Updated on 2022/05/26

写真a

 
KOGA Nobuaki
 
Organization
Graduate School of Informatics Department of Complex Systems Science 3 Professor
Graduate School
Graduate School of Information Science
Graduate School of Informatics
Undergraduate School
School of Informatics Department of Natural Science Informatics
School of Informatics and Sciences
Title
Professor
Contact information
メールアドレス

Degree 1

  1. Doctor of Engineering ( 1987.5   Kyoto University ) 

Research Areas 3

  1. Nanotechnology/Materials / Fundamental physical chemistry  / Science@Chemistry@Physical Chemistry

  2. Nanotechnology/Materials / Structural organic chemistry and physical organic chemistry  / Science@Chemistry@Organic Chemistry

  3. Informatics / Computational science

Current Research Project and SDGs 2

  1. Theoretical Study of Chemical Reactions

  2. Theoretical Study on Electronic Structures of Organic and Organometallic Compounds

Research History 8

  1. Nagoya University   Graduate School of Informatics   Professor

    2017.4

  2. Nagoya University   Graduate School of Information Science   Professor

    2003.4 - 2017.3

  3. Nagoya University   Graduate School of Human Informatics   Professor

    1998.10 - 2003.3

  4. Nagoya University   School of Informatics and Sciences   Assistant Professor

    1993.10 - 1998.9

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    Country:Japan

  5. Nagoya University   Assistant Professor

    1993.4 - 1993.9

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    Country:Japan

  6. Okazaki National Research Institutes   Institute for Molecular Science   Assistant

    1986.7 - 1993.3

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    Country:Japan

  7. Okazaki National Research Institutes   Institute for Molecular Science   Technical Associate

    1984.4 - 1986.7

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    Country:Japan

  8. Okazaki National Research Institutes   Institute for Molecular Science   Technical Assistant

    1983.9 - 1984.3

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    Country:Japan

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Education 2

  1. Kyoto University   Graduate School, Division of Engineering   Department of Hydrocarbon Chemistry

    1980.4 - 1982.3

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    Country: Japan

  2. Kyoto University   Faculty of Engineering   Department of Hydrocarbon Chemistry

    1976.4 - 1980.3

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    Country: Japan

Professional Memberships 5

  1. The Chemical Society of Japan

    1984.1

  2. アメリカ化学会   会員

    1996.4

  3. 分子科学会   会員

    2006.10

  4. Japan Society of Theoretical Chemistry

    2019.6

  5. The Kinki Chemical Society, Japan

Committee Memberships 1

  1. 日本化学会東海支部   支部長  

    2017.3 - 2018.2   

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    Committee type:Academic society

Awards 1

  1. The Chemical Society of Japan Award for Creative Work for 2007

    2008.3   Chemical Society of Japan  

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    Country:Japan

 

Papers 213

  1. Molecules with A TEMPO-Based Head Group as High-Performance Organic Friction Modifiers Reviewed

    Hou, J.; Tsukamoto, M.; Hor, S.; Chen, X.; Yang, J.; Zhang, H.; Koga, N.; Yasuda, K.; Fukuzawa, K.; Itoh, S.; Azuma, N.

    Friction     2022.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s40544-022-0610-0

  2. Adsorption Behavior of TEMPO-Based Organic Friction Modifiers During Sliding Between Iron Oxide Surfaces: A Molecular Dynamics Study Reviewed

    Xingyu Chen, Juntao Yang, Koji Yasuda, Nobuaki Koga, Hedong Zhang

    Langmuir   Vol. 38 ( 10 ) page: 3170 - 3179   2022.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.langmuir.1c03203

  3. Synthesis and characterization of methoxybenzene-linked polyimides formed by 1,4-addition to bismaleimides Reviewed International journal

    Hor S., Oyama K-i., Koga N., Tsukamoto M.

    Polymer   Vol. 238   page: 124326   2022.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.polymer.2021.124326

    Scopus

  4. Polymerization via Insertion of Ethylene into Al-C bond under Mild Conditions: Mechanistic Studies on the Promotion Exerted by a Catalytic Amount of Cationic Gadolinium Metallocene Reviewed International journal

    Fukushima Rika, Tardif Olivier, Kaita Shojiro, Wakatsuki Yasuo, Koga Nobuaki

    CHEMISTRY-AN ASIAN JOURNAL   Vol. 16 ( 11 ) page: 1403 - 1416   2021.6

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    Authorship:Last author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/asia.202100193

    Web of Science

    Scopus

    PubMed

  5. Brønsted acid-catalyzed 1,4-addition of 1,3,5-trimethoxybenzene to maleimides and acrylates Reviewed

    S, Hor, K-i. Oyama, N. Koga, and M. Tsukamoto

    Tetrahedron Letters   Vol. 72   page: 153100   2021.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.tetlet.2021.153100

    Scopus

  6. Atomistic Simulation of the Polymerization Reaction by a (Pyridylamido)hafnium(IV) Catalyst: Counteranion Influence on the Reaction Rate and the Living Character of the Catalytic System Reviewed

    N. Misawa, Y. Suzuki, K. Matsumoto, S. Saha, N. Koga, M. Nagaoka

    J. Phys. Chem. B   Vol. 125 ( 5 ) page: 1453 - 1467   2021.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcb.0c10977

  7. Theoretical Elucidation of the Effect of Counteranions on the Olefin Polymerization Activity of (Pyridylamido)Hf(IV) Catalyst by QM and REMD Studies: MeB(C6F5)3 versus B(C6F5)4 Reviewed

    Nana Misawa, Yuichi Suzuki, Soumen Saha, Nobuaki Koga, Masataka Nagaoka

    Organometallics   Vol. 40 ( 1 ) page: 48 - 62   2021.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.organomet.0c00698

  8. A Model Electronic Hamiltonian to Describe Low-Lying d-d and Metal-to-Ligand Charge-Transfer Excited States of [Fe(bpy)3]2+ Reviewed

    S. Iuchi, N. Koga

    J. Comp. Chem.   Vol. 42 ( 3 ) page: 166 - 179   2021.1

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    Authorship:Last author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/jcc.26444

  9. ReaxFF Reactive Molecular Dynamics Simulations of Mechano-chemical Decomposition of Perfluoropolyether Lubricants in Heat-assisted Magnetic Recording Reviewed

    X. Chen, K. Kawai, H. Zhang, K. Fukuzawa, N. Koga, S. Itoh, N. Azuma

    J. Phys. Chem. C   Vol. 124 ( 4 ) page: 22496 - 22505   2020.9

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  10. Theoretical study of the wavelength selection for the photocleavage of coumarin-caged D-luciferin Reviewed International coauthorship

    J. Usukura, M. Hiyama, M. Kurata, Y. Hazama, X. Qiu, F. M. Winnik, H. Akiyama, and N. Koga

    Photochem. Photobiol.   Vol. 96 ( 4 ) page: 805 - 814   2020.7

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    Authorship:Last author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1111/php.13212

  11. Conversion of flavonol glycoside to anthocyanin: an interpretation of the oxidation-reduction relationship of biosynthetic flavonoid-intermediates Reviewed

    K.-I. Oyama, Y. Kimura, S. Iuchi, N. Koga, K. Yoshida, T. Kondo

    RSC Adv.   Vol. 9   page: 31435 - 31439   2019.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/c9ra06986k

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

    K. Matsumoto, M. Takayanagi, Y. Suzuki, N.Koga, M. Nagaoka

    J. Comp. Chem.   Vol. 40 ( 2 ) page: 421 - 429   2019.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/jcc.25707

  13. Imine Hydrosilylation Using an Iron Complex Catalyst: A Computational Study Reviewed International coauthorship

    A. A. Dahy, N. Koga

    J. Comp. Chem.   Vol. 40 ( 1 ) page: 62 - 71   2019.1

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    DOI: 10.1002/jcc.25529

  14. DFT/TD-DFT Calculations of the Electronic and Optical Properties of Bis-N,N-Dimethylaniline-Based Dyes for Use in Dye-Sensitized Solar Cells Reviewed International coauthorship

    El-Meligy, A. B.; Koga, N.; Iuchi, S.; Yoshida, K.; Hirao, K.; Mangood, A. H.; El-Nahas, A. M.

    Journal of Photochemistry and Photobiology A: Chemistry   Vol. 367   page: 332 - 346   2018.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.jphotochem.2018.08.036

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

    S.Saha, M. Takayanagi, K. Matsumoto, S. K. Sankaran, Y. Tanaka, N. Koga, M. Nagaoka

    J. Phys. Chem. A   Vol. 122 ( 8 ) page: 2198 - 2208   2018.2

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpca.7b10999

  16. Role of the Counter Anion in the Reaction Mechanism of Propylene Polymerization Catalyzed by (Pyridylamido)hafnium(IV) Complex Reviewed

    K. Matsumoto, M. Takayanagi, S. K. Sankaran, N. Koga, and M. Nagaoka

    Organometallics   Vol. 37 ( 3 ) page: 343 - 349   2018.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.organomet.7b00767

  17. Role of chemical interaction between MgH2 and TiO2 additive on the hydrogen storage behavior of MgH2 Reviewed International coauthorship

    D. Pukazhselvan, N. Dasani, K. S. Sandhya, B. Singh, I. Bdikin, N. Koga, D. P. Fagg

    Applied Surface Science   Vol. 420   page: 740 - 745   2017.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.apsusc.2017.05.182

  18. Theoretical insights into the effect of pH values on oxidation processes in the emission of firefly luciferin in aqueous solution Reviewed

    M. Hiyama, H. Akiyama, N. Koga

    Luminescence   Vol. 32   page: 1100 - 1108   2017.4

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    DOI: 10.1002/bio.3308

  19. Effect of dynamical fluctuation of hydration structures on absorption spectra of oxyluciferin in aqueous solutions Reviewed

    M. Hiyama, M. Shiga, N. Koga, O. Sugino, H. Akiyama, Y. Noguchi

    Phys. Chem. Chem. Phys.   Vol. 19 ( 15 ) page: 10028-10035   2017.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/C7CP01067B

  20. Characterization of dye-sensitized solar cells using five pure anthocyanidin 3-O-glucosides possessing different chromophores Reviewed

    Y. Kimura, T. Maeda, S. Iuchi, N. Koga, Y. Murata, A. Wakamiya, K. Yoshida

    J. Photochem. Photobiol. Chem. A   Vol. 335   page: 230-238   2017.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.jphotochem.2016.12.005

  21. An active site opening mechanism in ion pair of (pyridylamide)Hf(IV) catalyst: An associative mechanism Reviewed

    K. Matsumoto, K. S. Sandhya, M. Takayanagi, N. Koga, and M. Nagaoka

    Organometallics   Vol. 35 ( 24 ) page: 4099-4105   2016.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.organomet.6b00804

  22. Revisiting the Stereochemistry of Propylene Isotactic Polymerization Reaction Mechanism on C2 Symmetric [SiH2(Ind)2ZrCH3]+ and [SiH2(Ind)2ZrCH3]+[CH3B(C6F5)3]- Reviewed

    K. S. Sandhya, N. Koga, M. Nagaoka

    Bull. Chem. Soc. Jpn.   Vol. 89 ( 9 ) page: 1093-1105   2016.9

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    DOI: 10.1246/bcsj.20160119

  23. Interaction of Magnesium Hydride Clusters with Nb Doped MgO Additive Studied by Density Functional Calculations Reviewed International coauthorship

