職名 准教授
氏名 みたに まさき
三谷 昌輝
生年月 1967.09
所属 部局 工学研究科
学科・専攻 分子素材工学専攻
講座 分子設計化学
教育研究分野 計算化学
TEL 059-231-9256
FAX  
E-mail mitani@chem. (末尾に mie-u.ac.jp を補ってください)
個人のホームページ http://www.cc.chem.mie-u.ac.jp/ccl_index.html
学歴 広島大学理学部化学科 学士課程 (1986年04月~1990年03月) 卒業・修了
広島大学大学院理学研究科化学専攻 修士課程・博士前期課程 (1990年04月~1992年03月) 卒業・修了
広島大学大学院理学研究科化学専攻 博士課程・博士後期課程 (1992年04月~1995年03月) 卒業・修了
学位 1995.03 博士(理学) 広島大学
1992.03 修士(理学) 広島大学
所属学会 日本化学会 分子科学会
社会活動  
職歴 1996.01~1998.09 大阪大学理学部 日本学術振興会特別研究員(PD)
1998.10~2002.01 広島大学理学部 日本学術振興会研究員(リサーチ・アソシエイト)
2002.01~2006.03 三重大学工学部 講師
2006.04~2007.04 三重大学大学院工学研究科 講師
2007.05~ 三重大学大学院工学研究科 准教授
学術(芸術)賞  
専門分野 量子化学
現在の研究課題 [Au9(PPh3)8]3+クラスター及び[PdAu8(PPh3)8]2+の安定構造と溶媒効果に関する理論的研究 アミノ酸の光学活性とHCMの相関に関する理論的研究 べンゾチアゾールとジメシチルボランの反応の遷移状態に関する理論的研究 ホスフィン配位子で保護されたAu8クラスターの光学活性に関する理論的研究
担当科目 プログラミング言語Ⅰ 応用化学基礎I 応用化学基礎II 計算化学演習Ⅰ 計算化学特論 国際会議発表演習 専門英語 反応理論化学 論文発表演習
主な業績等 Chirality in Au9 clusters protected by chiral/achiral mixed bidentate phosphine ligands: influence of the metal core and ligand array 共著 2019.06 Physical Chemistry Chemical Physics 21 14984-14991
Theoretical study on the stability for isomers of [Au9(PPh3)8]3+ and [PdAu8(PPh3)8]2+ 共著 2019.11 The 9th International Symposium for Sustainability by Engineering at MIU Proceedings
Density Functional Study on the Stability for Protonated Histidine Tetrad of M2 Channel in Influenza A Virus 共著 2016.11 The 6th International Symposium for Sustainability by Engineering at MIU Proceedings
B3LYP study on possible structure at the S3 state of oxygen-evolving complex 共著 2013.11 The 3rd International Symposium for Sustainability by Engineering at MIU Proceedings
A Density Functional Study on Transition States for Translocation of Metal Ions in the KcsA Potassium Channel 共著 2013.11 The 3rd International Symposium for Sustainability by Engineering at MIU Proceedings
A Density Functional Study on the Hydrolytic Reaction of Phosphoric Acid Ester Catalyzed by Phosphatase 共著 2013.11 The 3rd International Symposium for Sustainability by Engineering at MIU Proceedings
A B3LYP Study on Hydration Structures of K+ and Na+ Ions in the KcsA Potassium Channel 共著 2012.11 The 2nd International Symposium for Sustainability by Engineering at MIU Proceedings
heoretical Study on Mechanism of Water Oxidation from S0 to S3 States Catalyzed by OEC 共著 2012.11 The 2nd International Symposium for Sustainability by Engineering at MIU Proceedings
Theoretical Study on Electronic Structures of Complexes of Phosphatase with Phosphoric Acid Ester and Phosphoric Acid 共著 2012.11 The 2nd International Symposium for Sustainability by Engineering at MIU Proceedings
A B3LYP study on electronic structures of [(X)mMn(μ-oxo)2Mn(Y)n]q+ (X, Y = H2O, OH and O) as a Mn cluster model of OEC 共著 2012.05 Journal of Biophysical Chemistry 3 111-126
Numerical integration of atomic electron density with double exponential formula for density functional calculation 共著 2012.02 Theoretical Chemistry Accounts 131 1169-
An application of double exponential formula to radial quadrature grid in density functional calculation 単著 2011.08 Theoretical Chemistry Accounts 130 645-669
