Bonds of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II. Jahn-Teller Distortion and Its Suppression by Ca Doping in Cubane Structures International Journal of Quantum Chemistry 113,453-473頁 (共著) 2013
論文	Analytical Gradients for Density Functional Calculations with Approximate Spin Projection Journal of Physical Chemistry A 116,10864-10869頁 (共著) 2012
論文	Does B3LYP Correctly Describe Magnetism of Manganese Complexes with Various Oxidation Numbers and Various Structural Motifs Chemical Physics Letters 519-520,134-140頁 (共著) 2012
論文	Performance of the Coupled Cluster and DFT Methods for Through-space Magnetic Interactions of Nitroxide Dimer Chemical Physics Letters 542,19-25頁 (共著) 2012
論文	Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn4O5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution International Journal of Quantum Chemistry 112,253-276頁 (共著) 2012
論文	Structure and Reactivity of the Mixed-Valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 Clusters at Oxygen Evolution Complex of Photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) Calculations International Journal of Quantum Chemistry 112,321-343頁 (共著) 2012
論文	Theory of chemical bonds in metalloenzymes - Manganese oxides clusters in the oxygen evolution center AIP Conference Proceedings 1504,63-79頁 (共著) 2012
論文	Theory of Chemical Bonds in Metalloenzymes XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction International Journal of Quantum Chemistry 112,121-135頁 (共著) 2012
論文	Vibrational Frequency without Spin Contamination Error - Approximately Spin-Projected Force Constant AIP Conference Proceedings 1504,879-882頁 (共著) 2012
論文	Ab initio study of magnetic interactions of manganese-oxo clusters Polyhedron 30,3256-3261頁 (共著) 2011
論文	Broken-Symmetry Natural Orbital (BSNO)-Mk-MRCC Study on the Exchange Coupling in the Binuclear Copper(II) Compounds Chemical Physics Letters 505,11-15頁 (共著) 2011
論文	Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green’s Function-Based Elastic Scattering Theory Bulletin of Chemical Society of Japan 84,366-375頁 (共著) 2011
論文	Labile Electronic and Spin States of the CaMn4O5 Cluster in the PSII System Refined to 1.9 Å X-ray Resolution. UB3LYP Computational Results Chemical Physics Letters 506,98-103頁 (共著) 2011
論文	Modification of MOF Catalysts by Manipulation of Counter-ions: Experimental and Theoretical Studies of Photochemical Hydrogen Production from Water over Microporous Diruthenium (II, III) Coordination Polymers Supramolecular Chemistry 23,287-296頁 (共著) 2011
論文	Possible Mechanisms for the O-O Bond Formation in Oxygen Evolution Reaction at the CaMn4O5(H2O)4 Cluster of PSII Refined to 1.9 Å X-ray Resolution Chemical Physics Letters 511,138-145頁 (共著) 2011
論文	Potential Energy Curve for Ring-Opening Reactions: Comparison between Broken-Symmetry and Multireference Coupled Cluster Methods Journal of Physical Chemistry A 115,5625-5631頁 (共著) 2011
論文	Singlet-Triplet Energy Gap for Trimethylenemethane, Oxyallyl Diradical and Related Species: Single and Multi-reference Computational Results Theoretical Chemistry Accouts 130,739-748頁 (共著) 2011
論文	Symmetry and Broken Symmetry in Molecular Orbital Description of Unstable Molecules IV. Comparison between Single- and Multi-reference Computational Results for Antiaromtic Molecules Theoretical Chemistry Accouts 130,749-763頁 (共著) 2011
論文	Theoretical Studies on the Electronic Structure of the Synthetic Complex of Soluble Methanemonooxygenase Intermediate Q Supramol. Chem. 23,83-87頁 (共著) 2011
論文	Theoretical Studies on the Structural and Magnetic Property of Arginase Active Site Supramol. Chem. 23,22-28頁 (共著) 2011
論文	Theoretical Study of Absorption Spectrum of Dirhodium Tetracarboxylate Complex [Rh2(CH3COO)44 (H2O)2] in queous solution revisited Supramolecular Chemistry 23,329-336頁 (共著) 2011
論文	Theoretical Study of Intra- and Inter-Chain Magnetic Interactions in [Ni(chxn)2Br]Br2 Polyhedron 30,3116-3120頁 (共著) 2011
論文	Theoretical Study on Adsorption Phenomena onto Simple Aromatic Hydrocarbon Molecules Polyhedron 30,3249-3255頁 (共著) 2011
論文	A Broken-Symmetry Study on the Automerization of Cyclobutadiene. Comparison with UNO- and DNO-MRCC Methods Chemical Physics Letters 498,253-258頁 (共著) 2010
論文	Development of Approximately Spin Projected Energy Derivatives for Biradical Systems International Journal of Quantum Chemistry 110,3053-3060頁 (共著) 2010
論文	MkMRCC, AP-UCC and AP-UBD Approaches to 1,n-didehydro Polynene Diradicals: The Nature of Through-bond Exchange Interactions Molecular Physics 108,2559-2578頁 (共著) 2010
論文	MkMRCC, AP-UCC, AP-UBD Calculations of Didehydronated Species: Comparison among Calculated Through-bond Effective Exchange Integrals for Diradicals Molecular Physics 108,2533-2541頁 (共著) 2010
論文	Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile Journal of Physical Chemistry A 114,12116-12123頁 (共著) 2010