    K. S. Sandhya, D. Pukazhselvan D. P. Fagg, N. Koga

    RSC Advanced   Vol. 6   page: 61200-61206   2016.6

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    DOI: 10.1039/c6ra11281a

  24. Trimerization of Acetylene Catalyzed by Ir(PH2CH2CH2PH2)Cl(cod): A Computational Study Reviewed International coauthorship

    A. A. Dahy, N. Koga

    Bulletin of the Chemical Society of Japan   Vol. 89 ( 5 ) page: 584-594   2016.5

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    DOI: 10.1246/bcsj.20150391

  25. Insight into light-induced spin crossover of [Fe(bpy)3]2+ in aqueous solution from molecular dynamics simulation of d-d excited states Reviewed

    S. Iuchi, N. Koga

    Physical Chemistry Chemical Physics   Vol. 18 ( 6 ) page: 4789-4799   2016.2

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    DOI: 10.1039/c5cp06406f

  26. Trimerization of Alkynes in the Presence of a Hydrotris(pyrazolyl)borate Iridium Catalyst and the Effect of Substituent Groups on the Reaction Mechanism: A Computational Study Reviewed International coauthorship

    A. A. Dahy, N. Koga

    Organometallics   Vol. 34 ( 20 ) page: 4965-4974   2015.10

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    DOI: 10.1021/acs.organomet.5b00566

  27. Assessment of Density Functionals for the Estimation of Enthalpies of Formation, Barrier Heights, and Ionization Potentials of Selected C1-C5 Oxygenates Reviewed International coauthorship

    A. M. El-Nahas, J. M. Simmie, A. H. Mangood, K. Hirao, J.-W. Song, M. A. Watson, T. Taketsugu, N. Koga

    Molecular Physics   Vol. 113 ( 13-14 ) page: 1630-1635   2015.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1080/00268976.2014.1002552

  28. Vibronic structures in absorption and fluorescence spectra of firefly luciferin in aqueous solutions Reviewed

    M. Hiyama, Y. Noguchi, H. Akiyama, K. Yamada, N. Koga

    Photochemistry and Photobiology   Vol. 91 ( 1 ) page: 74-83   2015.7

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    DOI: 10.1111/php.12463

  29. First-Principles Investigation of Strong Excitonic Effects in Oxygen 1s X-Ray Absorption Spectra Reviewed

    Y. Noguchi, M. Hiyama, H. Akiyama, Y. Harada, N. Koga

    J. Chem. Theory Comput.   Vol. 11 ( 4 ) page: 1668-1673   2015.4

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    DOI: 10.1021/acs.jctc.5b00082

  30. Analysis of Oxyluciferin Photoluminescence Pathways in Aqueous Solutions Reviewed

    M. Hiyama, T. Mochizuki, H. Akiyama, N. Koga

    Photochemistry and Photobiology   Vol. 91 ( 1 ) page: 74-83   2015.1

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    DOI: 10.1111/php.12370

  31. A computational study on the formation of pyridin-2(1H)-one and pyridine-2(1H)-thione from the reaction of cobaltacyclopentadiene with isocyanate and isothiocyanate Reviewed International coauthorship

    A. A. Dahy, N. Koga

    J. Organomet. Chem.   Vol. 770   page: 101-115   2014.11

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    DOI: 10.1016/j.jorganchem.2014.08.008

  32. Analysis of Photoexcitation Energy Dependence in the Photoluminescence of Firefly Luciferin Reviewed

    M. Hiyama, H. Akiyama, T. Mochizuki, K. Yamada, N. Koga

    Photochemistry and Photobiology   Vol. 90 ( 4 ) page: 820-828   2014.7

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    DOI: 10.1111/php.12243

  33. Synthesis and Photophysical Properties of the 2-(3-(2-Alkyl-6,8-diaryl-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)propyl)-6,8-diarylquinazolin-4(3H)-ones Reviewed International coauthorship

    M. M. Mmonwa, M. J. Mphahlele, M. M. El-Hendawy, A. M. El-Nahas and N. Koga

    Molecules   Vol. 19 ( 7 ) page: 9712-9735   2014.7

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    DOI: 10.3390/molecules19079712

  34. First-Principles Investigation on Rydberg and Resonance Excitations: A Case Study of the Firefly Luciferin Anion Reviewed

    Y. Noguchi, M. Hiyama, H. Akiyama, N. Koga

    J. Chem. Phys.   Vol. 141 ( 4 ) page: 044309   2014.7

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    DOI: 10.1063/1.4890730

  35. Theoretical Study of Fluorescence Spectra Utilizing the pKa Values of Acids in Their Excited States Reviewed

    M. Hiyama, H. Akiyama, K. Yamada, and N. Koga

    Photochemistry and Photobiology   Vol. 90 ( 1 ) page: 35-44   2014.1

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    DOI: 10.1111/php.12156

  36. Si-CN Bond Cleavage of Silylcyanides by an Iron Catalyst. A New Route of Silylcyanide Formation Reviewed

    A. Renzetti, N. Koga, and H. Nakazawa

    Bulletin of the Chemical Society of Japan   Vol. 87 ( 1 ) page: 59-68   2014.1

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    Authorship:Lead author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1246/bcsj.20130206

  37. An improved model electronic Hamiltonian for potential energy surfaces and spin-orbit couplings of low-lying d-d states of [Fe(bpy)3]2+ Reviewed

    S. Iuchi and N. Koga

      Vol. 140 ( 2 ) page: 024309   2014.1

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  38. Ultraviolet bonding of perfluoropolyethers to carbon surfaces investigated using quantum chemical methods Reviewed

    Md. K. Alam, H. Zhang, N. Koga, S. Iuchi

    Mircrosystem Technologies   Vol. 9-10 ( 19 ) page: 1383-1391   2013.9

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  39. Theoretical study for absorption spectra of oxyluciferin in aqueous solutions Reviewed

    M. Hiyama, H. Akiyama, and N. Koga

    Chemical Physics Letters   ( 577 ) page: 121-126   2013.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.cplett.2013.05.053

  40. Theoretical Study of Firefly Luciferin pKa values - Analysis of Absorption Spectra in Aqueous Solutions Reviewed

    M. Hiyama, H. Akiyama, K. Yamada, and N. Koga

    Photochemistry and Photobiology   Vol. 89 ( 3 ) page: 571-578   2013.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1111/php.12052

  41. Catalytic Cycle for N-CN Bond Cleavage by Molybdenum Silyl Catalyst: A DFT Study Reviewed International coauthorship

    A. A. Dahy, N. Koga, and H. Nakazawa

    Organometallics   Vol. 32 ( 9 ) page: 2725-2735   2013.4

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    Authorship:Lead author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/om400179y

  42. F-CN Bond Cleavage by Iron Silyl Complex and Electronic Effect of the Group or Atom Attached to Cyano Group: A Theoretical DFT Study Reviewed International coauthorship

    A. A. Dahy and N. Koga

    Bulletin of the Chemical Society of Japan   Vol. 86 ( 2 ) page: 273-275   2013.2

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    Authorship:Lead author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1246/bcsj.20120279

  43. Variationally Determined Electronic States for the Theoretical Analysis of Intramolecular Interaction. II. Chemical Bonding in Phosphine Oxides Reviewed

    K. Yamada and N. Koga

    Journal of Computational Chemistry   Vol. 34 ( 2 ) page: 149-161   2013.1

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    DOI: 10.1002/jcc.23118

  44. Ferryl-Oxo Species Produced from Fenton's Reagent via a Two-Step Pathway: Minimum Free-Energy Path Analysis Reviewed

    N. Yamamoto, N. Koga, and M. Nagaoka

    Journal of Physical Chemistry B   Vol. 116 ( 48 ) page: 14178-14182   2012.12

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    DOI: 10.1021/jp310008z

  45. Theoretical Study of Absorption and Fluorescence Spectra of Firefly Luciferin in Aqueous Solution Reviewed

    M. Hiyama, H. Akiyama, K. Yamada, N. Koga

    Photochem. Photobiol.   Vol. 88 ( 4 ) page: 889-898   2012.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1111/j.1751-1097.2012.01126.x

  46. Density Functional Theory Study of N-CN and O-CN Bond Cleavage by an Iron Silyl Complex Reviewed International coauthorship

    A. A. Dahy, N. Koga, H. Nakazawa

    Organometallics     2012.5

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    DOI: 10.1021/om300232h

  47. Variationally Determined Electronic States for the Theoretical Analysis of Intramolecular Interaction. I. Resonance Energy and Rotational Barrier of the C-N Bond in Formamide and its Analogues Reviewed

    K. Yamada, N. Koga

    Theor. Chem. Acc.   Vol. 131 ( 4 ) page: 1178   2012.4

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    DOI: 10.1007/s00214-012-1178-y

  48. O-CN Bond Cleavage of Cyanates by a Transition-Metal Complex Reviewed International coauthorship

    Fukumoto. K, Dahy. A, Oya. T, Hayasaka. K, Itazaki. M, Koga. N, Nakazawa. H

    Organometallics   Vol. 31 ( 3 ) page: 787-790   2012.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/om201257h

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

    K. Yamada, Y. Koyano, T. Okamoto, T. Asada, N. Koga and M. Nagaoka

    J. Comp. Chem.   Vol. 32 ( 14 ) page: 3092-3104   2011.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/jcc.21893

  50. Theoretical study of electron transfer in Rhodobacter sphaeroides reaction center Reviewed

    H. Miyabi and N. Koga

    Photochem. Photobiol.   Vol. 87 ( 6 ) page: 1297-1307   2011.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1111/j.1751-1097.2011.00997.x

  51. A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation Reviewed

    T. Okamoto, K. Yamada, Y. Koyano, T. Asada, N. Koga, and M. Nagaoka

    Journal of Computational Chemistry   Vol. 32 ( 5 ) page: 932-942   2011.4

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  52. Comparison of Aromatic NH-π, OH-π, and CH-π Interactions of Alanine Using MP2, CCSD, and DFT Methods Reviewed International coauthorship

    N. Mohan, N. Koga, C. H. Suresh

    Journal of Computational Chemistry   Vol. 31 ( 16 ) page: 2874-2882   2010.12

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  53. Theoretical Study Of Formation Of Pyridines By Interaction Of A Cobaltacyclopentadiene With Model Nitriles (Hydrogen Cyanide Or Trifluoroacetonitrile): Electronic Effects Of Nitriles On The Reaction Mechanism Reviewed International coauthorship

    A. A. Dahy, N. Koga

    Journal of Organometallic Chemistry   Vol. 695 ( 19-20 ) page: 2240-2250   2010.9

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  54. A Hybrid Data Base: Quantum Chemistry Literature Data Base II -New Concept and New Methodology- Reviewed

    K. Takano, N. Koga, T. Matsushita, K. Hashimoto, H. Hosoya, H. Matsuzawa, U. Nagashima, T. Nishikawa, H. Wasada, S.Yamabe, M. Tachikawa, and M. Hada

    Bulletin of the Chemical Society of Japan   Vol. 83 ( 6 ) page: 660-666   2010.6

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  55. Theoretical Study on the Reaction Mechanism for the Formation of 2-Methylpyridine Co(I) Complex from Cobaltacyclopentadiene and Acetonitrile Reviewed International coauthorship

    A. A. Dahy and N. Koga

    Organometallics   Vol. 28 ( 13 ) page: 3636-3649   2009.7

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  56. Photochromism of an Organorhodium Dithionite Complex in Crystalline-State: Molecular Motion of Pentamethylcyclopentadienyl Ligands Coupled to Atom Rearrangement in a Dithionite Ligand Reviewed

    Nakai, H.; Nonaka, T.; Miyano, Y.; Mizuno, M.; Ozawa, Y.; Toriumi, K.; Koga, N.; Nishioka, T.; Irie, M.; Isobe, K.