B3LYP Study on Reduction Mechanisms from O2 to H2O at the Catalytic Sites of Fully Reduced and Mixed-Valence Bovine Cytochrome c Oxidases 共著 2010 Bioinorganic Chemistry and Applications 2010 1-18
Theoretical study of electronic structures of [(H2O)3(O-)Mn(mu-oxo)2Mn(OH2)4]q+ (q = 2 or 3) with Mn–O bond 共著 2010.01 Physical Chemistry Chemical Physics 12 2730-2739
A B3LYP study on counterpoise-corrected geometry optimizations for hydrated complexes of [K(H2O)n]+ and [Na(H2O)n]+ 共著 2009.10 Journal of Mololecular Structure (THEOCHEM) 915 160-169
Mechanism on Two-Electron Oxidation of Ubiquinol at the Qp Site in Cytochrome bc1 Complex: B3LYP Study with Broken Symmetry 共著 2008.10 Journal of Physical Chemistry Part B 112 15116-15126
Theoretical study on electronic structures of FeOO, FeOOH, FeO(H2O), and FeO in hemes: As intermediate models of dioxygen reduction in cytochrome c oxidase 共著 2007.06 Journal of Inorganic Biochemistry 101 1410-1427
A B3LYP study on the mechanism of second H2O formation in a fully reduced cytochrome c oxidase 共著 2007.04 Chemical Physics Letters 440 296-301
Density Functional Study on Geometrical Features and Electronic Structures of Di-mu-oxo-Bridged [Mn2O2(H2O)8]q+ with Mn(II), Mn(III), and Mn(IV) 共著 2006.12 Journal of Physical Chemistry Part A 110 13895-13914
A B3LYP study of proton transfer path within a complex of benzene radical cation and water cluster 共著 2006.10 Chemical Physics Letters 432 22-26
Electronic Structures of Heme(Fe)-Dioxygen Complex as an Intermediate Model of Dioxygen Reduction in Cytochrome c Oxidase 共著 2006.08 Internet Electronic Journal of Molecular Design 5 447-459
Theoretical Study of Electronic Structures of [Peroxoporphinato]manganate [Mn(P)(O2)]- Anion 共著 2006.08 Bulletin of the Chemical Society of Japan 79 1201-1210
分子磁性の理論(その13):有機強磁性高分子および有機強磁性金属の分子設計 共著 2005.11 固体物理 40 855-869
Density functional study on the highest and lowest spin states of [Mn2O2(H2O)8]q+ (q = 0, 2, 4) 共著 2005.02 Internet Electronic Journal of Molecular Design 4 94-105
Studies of the X-ray absorption spectra of some methylcyano esters 共著 2004.12 Journal of Electron Spectroscopy and Related Phenomena 142 113-119
Vibrational Analysis with the Symmetrically Combined Morse Potential Model for Antisymmetric Stretching in [ClDCl] Formed by Photodissociation of (DCl)2 共著 2004.05 Journal of Physical Chemistry Part A 108 5220-5225
Theoretical Study of Hydrogen-Bonded Network and Proton Transfer in the Active Site of Reduced Cytochrome c Oxidase 共著 2003.11 Internet Electronic Journal of Molecular Design 2 732-740
Theoretical Studies on the Molecular Dependence of Bond Dissociation after Core Excitations II: CH3CO(CH2)nCN, n=0-3 共著 2003.08 Journal of Computational Chemistry 24 1329-1335
Theoretical Molecular Auger Spectra with Electron Population Analysis 共著 2003.02 Journal of Electron Spectroscopy and Related Phenomena 128 103-117
Vibrational Structure of Linear [ClDCl] Transition Region Species Formed by 243-nm Photodissociation of (DCl)2 共著 2002.07 Bulletin of the Polish Academy of Sciences 50 491-499
わかる理工系のための化学 共著 2012.12 共立出版
物性量子化学入門 共著 2004.10 講談社