論文	Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by Approximate Spin-projection (AP) Method. Comparison with Multi-reference Coupled-cluster (MRCC) Calculations Journal of Physical Chemistry A 114,7967-7974頁 (共著) 2010
論文	Sequence-dependent Proton-transfer Reaction in Stacked GC pair III: The Influence of Proton transfer to Conductivity International Journal of Quantum Chemistry 110,2221-2230頁 (共著) 2010
論文	Theoretical Studies of the Effect of Orientation of Ligands and Spin Contamination Error on the Chemical Bonding in the FeO2 Core in OxyMyoglobin Journal of Molecular Structure (THEOCHEM) 954,98-104頁 (共著) 2010
論文	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 Bulletin of Chemical Society of Japan 83,1481-1488頁 (共著) 2010
論文	Theory of Chemical Bonds in Metalloenzymes XIV. Correspondence between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species International Journal of Quantum Chemistry 110,2955-2981頁 (共著) 2010
論文	Theory of Chemical Bonds in Metalloenzymes XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex International Journal of Quantum Chemistry 110,3101-3128頁 (共著) 2010
論文	UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to diradical systems International Journal of Quantum Chemistry 110,3015-3026頁 (共著) 2010
論文	Which Hybrid GGA DFT is Suitable for Cu2O2 Systems If the Spin Contamination Error is Removed? Chemical Physics 368,1-6頁 (共著) 2010
論文	Approximately Spin Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F2 and Singlet O2 International Journal of Quantum Chemistry 109,3641-3648頁 (共著) 2009
論文	BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects International Journal of Quantum Chemistry 109,3315-3324頁 (共著) 2009
論文	Estimation of Effective Exchange Integral Value of Polyradical Systems Based on the Band Calculation International Journal of Quantum Chemistry 109,3632-3640頁 (共著) 2009
論文	Extended Hartree-Fock Theory of Chemical Reactions IX. Diradical and Perepoxide Mechanisms for Oxygenations of Ethylene with Molecular Oxygen and Iron-oxo Species are Revisited International Journal of Quantum Chemistry 109,3745-3766頁 (共著) 2009
論文	Spin Contamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method Journal of Physical Chemistry A 113,15041-15046頁 (共著) 2009
論文	Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules III. The Nature of Chemical Bonds of Spin Frustrated Systems Journal of Physical Chemistry A 113,15281-15297頁 (共著) 2009
論文	Theoetical Investigation of the Interaction between Oxygen Molecules and Small Au Clusters Using Approximately Spin-projected Geometry Optimization (AP-opt) Method Catalysis Today 143,282-285頁 (共著) 2009
論文	Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins International Journal of Quantum Chemistry 109,3649-3658頁 (共著) 2009
論文	Theoretical Studies on Electronic Structures and Magnetic Interactions of K4[Pt2(pop) 4X] 2H2O (X = Cl, Br) Complexes Polyhedron 28,1668-1671頁 (共著) 2009
論文	Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases Polyhedron 28,1714-1717頁 (共著) 2009
論文	Theoretical Studies on Magnetic Interactions between Cu(II) Ions in Salen Nucleobases Polyhedron 28,1945-1949頁 (共著) 2009
論文	Theoretical Study of Magnetic Interaction between C60 Anion Radicals Polyhedron 28,1750-1753頁 (共著) 2009
論文	Theory of Chemical Bonds in Metalloenzyme XIII. Singlet and Triplet Diradical Mechanisms of Hydroxylations with Iron-Oxo Species and P450 are Revisited International Journal of Quantum Chemistry 109,3723-3744頁 (共著) 2009
論文	Transition State Optimization Based on Approximate Spin-projection (AP) Method Chemical Physics Letters 483,168-171頁 (共著) 2009
論文	Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters International Journal of Quantum Chemistry 108,2881-2887頁 (共著) 2008
論文	Theoretical Studies on the Structure and Effective Exchange Integral (Jab) of an Active Site in oxyHemocyanin (oxyHc) by Using Approximately Spin-projected Geometry Optimization (AP-opt) Method Chemical Physics Letters 456,76-79頁 (共著) 2008
論文	Theory of Chemical Bonds in Metalloenzymes XI: Full Geometry Optimization and Vibration Analysis of Porphyrin Iron-oxo Species International Journal of Quantum Chemistry 108,2960-2965頁 (共著) 2008
論文	Theory of Chemical Bonds in Metalloenzymes. VII. Hybrid-density Functional Theory Studies on the Electronic Structures of P450 International Journal of Quantum Chemistry 108,631-650頁 (共著) 2008
論文	Approximately Spin-projected Geometry Optimization Method and its Application to Di-chromium Systems Chemical Physics Letters 442,445-450頁 (共著) 2007
論文	Assignments of the Mössbauer Spectra of an Inorganic [8Fe-7S] Complex Based on the First-principle Calculations Chemical Physics Letters 446,228-232頁 (共著) 2007
論文	Geometry Optimization Method Based on Approximate Spin Projection and its Application to F2, CH2, CH2OO, and Active Site of Urease International Journal of Quantum Chemistry 107,3094-3102頁 (共著) 2007
論文	Geometry Optimization without Spin Contamination Error -Approximately Spin Projected Optimization Method AIP Conference Proceedings 963,334-337頁 (共著) 2007