    Journal of the American Chemical Society   Vol. 130 ( 52 ) page: 17836-17845   2008.12

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  57. C-H Bond Activation through σ Bond Metathesis and Agostic Interactions: Deactivation Pathway of Grubbs Second Generation Catalyst Reviewed International coauthorship

    J. Mathew, N. Koga, and C. H. Suresh

    Organometallics   Vol. 27 ( 18 ) page: 4666-4670   2008.10

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  58. Role of Structural Water Molecule in HIV Protease-Inhibitor Complexes: A QM/MM Study Reviewed International coauthorship

    C. H. Suresh, A. M. Varghes, K. P. Vijayalakshmi and N. Koga

    Journal of Computational Chemistry   Vol. 29 ( 11 ) page: 1840-1849   2008.8

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  59. Mixed-Valence States Stabilized by Proton Transfer in a Hydrogen-Bonded Biimidazolate Rhenium Dimer Reviewed

    M. Tadokoro, T. Inoue, S. Tamaki, K. Fujii, K. Isogai, H. Nakazawa, S. Takeda, K. Isobe, N. Koga, A. Ichimura, and K. Nakasuji

    Angewandte Chemie, International Edition   Vol. 46 ( 31 ) page: 5938-5942   2007.8

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  60. Aromaticity Driven Rupture of CN and CC Multiple Bonds Invited Reviewed International coauthorship

    C. H. Suresh and N. Koga

    Frontiers of Computational Science. Proceedings of the International Symposium on Frontiers of Computational Science 2005     page: 137-142   2007.4

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  61. Theoretical Analysis of Intramolecular Interaction Reviewed

    K. Yamada and N. Koga

    Frontiers of Computational Science. Proceedings of the International Symposium on Frontiers of Computational Science 2005     page: 253-257   2007.4

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  62. Molecular Recognition in an Organic Host-Guest Complex: CH···O and CH···π Interactions Completely Control the Crystal Packing and the Host-Guest Complexation Reviewed International coauthorship

    K.V. Radhakrishnan, S. Anasa, E. Suresh, N. Koga, and C. H. Suresh

    Bulletin of the Chemical Society of Japan   Vol. 80 ( 3 ) page: 484-490   2007.3

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  63. Quantum Chemistry Literature Data Base II. Bibliography of Ab Initio Calculations for 2005 Invited

    Koga, N.; Matsushita, T.; Takano, K.; Hashimoto, K.; Hada, M.; Hosoya, H.; Matsuzawa, H.; Nagashima, U.; Wasada, H.; Yamabe, S.

    J. Comput. Chem. Jpn   Vol. 5 ( 5 ) page: 231-655   2006.12

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  64. Direct Observation of Photochromic Dynamics in Crystalline-state of an Organorhodium Dithionite Complex Reviewed

    H. Nakai, M. Mizuno, T. Nishioka, N. Koga, K. Shiomi, Y. Miyano, M. Irie, B. K. Breedlove, I. Kinoshita, Y. Hayashi, Y. Ozawa, Y. Yonezawa, K. Toriumi, and K. Isobe

    Angewandte Chemie, International Edition   Vol. 45 ( 39 ) page: 6473-6476   2006.10

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  65. Aromaticity-Driven Rupture of CN Triple and CC Double Bonds: Mechanism of the Reaction Between Cp2Ti(C4H4) and RCN Reviewed International coauthorship

    C. H. Suresh and N. Koga

    Organometallics   Vol. 25 ( 8 ) page: 1924-1931   2006.3

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  66. An Isodesmic Reaction Based Approach to Aromaticity of a Large Spectrum of Molecules Reviewed

    C. H. Suresh and N. Koga

    Chem. Phys. Lett.   Vol. 419 ( 4-6 ) page: 550-556   2006.2

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  67. Theoretical Study on the Transformation of Bis(acetylene)cobalt to Cobaltacyclopentadiene and the Regioselectivity in this Transformation Reviewed

    A. A. Dahy and N. Koga

    Bulletin of the Chemical Society of Japan   Vol. 78 ( 5 ) page: 781-791   2005.5

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    The transformation of bis(acetylene)cobalt complex to cobaltacyclopentadiene complex was studied using a hybrid density functional theory method. B3LYP calculations showed that the reaction of an unsubstituted system, bis(η2-acetylene)cobalt complex, on a singlet potential energy surface is an easy reaction with a small activation energy of 11.2 kcal/mol and an exothermicity of -19.2 kcal/mol. The low activation barrier was as expected for a symmetry-allowed reaction. Because the product of cobaltacyclopentadiene has a low-lying unoccupied orbital, the two Co-Cα bonds are different in distance due to the second-order Jahn-Teller effect, and the triplet cobaltacyclopentadiene is more stable than the singlet cobaltacyclopentadiene, different from the reactant and transition state. In addition, we performed calculations for the reactions of acetylenes substituted by methyl and/or methoxycarbonyl groups, in order to investigate the factors that control the regioselectivity observed in this type of reaction. The calculations for the mono- and disubstituted reactions showed that these substituents prefer α-carbon to β-carbon. We analyzed the origin of this regioselectivity based on the relative stability of the products, to find that it is closely related to the site preference in the substituted butadienes. This suggests that the site preference of substituents is an important factor of regioselectivity.

  68. Theoretical Study of the Formation of a Benzene Cobalt Complex from Cobaltacyclopentadiene and Acetylene Reviewed

    A. A. Dahy, C. H. Suresh, and N. Koga

    Bulletin of the Chemical Society of Japan   Vol. 78 ( 5 ) page: 792-803   2005

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    With the B3LYP theoretical method, the reaction of cobaltacyclopentadiene complex with acetylene in singlet and triplet states leading to benzene cobalt complex was studied in detail. In the most favorable path in the singlet state, an acetylene molecule attacks cobaltacyclopentadiene from the side, where the vacant d orbital extends over, so that [4 + 2] cycloaddition gives a η4-benzene complex without any activation energy, called the collapse mechanism. The reaction in the triplet state passes through a single transition state with an activation barrier of 14.1 kcal/mol, leading to the η6-benzene complex. The reactant of cobaltacyclopentadiene and the product of the benzene complex in the triplet state are more stable than those in the singlet state, whereas a substantial activation energy is required in the triplet state, suggesting that the spin may change during the reaction. Calculations of the crossing points between the singlet and triplet states showed that in the most favorable reaction path, the spin changes to the singlet state before passing through the triplet transition state, and that the collapse mechanism in the singlet state is followed. The energy required to lead to the crossing point for this spin change was calculated to be 7.0 kcal/mol, which is lower than the activation barrier.

  69. Oxidative Addition of C-X Bond in HCCX (X = H, CH3, and SiH3) to Rhodium(I) Complex and Subsequent 1,3-Migration of X:A DFT Level Study Reviewed

    C. H. Suresh and N. Koga

    Journal of Theoretical and Computational Chemistry   Vol. 4   page: 59-73   2005

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  70. Quantum Chemistry Literature Data Base, Supplement 23, Bibliography of Ab Initio Calculations for 2003 Invited

    Koga, N.; Matsushita, T.; Hashimoto, K.; Hada, M.; Hosoya, H.; Matsuzawa, H.; Nagashima, U.; Nanbu S.; Takano, K.; Yamabe, S.

    J. Mol. Struct. (THEOCHEM)   Vol. 720-721   page: 1-666   2005

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  71. Quantum Chemistry Literature Data Base II. Bibliography of Ab Initio Calculations for 2004 Invited

    Koga, N.; Matsushita, T.; Takano, K.; Hashimoto, K.; Hada, M.; Hosoya, H.; Matsuzawa, H.; Mogi, K.; Nagashima, U.; Wasada, H.; Yamabe, S.

    J. Comput. Chem. Jpn   Vol. 4 ( 5 ) page: 203-569   2005

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  72. C-C Bond Cleavage of Acetonitrile by a Carbonyl Iron Complex with a Silyl Ligand Reviewed

    H. Nakazawa, T. Kawasaki, K. Miyoshi, C. H. Suresh, and N. Koga

    Organometallics   Vol. 23   page: 117-126   2004

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  73. *Orbital Interactions in the Ruthenium Olefin Metathesis Catalysts Reviewed

    C. H. Suresh and N. Koga

    Organometallics   Vol. 23   page: 76-80   2004

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  74. Quantum Chemistry Literature Data Base, Supplement 22, Bibliography of Ab Initio Calculations for 2002 Invited

    Hashimoto, K.; Matsushita, T.; Minamino, S.; Nanbu S.; Hosoya, H.; Koga, N.; Matsuzawa, H.; Nagashima, U.; Takano, K.; Wasada, H.; Yabushita, S.; Yamabe, S.

    J. Mol. Struct. (THEOCHEM)   Vol. 669-670   page: 1-772   2004

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  75. Theoretical Study of Coordination and Insertion of Butadiene to Bis(pentamethylcyclopentadienyl)samarium Hydride Reviewed

    S. Kaita, N. Koga, Z. Hou, Y. Doi, and Y. Wakatsuki

    Organometallics   Vol. 22   page: 3077-3082   2003

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  76. Theoretical Study on the Structures and the Absorption Properties of Yellow Azomethine Dyes Reviewed

    S. Ichijima, H. Fukunaga, H. Kobayashi, M. Ishihara, N. Koga

    Bulletin of the Chemical Society of Japan   Vol. 76   page: 733-742   2003

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  77. Rearrangement of the Cyclohexadiene Derivatives of C60 to Bis(fulleroid) and Bis(methano)fullerene: Structure, Stability and Mechanism Reviewed

    C. H. Suresh, P. S. Vijayalakshmi, S. Iwamatsu, S. Murata, and N. Koga

    Journal of Organic Chemistry   Vol. 68   page: 3522-3531   2003

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  78. Quantum Chemistry Literature Data Base, Supplement 21, Bibliography of Ab Initio Calculations for 2001 Invited

    Matsushita, T.; Minamino, S.; Hashimoto, K.; Hosoya, H.; Koga, N.; Matsuzawa, H.; Nagashima, U.; Nishikawa, T.; Takano, K.; Wasada, H.; Yabushita, S.; Yamabe, S.

    J. Mol. Struct. (THEOCHEM)   Vol. 627-628   page: 1-946   2003

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  79. A Molecular Electrostatic Potential Bond Critical Point Model for Atomic and Group Electronegativities Reviewed

    C. H. Suresh and N. Koga

    Journal of the American Chemical Society   Vol. 124   page: 1790-1797   2002.4

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  80. Aromatization Energy of Cyclopropenyl Cation Invited Reviewed

    C. H. Suresh and N. Koga

    Internet Electronic Journal of Molecular Design   Vol. 1   page: 603-609   2002

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  81. Structure and Reactivity of a Novel Side-On Thiosulfonato Rhodium Dinuclear Complex Reviewed

    K. Shiomi, B. K. Breedlove, H. Kitayama, T. Nishioka, I. Kinoshita, N. Koga, and K. Isobe

    Chemical Communication     page: 1756-1757   2002

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  82. Theoretical Study of Dimethyl Maleate and its Complexes with Lewis Acids: Effect of the Interaction between Two Methoxycarbonyl Groups on Equilibrium Structures Reviewed

    M. Akakura and N. Koga

    Bulletin of the Chemical Society of Japan   Vol. 75   page: 1785-1793   2002

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  83. A Novel Photorearrangement of a Cyclohexadiene Derivative of C60 Reviewed

    S. Iwamatsu, P. S. Vijayalakshmi, M. Hamajima, C. H. Suresh, N. Koga, T. Suzuki, and S. Murata

    Organic Letters   Vol. 4   page: 1217-1220   2002

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  84. Accurate Calculation of Aromaticity of Benzene and Antiaromaticity of Cyclobutadiene: New Homodesmotic Reactions Reviewed

    C. H. Suresh and N. Koga

    Journal of Organic Chemistry   Vol. 67   page: 1965-1968   2002

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  85. Quantifying the Electronic Effect of Substituted Phosphine Ligands via Molecular Electrostatic Potential Reviewed

    C. H. Suresh and N. Koga

    Inorganic Chemistry   Vol. 41   page: 1573-1578   2002

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  86. Ruthenium-Catalyzed Hydration of 1-Alkynes to Give Aldehydes: The Mechanism of anti-Markovnikov Regiochemistry Reviewed

    M. Tokunaga, T. Suzuki, N. Koga, T. Fukushima, A. Horiuchi, and Y. Wakatsuki

    Journal of the American Chemical Society   Vol. 123   page: 11917-11924   2001

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  87. Enhancement of CO Insertion into Pd-Carbon Bond on Pd-Co Heterodinuclear Complex Reviewed

    A. Fukuoka, S. Fukagawa, T. Yasuda, M. Hirano, N. Koga, and S. Komiya

    Organometallics   Vol. 20   page: 2065-2075   2001

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  88. A Consistent Approach toward Atomic Radii Reviewed

    C. H. Suresh and N. Koga

    Journal of Physical Chemistry, A   Vol. 24   page: 5940-5944   2001

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  89. Migration Tendencies of Group 14 Element Ligands in the Coordination Sphere of Cationic Phosphenium Iron Complexes Reviewed

    C. H. Suresh and N. Koga

    Organometallics   Vol. 20   page: 4333-4344   2001

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  90. Revisiting Markovnikov Addition to Alkenes via Molecular Electrostatic Potential Reviewed

    C. H. Suresh, N. Koga, and S. R. Gadre

    Journal of Organic Chemistry   Vol. 66   page: 6883-6890   2001

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  91. Experimental and Theoretical Studies on Ferromagnetically Coupled Metal Complexes with Imino nitroxides Reviewed

    H. Oshio, M. Yamamoto, T. Ito, H. Kawauchi, N. Koga, T. Ikoma, S. Tero-Kubota

    Inorganic Chemistry   Vol. 40   page: 5518-5525   2001

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  92. Metal Complexes with an Imino Nitroxyl Diradical Reviewed

    H. Oshio, M. Yamamoto, H. Kawauchi, N. Koga, and T. Ito

    Journal of Solid State Chemistry   Vol. 159   page: 455-459   2001

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  93. Quantum Chemistry Literature Data Base, Supplement 20, Bibliography of Ab Initio Calculations for 2000 Invited

    Matsushita, T.; Minamino, S.; Aoyagi, M.; Hashimoto, K.; Hosoya, H.; Koga, N.; Matsuzawa, H.; Nagashima, U.; Nishikawa, T.; Takano, K.; Wasada, H.; Yabushita, S.; Yamabe, S.; Yamamoto, S.

    J. Mol. Struct. (THEOCHEM)   Vol. 575-576   page: 1-915   2001

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  94. Density Functional Study on Highly Ortho Selective Addition of Aromatic CH Bond to Olefin Catalyzed by Ru(H)2(CO)(PR3)2 Complex Reviewed

    T. Matsubara, N. Koga, D. G. Musaev, K. Morokuma

    Organometallics   Vol. 19   page: 2318-2329   2000

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  95. Theoretical Study on Ultraviolet Absorption Spectra of Tetra- and Pentacoordinate Silicon Compounds Reviewed

    C. Muguruma, N. Koga, Y. Hatanaka, I. El-Sayed, M. Mikami, M. Tanaka

    Journal of Physical Chemistry A   Vol. 104   page: 4928-4935   2000

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  96. Quantum Chemistry Literature Data Base, Supplement 19, Bibliography of Ab Initio Calculations for 1999 Invited

    Minamino, S.; Matsushita, T.; Aoyagi, M.; Hashimoto, K.; Honda, K.; Hosoya, H.; Koga, N.; Matsuzawa, H.; Nagashima, U.; Obara, S.; Takano, K.; Yabushita, S.; Yamabe, S.; Yamamoto, S.

    J. Mol. Struct. (THEOCHEM)   Vol. 533-534   page: 1-948   2000

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  97. Conjugation involving Nitrogen Lone-Pair Electrons: Can It Lead to Stable Multiply Charged Cations ? Reviewed

    C. H. Suresh and N. Koga

    Inorganic Chemistry   Vol. 39   page: 3718-3721   2000

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  98. Molecular Electrostatic Potential and Electron Density Topography: Structure and Reactivity of (Substituted Arene)Cr(CO)3 Complexes Reviewed

    C. H. Suresh, N. Koga, and S. R. Gadre

    Organometallics   Vol. 19   page: 3008-3015   2000

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  99. A Theoretical Study on Reaction Mechanism of Oxidative Coupling Reaction of p-Phenylinediamine with Phenol : A Proposal of the Route via a [5,5]-Sigmatropic Rearrangement Invited Reviewed

    S. Ichijima, H. Fukunaga, N. Koga

    Journal of Molecular Structure(THEOCHEM)   Vol. 461-462   page: 429-438   1999.4

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  100. Ab Initio Mechanistic Investigation of Samarium(III)-Catalyzed Olefin Hydroboration Reaction Invited Reviewed

    S. A. Kulkarni, N. Koga

    Jouranal of Molecular Structure(THEOCHEM)   Vol. 461-462   page: 297-310   1999

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  101. Synthesis, X-ray Structure, and Electronic Properties of Oligosilanes Containing Pentacoordinate Silicon Moieties at Internal Positions Reviewed

    I. El-Sayed, Y. Hatanaka, C. Muguruma, S. Shimada, M. Tanaka, N. Koga, M. Mikami

    Journal of the American Chemistry Society   Vol. 121   page: 5095-5096   1999

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  102. Ab Initio MO Study of Ehtylene Insertion into the Sm-C Bond of H2SiCp2SmCH3 Invited Reviewed

    N. Koga

    Theoretical Chemistry Accounts   Vol. 102   page: 285-292   1999

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  103. Reaction Mechanism of Stevens Rearrangement of Iminophosphorane and Iminoarsorane Reviewed

    K. Makita, J. Koketsu, Y. Ninomiya, and N. Koga

    Journal of the Chemical Society of Japan, Chemistry and Industrial Chemistry     page: 397-405   1999

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  104. Quantum Chemistry Literature Data Base, Supplement 18, Bibliography of Ab Initio Calculations for 1998 Invited

    Matsuzawa, H.; Yabushita, S.; Nagashima, U.; Takano, K.; Honda, K.; Aoyagi, M.; Hashimoto, K.; Koga, N.; Matsushita, T.; Minamino, S.; Obara, S.; Yamamoto, S.; Yamabe, S.; Hosoya, H.

    J. Mol. Struct. (THEOCHEM)   Vol. 494-495   page: 1-878   1999

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  105. QCLDBの過去、現在、未来

    青柳睦、小原繁、古賀伸明、鷹野景子、長島雲兵、橋本健朗、細矢治夫、本多一彦、松澤秀則、松下淑夫、藪下聡、山辺信一、山本茂義

    JCPE(日本化学プログラム交換機構)News letter   Vol. 10 ( 4 ) page: 12-22   1999

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  106. Ab initio and Density Functional Investigation of Reaction of NO with XCO(X=H, F, C1) Reviewed

    S. A. Kulkarni, N. Koga

    Journal of Physical Chemistry   Vol. 102   page: 5228   1998.4

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  107. Theoretical Investigation of Stevens Rearrangement of P- and As-Ylides. Migration of H, CH3, CH=CH2, SiH3, and GeH3 Groups on P and As Atoms Reviewed

    K. Makita, J. Koketsu, Y. Ninomiya, N. Koga

    Journal of the American Chemical Society   Vol. 120   page: 5764   1998.4

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  108. Density Functional Study on Activation of ortho-CH Bond in Aromatic Ketone by Ru Complex. Role of Unusual Five-Coordinated d6 Metallacycle Intermediate with Agostic Interaction Reviewed

    T. Matsubara, N. Koga, K. Morokuma

    Journal of the American Chemistry Society   Vol. 120   page: 12692-12693   1998.4

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  109. 典型元素と遷移金属化合物の電子状態と反応性の類似性と相違点 Invited

    古賀伸明

    季刊化学総説   Vol. 34   page: 251-261   1998.4

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  110. Quantum Chemistry Literature Data Base, Supplement 17, Bibliography of Ab Initio Calculations for 1997 Invited

    Matsuzawa, H.; Yabushita, S.; Nagashima, U.; Takano, K.; Honda, K.; Aoyagi, M.; Hashimoto, K.; Koga, N.; Matsushita, T.; Obara, S.; Yamamoto, S.; Yamabe, S.; Hosoya, H.

    J. Mol. Struct. (THEOCHEM)   Vol. 456-457   page: 1-732   1998

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  111. 反応経路理論の応用への展開 Invited

    古賀伸明

    化学   Vol. 53 ( 4 ) page: 34-35   1998

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  112. An ab Initio MO Study on the Transformation of Acetylene to Vinylidene in the Coordination Sphere of Rhodium(I). The Intra- and Intermolecular Proton Transfer Mechanism Reviewed

    Y. Wakatsuki, N. Koga, H. Werner, K. Morokuma

    Journal of the American Chemical Society   Vol. 119   page: 360   1997.4

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  113. Theoretical Study on the Structures of Iminopnictoranes and their Reactions with Formaldehyde Reviewed

    J. Koketsu, Y. Ninomiya, Y. Suzuki, N. Koga

    Inorganic Chemistry   Vol. 36   page: 694   1997

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  114. Mechanistic Aspects of the Altering Copolymerization of Propene with Carbon Monoxide Catalyzed by Pd(II) Complexes of Unsymmetrical Phosphine-Phosphite Ligands Reviewed

    K. Nozaki, N. Sato, Y. Tanomura, M. Yasutomi, H. Takaya, T. Hiyama, T. Matsubara, N. Koga

    Journal of the American Chemistry Society   Vol. 119   page: 12779   1997

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  115. Asymmetric Carbonyl Addition Reactions to Chiral Benzyloxyaldehydes by Binaphthol-Derived Titanium Catalyst : Anomalous Nonchelation and Dichotomous Sense of Anti- vs. Syn-Diastereofacial Selectivity Reviewed

    K. Mikami, S. Matsukawa, E. Sawa, A. Harada, N. Koga

    Tetrahedron Lett.   Vol. 38   page: 1951   1997

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  116. Ab Initio MO Study of the Full Catalytic Cycle of Olefin Hydroformylation by Rhodium Complex in RhH(CO)2(PH3)2 Reviewed

    T. Matsubara, N. Koga, Y. Ding, D. G. Musaev, K. Morokuma

    Organometallics   Vol. 16   page: 1065   1997

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  117. Quantum Chemistry Literature Data Base, Supplement 16, Bibliography of Ab Initio Calculations for 1996 Invited

    Yabushita, S.; Matsushita, T.; Nagashima, U.; Obara, S.; Takano, K.; Aoyagi, M.; Honda, K.; Hashimoto, K.; Koga, N.; Matsuzawa, H.; Yamamoto, S.; Yamabe, S.; Hosoya, H.

    J. Mol. Struct. (THEOCHEM)   Vol. 420-421   page: 1-744   1997

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  118. 理論計算法の最近の話題 - 密度汎関数法とIntegrated MO+MM法 Invited

    古賀伸明

    有機合成化学協会誌   Vol. 55   page: 480-486   1997

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  119. Ab-Initio Molecular Orbital Study on Olefin Insertions as a Model of Polymerization with Silylene-Bridged Metallocene Catalysts Invited

    N. Koga, T. Yoshida, and K. Morokuma

    Polym. Mater. Sci. Eng.   Vol. 74   page: 360-361   1996

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  120. Application of New "Integrated MO+MM" (IMOMM) Method to the Organometallic Reaction: Pt(PR3)2+H2 (R=H, Me, t-Bu, and Ph) Reviewed

    T. Matsubara, F. Maseras, N. Koga, K. Morokuma

    Journal of Physical Chemistry   Vol. 100   page: 2573   1996

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  121. A Combined ab initio MO-MM Study on Isotacticity Control in Propylene Polymerization with Silylene-Bridged Group 4 Metallocenes. C2 Symmetrical and Asymmetrical Catalysts Reviewed

    T. Yoshida, N. Koga, K. Morokuma

    Organometallics   Vol. 15   page: 766   1996

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  122. Quantum Chemistry Literature Data Base, Supplement 15, Bibliography of Ab Initio Calculations for 1995 Invited

    Matsushita, T.; Nagashima, U.; Obara, S.; Takano, K.; Aoyagi, M.; Honda, K.; Hashimoto, K.; Koga, N.; Matsuzawa, H.; Yabushita, S.; Yamamoto, S.; Yamabe, S.; Hosoya, H.

    J. Mol. Struct. (THEOCHEM)   Vol. 386-387   page: 1-638   1996

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  123. 分子軌道計算による錯体触媒反応機構の解明 Invited

    古賀伸明

    表面科学   Vol. 17 ( 4 ) page: 182-187   1996

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  124. An Ab Initio Theoretical Study on Ethylene Polymerization with Homogeneous Silylene-Bridged Group 4 Metallocene Catalysts. Ethylene Insertion and β-Elimination Reviewed

    T. Yoshida, N. Koga, K. Morokuma

    Organometallics   Vol. 14   page: 746   1995.4

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  125. Ab Initio Molecular Orbital Studies of Elementary Reactions and Homogeneous Catalytic Cycles with Organometallic Compounds Invited Reviewed

    D. G. Musaev, T. Matsubara, A. M. Mebel, N. Koga, K. Morokuma

    Pure And Applied Chemistry   Vol. 67   page: 257   1995.4

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  126. Theoretical Studies on Olefin Polymerization using Group 4 Metallocene Catalysts Invited

    N. Koga, T. Yoshida, and K. Morokuma

    40 Years Ziegler Catalysts     page: 275-289   1995

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  127. Theoretical Studies on Chelation Controlled Carbonyl Addition. Me2Mg Addition to α- and β-Alkoxy Ketones and Aldehydes Reviewed

    S. Mori, M. Nakamura, E. Nakamura, N. Koga, K. Morokuma

    Journal of the American Chemistry Society   Vol. 117   page: 5055   1995

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  128. The potential energy function for ligand substitution reaction of square-planar platinum(II) complex in water: the important role of three-body effect Reviewed

    C. Muguruma, N. Koga, K. Kitaura, K. Morokuma

    Journal of Chemical Physics   Vol. 103   page: 9274   1995

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  129. Quantum Chemistry Literature Data Base, Supplement 14, Bibliography of Ab Initio Calculations for 1994 Invited

    Obara, S.; Nagashima, U.; Matsushita, T.; Takano, K.; Honda, K.; Koga, N.; Matsuzawa, H.; Yabushita, S.; Yamamoto, S.; Yamabe, S.; Hosoya, H.

    J. Mol. Struct. (THEOCHEM)   Vol. 359   page: 1-422   1995

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  130. 有機金属錯体反応の基礎的分子軌道計算と反応の予測 Invited

    古賀伸明

    化学増刊   Vol. 124   page: 79-82   1995

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  131. Acetylene π-Coordination, Sippage to σ-Coordination, and 1,2-Hydrogen Migration Taking Place on a Transition Metal. The Case of Ru(II) Complex as Studied by Experiment and ab initio Molecular Orbital Simulations Reviewed

    Y. Wakatsuki, N. Koga, H. Yamazaki, K. Morokuma

    Journal of the American Chemical Society   Vol. 116   page: 8105   1994.4

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  132. Hydrogen Exchange in Polymetallic Clusters. An Ab Initio Mo Study of M3(CO)9(μ-H)33-CH), M=Os, Ru Reviewed

    J.-F. Riehl, N. Koga, K. Morokuma

    Journal of American Chemical Society   Vol. 116   page: 5414   1994

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  133. An Ab Initio Molecular Orbital Study on Adsorption at the MgO Surface. II. Site Dependence of Hydrogen Chemisorption on the(MgO)4,6,8 Clusters Reviewed

    K. Sawabe, N. Koga, K. Morokuma, Y. Iwasawa

    Journal of Chemical Physics   Vol. 101   page: 4819   1994

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  134. Theoretical Studies of Nucleophilic Additions of Monomeric and Dimeric Organometallics Reviewed

    M. Nakamura, E. Nakamura, N. Koga, K. Morokuma

    Journal of Chemical Society, Farady Transaction   Vol. 90   page: 1789   1994

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  135. Potential Energy Surface for the Ligand Substitution Reaction of Square-Planar Platinum(II) Complex : Essential Role of Repulsive Three-Body Effect Reviewed

    C. Muguruma, N. Koga, K. Kitaura, K. Morokuma

    Chemical Physics Letters   Vol. 224   page: 139   1994

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  136. Ab Initio Molecular Study of Triruthenium Complexes : Geometrical and Electronic Structure of Ru3Cp*3(μ-H)33-H)2, Ru3Cp*3(μ-H)6+, Ru3Cp*3(μ-H)3, and Rearrangement of Ru3Cp*3(μ-H)33 : η2-HCCR') Reviewed

    J.-F. Riehl, N. Koga, K. Morokuma

    Organometallics   Vol. 13   page: 4765   1994

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  137. An Ab Initio MO and MM Study on the Nature of [Ru(P-P)2"H3"]+ (P-P=dppb, diop, dpmb, dppe) Complexes Reviewed

    F. Maseras, N. Koga, K. Morokuma

    Organometallics   Vol. 13   page: 4008   1994

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  138. Quantum Chemistry Literature Data Base, Supplement 13, Bibliography of Ab Initio Calculations for 1993 Invited

    Hosoya, H.; Yamabe, S.; Nagashima, U.; Togasi, M.; Matsushita, T.; Koga, N.; Hada, M.; Matsuzawa, H.; Yabushita, S.

    J. Mol. Struct. (THEOCHEM)   Vol. 316   page: 1-392   1994

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  139. 有機金属反応のポテンシャル面 - 4族遷移金属錯体によるオレフィン重合とOs三核クラスターでのヒドリド交換 Invited

    古賀伸明

    Organometallics News     page: 38-40   1994

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  140. 理論化学は遷移金属をどこまで扱えるか? Invited

    巽 和行、古賀伸明

    化学と工業     page: 1288-1291   1994

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  141. Quantum-Chemical and Experimental Analyses on H2 Elimination from IrCl(H)2(CO)(PR3)2

    H. Itagaki, Y. Nakaoki, T. Ogata, N. Koga, K. Morokuma, and Y. Saito

    Computer Aided Innovation of New Materials II     page: 785-788   1993.4

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  142. An ab initio Molecular Orbital Study of the Electronic Structure and the Rotational Barrier of Benzene in the "Helicopter" Complex Os3(CO)9(C6H6) Reviewed

    J.-F. Riehl, N. Koga, K. Morokuma

    Organometallics   Vol. 12   page: 4788   1993.4

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  143. Ab initio study on structure and H2 dissociation reaction of tetrahydride-bridged dinuclear Ru complex, (C5H5)Ru(μ-H)4Ru(C5H5) Invited Reviewed

    Nobuaki Koga and Keiji Morokuma

    Journal of Molecular Structure   Vol. 300   page: 181   1993

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  144. Ab initio Molecular Orbital Characterization of the [Os(PR3)3"H5"]+ Complex Reviewed

    F. Maseras, N. Koga, K. Morokuma

    Journal of American Chemical Society   Vol. 115   page: 8313   1993

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  145. Ab Initio MO Calculation of (η2-C60)Pt(PH3)2 : Electronic Structure and Interaction between C60 and Pt Reviewed

    Nobuaki Koga and Keiji Morokuma

    Chemical Physics Letters   Vol. 202   page: 330   1993

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  146. Ab Initio Molecular Orbital Study of Electronic and Geometricd Structures of MCH2+ and MSiH2+ Complexes (M=Co, Rh, and Ir) Reviewed

    D. G. Musaev, N. Koga, K. Morokuma

    Journal of Chemical Physics   Vol. 99   page: 7859   1993

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  147. A Theoretical Study of Hydride Attack on the η5-Cyclopentadienyltricarbonyliron Cation Reviewed

    D. A. Brown, N. J. Fitzpatrick, P. J. Groarke, N. Koga, K. Morokuma

    Organometallics   Vol. 12   page: 2521   1993

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  148. Triplet-Singlet Intersystem Crossing as the Second Step of Cycloaddition of Triplet Penta-1,4-diene. An Ab Initio MO Study Invited Reviewed

    M. Ohsaku, N. Koga, K. Morokuma

    Journal of Chemical Society, Perkin Transaction 2     page: 71   1993

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  149. SiH, SiSi, and CH Bond Activation by Coordinatively Unsaturated RhCl(PH3)2. Ab Initio MO Study Reviewed

    Nobuaki Koga and Keiji Morokuma

    Journal of American Chemical Society   Vol. 115   page: 6883   1993

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  150. An Ab initio Study of the Molecular and Electronic Structure of CoCH2+ and the Reaction Mechanism : CoCH2++H2 Reviewed

    D. G. Musaev, N. Koga, K. Morokuma, K. A. Nguyen, M. S. Gordon, T. R. Cundari

    Journal of Physical Chemistry   Vol. 97   page: 11435   1993

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  151. Theoretical Studies on the Reaction of Methyllithium Open Dimer with Formaldehyde Reviewed

    E. Nakamura, M. Nakamura, N. Koga, K. Morokuma

    Journal of American Chemical Society   Vol. 115   page: 11016   1993

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  152. An Ab Initio Molecular Orbital Study on the [Os(PR3)3H4] System. Peeking into the Peculiarities of Seven-Coordination Reviewed

    F. Maseras, X.-K. Li, N. Koga, K. Morokuma

    Journal of American Chemical Society   Vol. 115   page: 10974   1993

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  153. Metallaboranes with Group 8 and 9 Transition Metals. Is Accurate ab initio Molecular Orbital Calculation of Structure, Stability, and NMR Chemical Shifts Possible? Reviewed

    A. M. Mebel, D. G. Musaev, N. Koga, K. Morokuma

    Bulletin of the Chemical Society of Japan   Vol. 66   page: 3259   1993

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  154. A Theoretical Study on Hydrozirconation Reviewed

    J. Endo, N. Koga, K. Morokuma

    Organometallics   Vol. 12   page: 2777   1993

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  155. An ab initio MO Study on Catalysis of [Ru(OAc)Cl(PEtPh2)3] for Selective Methanol Dehydrogenation Reviewed

    H.Itagaki, N. Koga, K. Morokuma, Y. Saito

    Organometallics   Vol. 12   page: 1648   1993

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  156. Ab Initio Molecular Orbital Study of the Electronic and Geometrical Structure of RhCH2+ and the Reaction Mechanism : RhCH2++H2→Rh++CH4 Reviewed

    D. G. Musaev, N. Koga, K. Morokuma

    Journal of Physical Chemistry   Vol. 97   page: 4064   1993

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  157. Theoretical Studies on Carbometallation of Cyclopropene, Transition Structures of the Addition of Me-, MeLi, MeCu, and Me2Cu-, and Origin of High Reactivity of the Strained Double Bond. Reviewed

    E. Nakamura, M. Nakamura, Y. Miyachi, N. Koga, K. Morokuma

    Journal of the American Chemical Society   Vol. 115   page: 99   1993

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  158. Ab Initio MO Calculations of Electronic Coupling Matrix Elements on Model Systems for Intramolecular Electron Transfer, Hole Transfer, and Triplet Energy Transfer : Distance Dependence and Pathway in Electron Transfer and Relationship of Triplet Energy Trasnfer with Electron and Hole Transfer Reviewed

    N. Koga, K. Sameshima, K. Morokuma

    Journal of Physical Chemistry   Vol. 97   page: 13117   1993

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  159. An ab initio MO Study on Ethylene and Propylene Insertion into the Ti-CH3 Bond in CH3TiCl2+ as a model of Homogeneous Olefin Polymerization Reviewed

    H. Kawamura-Kuribayashi, N. Koga, and K. Morokuma

    Journal of American Chemical Society   Vol. 114   page: 2359-2367   1992.4

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  160. An Ab Initio MO Study on Adsorption at the MgO Surface I. H2 Chemisorption on the (MgO)4 Cluster Reviewed

    K. Sawabe, N. Koga, K. Morokuma, and Y.Iwasawa

    Journal of Chemical Physics   Vol. 97   page: 6871-6879   1992.4

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  161. An Ab Initio MO and MM Study on Homogeneous Olefin polymerization with Silylene-Bridged Zirconocene catalyst and Its Regio-and Stereoselectivity Reviewed

    H. Kawamura-Kuribayashi, N. Koga and K. Morokuma

    Journal of American Chemical Society   Vol. 114   page: 8687   1992

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  162. Ab Initio MO Study of C60 Anion Radical : The Jahn-Teller Effect and Electronic Structure Reviewed

    N. Koga and K. Morokuma

    Chemical Physics Letters   Vol. 196   page: 191   1992

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  163. Theoretical Studies of Heteroatom-Directed Carbometalation. Addition of MeCu, Me2Cu-, and MeLi to Substituted Acelylenes Reviewed

    E. Nakamura, Y. Miyachi, N. Koga, K. Morokuma

    Journal of American Chemical Society   Vol. 114   page: 6686   1992

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  164. 有機金属触媒反応の素反応過程のポテンシャル面 - オレフィン挿入反応を中心として Invited

    古賀伸明、諸熊奎治

    Organometallics News     page: 58-62   1992

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  165. 遷移金属錯体反応の量子化学 - H-H、C-Hσ結合と遷移金属錯体の相互作用 Invited

    古賀伸明

    季刊化学総説   Vol. 13   page: 102-112   1991.4

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  166. Ab Initio MO Studies of Catalytic Elementary Reactions and Catalytic Cycles of Transition Metal Complexes Invited Reviewed

    N. Koga and K. Morokuma

    Chem. Rev.   Vol. 91   page: 823-842   1991

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  167. Carbonyl Insertion into Pd-H Bond of HPd(R)(CO)(PH3)(R=CH3, H) and Comparison with That into Pd-CH3 Bond. Ab Initio MO Study Invited Reviewed

    N. Koga and K. Morokuma

    New Journal of Chemistry   Vol. 15   page: 749   1991

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  168. Comparison of Biradical Formation between Enediyne and Enyne-Allene. Ab initio CASSCF and MRSDCI Study Reviewed

    N. Koga and K. Morokuma

    Journal of American Chemistry Society   Vol. 113   page: 1907-1911   1991

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  169. Structure of Dinuclear Complex (Cp *Rh)2(CH3)2(μ-CH2)2 and CC Coupling Reaction of its Model Complexes. An ab initio MO Study Reviewed

    N. Koga and K. Morokuma

    Organometallics   Vol. 10   page: 946   1991

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  170. On Incorrect Behavior of Single Annihilation Equations of Spin-Projected UHF and UMP Energies Reviewed

    N. Koga, K. Yamashita, and K. Morokua

    Chemical Physics Letters   Vol. 184   page: 359-362   1991

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  171. Ab Initio MO and SD-CI Study of Ni(PH3)2(CO2). Electron Correlation Effects on Geometry, Binding Energy, and Electronic Structure Reviewed

    S. Sakaki, N. Koga, and K. Morokuma

    Inorganic Chemistry   Vol. 29   page: 3110-3116.   1990.4

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  172. Ab initio Potential Energy Surface and Electron Correlation Effect in CH Activation of CH4 by Coordinatively Unsaturated RhCl(PH3)2 Reviewed

    N. Koga and K. Morokuma

    Journal of Physical Chemistry   Vol. 94   page: 5454   1990

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  173. Origin of Exo Selectivity in Norbornene. An Ab Initio MO Study Reviewed

    N. Koga, T. Ozawa, and K. Morokuma

    Journal of Physical Organic Chemistry   Vol. 39   page: 519-533   1990

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  174. A Simple Scheme of Estimating Substitution or Substituent Effects in the ab Initio MO Method Based on the Shift Operator Reviewed

    N. Koga and K. Morokuma

    Chemical Physics Letters   Vol. 172   page: 243-248   1990

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  175. Ab initio Molecular Orbital Studies of Intermediates and Transition States of Organometallic Elementary Reactions and Homogeneous Catalytic Cycles Invited Reviewed

    N. Koga and K. Morokuma

    Topics in Physical Organometallic Chemistry   Vol. 39   page: 1-35   1989

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  176. "Potential Energy Surface of Olefin Hydrogenation by Wilkinson Catalyst: Comparison between Trans and Cis Intermediates" in "The Challenge of d and f Electrons. Theory and Computation" Invited Reviewed

    N. Koga and K. Morokuma

    ACS Symposium Series   Vol. 394   page: 77-91   1989

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  177. Chemical Calculation on Japanese Supercomputers Invited Reviewed

    K. Morokuma, U. Nagashima, S. Yamamoto, N. Koga, S. Obara, and S. Yabushita

    Methods in Computational Chemistry   Vol. 3   page: 147-165   1989

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  178. Electronic Structure and Enhanced Reactivity of Carbon Dioxide Coordinated with Rhodium(I) Complex. An ab-initio MO Study Reviewed

    S. Sakaki, T. Aizawa, N. Koga, K. Morokuma, and K. Ohkubo

    Inorganic Chemistry   Vol. 28   page: 103-109   1989

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  179. Facile Regioselective Ligand Substitution for the In-Plane Bridging Acetates in Octakis(μ-acetato-O,O')tetraplatinum(II) Reviewed

    T. Yamaguchi, Y. Sasaki, Y.; Nagasawa, A.; Ito, T.; Koga, N.; Morokuma, K. "

    Inorganic Chemistry   Vol. 28   page: 4311-4312   1989

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  180. Analytic Second Derivatives with Model Potentials at SCF and MP2 level Reviewed

    D. A. Jayatilaka, R. D. Amos, and N. Koga

    Chemical Physics Letters   Vol. 163   page: 151-156   1989

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  181. A Theoretical Study of the Thermal Degenerate Rearrangement in Methylenecyclobutane Reviewed

    P. N. Skancke, N. Koga, and K. Morokuma

    Journal of American Chemical Society   Vol. 111   page: 1559-1563   1989

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  182. Ab Initio MO Study of Olefin Hydrogenation by the Wilkinson Catalysis Reviewed

    C. Daniel, N. Koga, J. Han, X. Y. Fu, and K. Morokuma

    Journal of American Chemical Society   Vol. 110   page: 3773-3787   1988.4

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  183. SiC Agostic Interaction with Ti: Origin of Alkenyl Group Distortion in Ti(C(SiH2CH3)=CH2)X2+. An ab Initio MO Study Reviewed

    N. Koga and K. Morokukma

    Journal of American Chemical Society   Vol. 110   page: 108-112   1988.4

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  184. Rearrangement through Berry Pseudorotation and Olefin Insertion of d8 Five Coordinate Rh(H)(C2H4)(CO)2(PH3). An ab Initio MO Study Reviewed

    N. Koga, S-Q Jin, and K. Morokuma

    Journal of American Chemical Society of Japan   Vol. 110   page: 3417-3425   1988.4

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  185. Study of the Effect of Structural Factors on the Magnetism of Di-μ-alkoxodicopper(II) Complexes by Ab Initio MO Calculations Reviewed

    M. Handa, N. Koga, and S. Kida

    Bulletin of the Chemical Society of Japan   Vol. 61   page: 3853-3857   1988

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  186. Potential Energy Profile of a Full Catalytic Cycle of Olefin Hydrogenation by the Wilkinson Catalyst Reviewed

    N. Koga, C. Daniel, J. Han, X. Y. Fu, and K. Morokuma

    Journal of American Chemical Society of Japan   Vol. 109   page: 3455-3456   1987

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  187. 錯体触媒プロセスへの理論的アプローチ Invited Reviewed

    古賀伸明

    化学と工業   Vol. 40   page: 116-119   1987

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  188. 非経験的分子軌道法を用いた遷移金属触媒反応機構の解明 Invited

    古賀伸明、諸熊奎治

    有機合成化学協会誌   Vol. 456-457   page: 1055-1064   1987

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  189. 分子軌道理論で求めた遷移金属錯体触媒のポテンシャ Invited

    古賀伸明、諸熊奎治

    触媒   Vol. 29   page: 369-372   1987

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  190. Theoretical Study of Structure and Energy of [HCOO]+ and [COOH]+ and Their Rearrangement Reviewed

    J. G. Yu, X. Y. Fu, R. Z. Liu, K. Yamashita, N. Koga, and K. Morokuma

    Chemical Physics Letters   Vol. 125   page: 438-442   1986.4

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  191. "Transition State for Carbonyl and Olefin Insertion Reactions" in "Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry" Invited Reviewed

    N. Koga and K. Morokuma

    NATO Advanced Science Institutes Series C   Vol. 176   page: 351-361   1986

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  192. Mechanism of Carbonyl Insertion Reaction of Pd and Pt complexes. An Ab Initio MO Study Reviewed

    N. Koga and K. Morokuma

    Journal of American Chemical Society   Vol. 108   page: 6136   1986

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  193. Ab Initio Study of the Low-Lying Triplet States of Chlorobenzene Reviewed

    S. Nagaoka, T. Takemura, H. Baba, N. Koga, and K. Morokuma

    Journal of Physical Chemistry   Vol. 90   page: 759-763   1986

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  194. Molecular Final-State Interaction in Triton Decay Reviewed

    J. Arafune, N. Koga, K. Morokuma, and T. Watanabe

    Journal of Physical Society Japan   Vol. 55   page: 3813-3818   1986

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  195. Estimates of Molecular Effects on the Neutrino Mass Determination by Triton Decay Reviewed

    J. Arafune, N. Koga, K. Morokuma, and T. Watanabe

    Journal of Physical Society of Japan   Vol. 55   page: 3806-3812   1986

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  196. Role of Agostic Interaction in β-Elimination of Pd and Ni Complexes. An Ab Initio MO Study Reviewed

    N. Koga, S. Obara, K. Kitaura, K. Morokuma

    Journal of American Chemical Society   Vol. 107   page: 7109   1985

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  197. A Theoretical Study of Lone-Pair Orbitals in Chemical Interactions Reviewed

    H. Fujimoto, T. Yamasaki, I. Hataue, and N. Koga

    Journal of Physical Chemistry   Vol. 89   page: 779-782   1985

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  198. Determination of the Lowest Energy Point on the Crossing Seam between Two Potential Surfaces using the Energy Gradient Reviewed

    N. Koga and K. Morokuma

    Chemical Physics Letters   Vol. 119   page: 371   1985

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    Authorship:Lead author   Language:English   Publishing type:Research paper (scientific journal)  

  199. A Theoretical Study of Olefin Insertions into Ti-C an Ti-H Bonds. An Analysis by Paired Interacting Orbitals Reviewed

    H. Fujimoto, T. Yamasaki, H. Mizutani, and N. Koga

    Journal of American Chemical Society   Vol. 107   page: 6157-6161   1985

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  200. Alkyl Migration or Carbonyl Migration? Ab Initio MO Study of Reaction Mechanism for Carbonyl Insertion of Pd Complex

    N. Koga and K. Morokuma

    Journal of American Chemical Society   Vol. 107   page: 7230-7231   1985

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  201. Intramolecular CH...M Interaction: Ab Initio MO Study of the Structure of Ti(CH3)(PH3)(X)2(Y) Reviewed

    S. Obara, N. Koga, and K. Morokuma

    Journal of Organometallic Chemistry   Vol. 270   page: C33-C36   1984.4

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  202. Orbital Transformations in Configuration Analysis. A Simplification in the Description of Charge Transfer Reviewed

    H. Fujimoto, N. Koga, and I. Hataue

    Journal of Physical Chemistry   Vol. 88   page: 3539-3544   1984.4

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  203. Intramolecular CH...M Interaction: Theoretical Study of the Structure of Six-Coordinate Ti(C2H5)(PH3)2(X)2(Y) Reviewed

    N. Koga, S. Obara, and K. Morokuma

    Journal of American Chemical Society   Vol. 106   page: 4625-4626   1984.4

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  204. Potential-energy Surfaces for Chemical Reactions Invited Reviewed

    K. Morokuma, K. Ohta, N. Koga, S. Obara, and E. R. Davidson

    Faraday Symp. Chem. Soc.   Vol. 19   page: 49-61   1984

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  205. Ring-Opening of Oxirane by Nucleophilic Attack. Transition States and Paired Interacting Orbitals Reviewed

    H. Fujimoto, I. Hataue, N. Koga, and T. Yamasaki

    Tetrahedron Letters   Vol. 25   page: 5339-5342   1984

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  206. 三次元化合物の芳香族性 Invited

    古賀伸明、藤本 博

    化学   Vol. 38   page: 808-810   1983

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    Authorship:Lead author   Language:Japanese  

  207. Hybrid Molecular Orbitals for Interacting Systems. Elucidation of Catalytic Activities Reviewed

    H. Fujimoto and N. Koga

    Tetrahedron Letters   Vol. 23   page: 4357-4360   1982

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  208. Hybrid Molecular Orbitals for Interacting Systems. Elucidation of Catalytic Activities Reviewed

    H. Fujimoto and N. Koga

    Tetrahedron Letters   Vol. 23   page: 5559-5562   1982

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  209. A Theoretical Discrimination of Active Regions of Molecules in Chemical Reactions Invited Reviewed

    H. Fujimoto, N. Koga, M. Endo, I. Hataue, and K. Fukui

    Israel Journal of Chemistry   Vol. 23   page: 49-52   1982

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  210. Interaction Frontier Orbitals Reviewed

    K. Fukui, N. Koga, and H. Fujimoto

    Journal of American Chemical Society   Vol. 103   page: 196-197   1981

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  211. Hybrid Molecular Orbitals for Reacting Systems. Elucidation of Reactive Domains Reviewed

    H. Fujimoto, N. Koga, M. Endo, and K. Fukui

    Tetrahedron Letters   Vol. 22   page: 3427-3430   1981

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  212. Hybrid Molecular Orbitals for Reacting Systems Reviewed

    H. Fujimoto, N. Koga, M. Endo, and K. Fukui

    Tetrahedron Letters   Vol. 22   page: 1263-1266   1981

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  213. A Coupled Fragment Molecular Orbital Method for Interacting Systems Reviewed

    H. Fujimoto, N. Koga, and K. Fukui

    Journal of American Chemical Society   Vol. 103   page: 7452-7457   1981

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Books 10

  1. 錯体化学選書10 金属錯体の量子・計算化学

    山口 兆、榊 茂好、増田秀樹 編( Role: Joint author)

    三共出版  2014.10 

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    Language:Japanese

  2. 第5版 実験化学講座12.計算化学

    古賀伸明( Role: Joint author)

    丸善  2004.3 

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    Language:Japanese

  3. 集積型金属錯体の科学、物質機能の多様性を求めて

    大川尚士、伊藤翼 編( Role: Joint author)

    化学同人  2003.4 

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    Language:Japanese

  4. "Determination of Transition State Structures on Potential Energy Surfaces" in "The Transition State - A Theoretical Approach"

    ( Role: Joint author)

    Kodansha  1999.4 

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    Language:English

  5. 大学院講義有機化学 I、分子構造と反応・有機金属化学

    野依良治、柴崎正勝、鈴木啓介、玉尾晧平、中筋一弘、奈良坂紘一 編( Role: Joint author)

    東京化学同人  1999 

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    Language:Japanese

  6. "Transition States in Organometallic Reactions" in "The Transition State - A Theoretical Approach"

    N. Koga( Role: Joint author)

    Kodansha  1999 

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    Language:English

  7. "Carbonyl Migratory Insertions" in "Theoretical Aspects of Homogeneous Catalysis : Applications of Ab Initio Molecular Orbital Theory ; Catalysis by Metal Complexes"

    N. Koga and K. Morokuma( Role: Joint author)

    Kluwer  1995.4 

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    Language:English

  8. "Alkene Migratory Insertions and C-C Bond Formations" in "Theoretical Aspects of Homogeneous Catalysis : Applications of Ab Initio Molecular Orbital Theory ; Catalysis by Metal Complexes"

    N. Koga and K. Morokuma( Role: Joint author)

    Kluwer  1995 

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    Language:English

  9. "Hydrogen Transfer from Transition Metal Hydrides: Theoretical Aspects" in "Transition Metal Hydrides: Recent Advances in Theory and Experiment"

    N. Koga and K. Morokuma( Role: Joint author)

    Verlag  1991 

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    Language:English

  10. "Supercomputing Activities in Computational Chemistry in Japan" in "High Performance Computing: Research and Practice in Japan"

    K. Morokuma, U. Nagashima, S. Yamamoto, N. Koga, S. Obara, and S. Yabushita( Role: Joint author)

    Wiley  1991 

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Presentations 134

  1. 1,3,5-トリメトキシベンゼンのマレイミド類への1,4-付加反応

    HOR Seanghai・尾山公一・古賀伸明・塚本眞幸

    第52回 中部化学関係学協会支部連合秋季大会(静岡)  2021.10.31  中部化学関係学協会支部連合協議会

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    Event date: 2021.10

    Presentation type:Oral presentation (general)  

    Venue:オンライン   Country:Japan  

  2. Red Moon法によるSN1反応における構造異性体形成シミュレーション: 鏡像体過剰率の決定因子について

    鈴木雄一, 矢越啓明、古賀伸明, 長岡正隆

    第15回分子科学討論会2021 札幌  2021.9.18  分子科学会

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    Event date: 2021.9

    Presentation type:Oral presentation (general)  

    Venue:オンライン   Country:Japan  

  3. 対アニオンの影響に着目した(pyridylamido)Hf 触媒によるオレフィン重合反応活性に関する計算化学的解析

    三澤 奈々、鈴木 雄一、古賀 伸明、⻑岡 正隆

    分子科学会オンライン討論会 

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    Event date: 2020.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  4. Computational chemical analysis of olefin polymerization reaction by (pyridylamido)Hf catalyst: The influence of counteranions on reaction rates

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    Event date: 2020.3

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  5. Theoretical Study of Olefin Polymerization Reaction by Phenoxy-Imine Catalyst

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    Event date: 2020.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  6. Microscopic Explanation of the Enantiomeric Excess in SN1 Reaction in Solution: A Full Atomistic Simulation Study International conference

    Y. Suzuki, H.Yagoshi, N.Koga, M.Nagaoka

    the Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists 

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    Event date: 2019.9 - 2019.10

    Language:English   Presentation type:Poster presentation  

    Venue:the University of Sydney   Country:Japan  

  7. Full atomistic simulation of ethylene/1-octene copolymerization reaction process by (pyridylamido)Hf(IV) catalyst International conference

    N.Misawa, Y. Suzuki, N.Koga, M.Nagaoka

    the Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists 

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    Event date: 2019.9 - 2019.10

    Language:English   Presentation type:Poster presentation  

    Venue:the University of Sydney   Country:Japan  

  8. Synthesis and quantitative characterization of coumarin caged D-luciferin International coauthorship

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  9. Theoretical study for Genji-botaru Firefly bioluminescence spectra using QM/MM method

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  10. Full atomistic simulation of ethylene/1-octene copolymerization reaction process by (pyridylamido)Hf(IV) catalyst

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  11. Theoretical analysis of the active site opening mechanism in olefin polymerization reaction by phenoxy-imine catalyst

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  12. Theoretical analysis of the stereoregularity in propylene polymerization reaction by ansa-zirconocene catalyst

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  13. Computational Chemical Analysis of Formation Mechanism of Enantiomers in SN1 Reaction: On Microscopic Origin of the Excess of Enantiomer Formation

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  14. Computational Approach to Understand the Active Site Opening Mechanism for Zirconium Bis(phenoxy-imine) Ion-pair

    Soumen Saha, Hirokazu Moriya, Nobuaki Koga and Masataka Nagaoka

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    Event date: 2019.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  15. Red Moon方法論を用いた(pyridylamido)Hf(IV)触媒によるエチレン/1-オクテン共重合シミュレーション

    三澤奈々・鈴木雄一・古賀伸明・長岡正隆

    シンポジウム「化学反応経路探索のニューフロンティア2019」 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名大東山キャンパス   Country:Japan  

  16. (ピリジルアミド)ハフニウム(IV)触媒によるエチレン重合過程の全原子シミュレーション

    松本健太郎、鈴木雄一、高柳昌芳、古賀伸明、長岡正隆

    第68回高分子学会年次大会 

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    Event date: 2019.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪府立国際会議場   Country:Japan  

  17. Red Moon方法論を用いた(pyridylamido)Hf(IV)触媒によるエチレン重合シミュレーション

    松本健太郎、鈴木雄一、高柳昌芳、古賀伸明、長岡正隆

    第22回理論化学討論会 

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    Event date: 2019.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:北海道大学学術交流会館   Country:Japan  

  18. Possibility of Mechano-chemical Decomposition of Perfluoropolyether Lubricants in Heat-assisted Magnetic Recording: A Molecular Dynamics Study International conference

    Hedong Zhang, Kento Kawai, Takayuki Kobayashi, Nobuaki Koga, Kenji Fukuzawa, Shintaro Itoh

    The Asia-Pacific Magnetic Recording Conference 2018 (APMRC 2018) 

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    Event date: 2018.11

    Language:English   Presentation type:Oral presentation (general)  

    Venue:Shanghai   Country:China  

  19. 遷移金属錯体による触媒反応の反応機構の理論的研究 Invited

    古賀伸明

    シンポジウム「化学反応経路探索のニューフロンティア2018」 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:九州大学筑紫キャンパス   Country:Japan  

  20. メタノール溶媒中における3-クロロ-3,7-ジメチルオクタンのSN1反応に関する量子化学的解析:鏡像異性体生成機構の微視的理解に向けて

    矢越 啓明,鈴木 雄一,古賀 伸明,長岡 正隆

    第12回分子科学討論会 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡国際会議場   Country:Japan  

  21. 水溶液中のクマリン・ケージドルシフェリンの吸収スペクトルの理論的研究

    薄倉 淳子、樋山 みやび、倉田 麻貴、挾間 優治、Xingping Qiu、Francoise Winnik、古賀 伸明、秋山 英文

    第12回分子科学討論会 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡国際会議場   Country:Japan  

  22. トリスビピリジン鉄(II)錯体の電荷移動励起状態とd-d励起状態を記述するモデルハミルトニアンの開発

    井内 哲、古賀伸明

    第12回分子科学討論会 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡国際会議場   Country:Japan  

  23. 潤滑油分子の分解過程における水素発生機構に関する量子化学的解析

    伊藤 元博,鈴木 雄一,張 賀東,古賀 伸明,長岡 正隆

    第12回分子科学討論会 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡国際会議場   Country:Japan  

  24. ansa-zirconocene触媒によるオレフィン重合反応における活性点解放機構の理論的解析

    田中 佑一、守屋 宏一、松本 健太郎、Karakkadparambil Sankaran Sandhya、高柳 昌芳、古賀 伸明、長岡 正隆

    第12回分子科学討論会 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡国際会議場   Country:Japan  

  25. DFT Study of Hydrosilylation of Imine Mediated by Fe Methyl Complex International coauthorship International conference

    N. Koga, A. A. Dahy

    28th International Conference on Organometallic Chemistry 

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    Event date: 2018.7

    Language:English   Presentation type:Poster presentation  

    Venue:Congress & Exhibition Centre, Florence   Country:Italy  

  26. Absorption spectra of firefly oxyluciferin from first principle molecular dynamics simulations International conference

    Miyabi Hiyama, Yoshifumi Noguchi, Motoyuki Shiga, Osamu Sugino, Hidefumi Akiyama, Nobuaki Koga

    20th International Symposium on Biolluminescence and Chemiluminescence 

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    Event date: 2018.5

    Language:English   Presentation type:Oral presentation (general)  

    Venue:La Cite - the Nantes Events Center   Country:France  

  27. A Computational Investigation for Determining the Most Stable Isomer of Zirconium bis(phenoxy-imine) Cation International conference

    S. Saha, K. Matsumoto, M. Takayanagi, S. K. Sankaran, N. Koga, M. Nagaoka

    The Eighth Asia-Pacific Conference of Theoretical and Computational Chemistry 

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    Event date: 2017.12

    Language:English   Presentation type:Poster presentation  

    Venue:Indian Institute of Technology, Bombay   Country:India  

  28. pH dependence of oxidation reaction pathway of firefly luciferin

    Miyabi Hiyama, Hidefumi Akiyama, Nobuaki Koga

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    Event date: 2017.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  29. Theoretical study for electronic excited states of Coumarin caged-luciferin

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    Event date: 2017.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  30. Theoretical study on mechanism of stereoregular polymerization catalyzed by ion pair active species of Hf complex

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    Event date: 2017.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  31. Inhomogeneous fluctuation of the hydration structure surrounding oxyluciferin anion

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    Event date: 2017.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  32. Instantaneous absorption spectra of firefly oxyluciferin using the first principle molecular dynamics simulations International conference

    Miyabi Hiyama, Yoshifumi Noguchi, Motoyuki Shiga, Osamu Sugino, Hidefumi Akiyama, Nobuaki Koga

    the 11th Triennial Congress of the World Association of Theoretical and Computational Chemists 

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    Event date: 2017.8 - 2017.9

    Language:English   Presentation type:Poster presentation  

    Venue:GASTEIG Cultural Center, Munich   Country:Germany  

  33. Effects of water solvation on absorption spectra of firefly oxyluciferin International conference

    Nobuaki Koga, Miyabi Hiyama, Yoshifumi Noguchi, Motoyuki Shiga, Osamu Sugino, Hidefumi Akiyama

    The 28th International Conference on Photochemistry 

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    Event date: 2017.7

    Language:English   Presentation type:Poster presentation  

    Venue:Strasbourg Convention & Exhibition Centre   Country:France  

  34. Counter anion effect in propylene polymerization catalyzed by (pyridylamide)Hf(IV) catalyst

    MATSUMOTO, Kentaro; TAKAYANAGI, Masayoshi; KARAKKADPARAMBIL SANKARAN, Sandhya; KOGA, Nobuaki; NAGAOKA, Masataka

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    Event date: 2017.6

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  35. An active site opening mechanism in ion pair of (pyridylamide)Hf(IV) catalyst: An associative mechanism

    MATSUMOTO, Kentaro; KARAKKADPARAMBIL SANKARAN, Sandhya; TAKAYANAGI, Masayoshi; KOGA, Nobuaki; NAGAOKA,Masataka

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    Event date: 2017.3

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  36. アントシアニンを用いた色素増感太陽電池のTiO2への吸着と発電効率

    木村友紀, 前田 猛, 井内 哲, 古賀伸明, 村田靖次郎, 若宮淳志, 吉田久美

    日本化学会第97春季年会 

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    Event date: 2017.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:慶應大学日吉キャンパス   Country:Japan  

  37. Hydration effects on absorption and fluorescence spectra of firefly oxyluciferin

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    Event date: 2016.11

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  38. Theoretical Study of Photoabsorption and Emission of Firefly- Bioluminescence-Related Molecules Invited International conference

    Nobuaki Koga

    International Symposium on Multi-Scale Simulation of Condensed- Phase Reacting Systems - MSCRS2016 

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    Event date: 2016.10

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Nagoya   Country:Japan  

  39. ホタルルシフェリン酸化反応経路の理論的研究

    樋山みやび、秋山英文、古賀伸明

    第10回分子科学討論会 

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    Event date: 2016.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:神戸   Country:Japan  

  40. Role of Mg-Ti Rock Salt Additive on the Hydrogen Storage Behavior of MgH2: Correlation Between Experimental Observations and DFT Calculations International conference

    K.S.Sandhya, D. Pukazhselvan, Andrei V.Kovalevsky, Nobuaki Koga and Duncan P. Fagg

    7th International Conference on Nanomaterials 

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    Event date: 2016.7

    Language:English   Presentation type:Poster presentation  

    Venue:Aveiro   Country:Portugal  

  41. Trimerization Of Acetylene In The Presence Of Iridium Complex Catalysts. A Computational Study International conference

    AbdelRahman A. Dahy and Nobuaki Koga

    27th International Conference on Organometallic Chemistry 

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    Event date: 2016.7

    Language:English   Presentation type:Poster presentation  

    Venue:Melbourne   Country:Australia  

  42. Theoretical absorption and fluorescence spectra of firefly oxyluciferin with the effects of vibronic transitions and water solvation Invited International conference

    Miyabi Hiyama, Yoshifumi Noguchi, Hidefumi Akiyama, Kenta Yamada, Nobuaki Koga

    19th International Symposium on Biolluminescence and Chemiluminescence 

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    Event date: 2016.5 - 2016.6

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Taukuba   Country:Japan  

  43. 鎖往復重合におけるカチオン性Hf触媒と対アニオンの挙動に関する分子動力学的研究

    松本 健太郎,K. S. Sandhya,高柳 昌芳,古賀伸明,長岡正隆

    日本化学会 第96春季年会 (2016) 

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    Event date: 2016.3

    Language:Japanese   Presentation type:Poster presentation  

    Venue:同志社大学京田辺キャンパス   Country:Japan  

  44. Theoretical study for photoluminescence of firefly-bioluminescence-related molecules International conference

    PACIFICHEM2015 

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    Event date: 2015.12

    Language:English   Presentation type:Oral presentation (general)  

    Country:United States  

  45. All-electron first-principles X-ray adsorption spectra calculations for acetone and acetic acid International conference

    PACIFICHEM2015 

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    Event date: 2015.12

    Language:English   Presentation type:Poster presentation  

    Country:United States  

  46. Analysis for vibronic structures in absorption and fluorescence spectra of firefly oxyluciferin in aqueous solutions

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    Event date: 2015.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  47. Trimerization of Acetylene in the Presence of (PH2CH2CH2PH2)IrCl as a Catalyst. A Computational Study

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    Event date: 2015.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  48. Mechanistic Studies of Co-polymerization via ZnR2-mediated Chain shuttling between Zr and Hf Catalysts

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    Event date: 2015.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  49. Theoretical study of polymer chain exchange reaction toward understanding chain-shuttling polymerization

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    Event date: 2015.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  50. Analysis of Photoluminescence Pathways of Firefly Oxyluciferin in Aqueous Solution

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    Event date: 2015.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  51. Theoretical Study on the Trimerization of Acetylene in the Presence of TpIr Catalyst

    A.A. Dahy, N. Koga

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    Event date: 2015.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  52. スピン状態変化を伴う鉄(II)錯体の励起状態ダイナミクスの分子動力学シミュレーション研究

    井内哲,古賀伸明

    第18回理論化学討論会 

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    Event date: 2015.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪大学会館   Country:Japan  

  53. Stereochemistry of propylene polymerization on C2 symmetric [SiH2(Ind)2ZrCH3]+

    K.S. Sandhya, N. Koga, M. Nagaoka

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    Event date: 2015.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  54. ホタル生物発光関連分子における分光的性質の理論研究

    樋山みやび、野口良史、望月敏光、山田健太、秋山英文、古賀伸明

    機能物性融合科学研究会シリーズ(1)「光機能」 

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    Event date: 2014.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京大学物性研究所   Country:Japan  

  55. 量子化学計算による有機金属錯体の反応性の解明

    古賀伸明

    第2回CUTEシンポジウム­–コンピュータ化学– 

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    Event date: 2014.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:津   Country:Japan  

  56. Theoretical Analysis of Absorption Spectra of Oxyluciferin in Aqueous Solutions

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    Event date: 2014.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  57. 鉄(II)錯体の励起状態におけるスピン状態変化ダイナミクスの動力学シミュレーション研究

    井内哲、古賀伸明

    第8回分子科学討論会 

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    Event date: 2014.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東広島   Country:Japan  

  58. ホタル生物発光関連分子の光ルミネッセンスの理論的研究

    樋山みやび、秋山英文、古賀伸明

    第8回分子科学討論会 

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    Event date: 2014.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東広島   Country:Japan  

  59. Fe(II)錯体の励起状態におけるスピン状態変化ダイナミクスのシミュレーショ ン研究

    井内哲、古賀伸明

    第64回錯体化学討論会 

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    Event date: 2014.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  60. 第一原理GW+Bethe-Salpeter法によるアセトンと酢酸分子のX線吸収スペクトル計算

    野口良史、樋山みやび、秋山英文、原田滋久、古賀伸明

    日本物理学会2014年秋季大会 

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    Event date: 2014.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:春日井   Country:Japan  

  61. DFT Study of Two-State Mechanism for the Reaction of Cobaltacyclopetadiene with Isocyanate and Isothiocyanate International conference

    A.A. Dahy, N. Koga

    41 International Conference on Coordination Chemistry 

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    Event date: 2014.7

    Language:English   Presentation type:Poster presentation  

    Country:Singapore  

  62. Theoretical study for photoluminescence of firefly luciferin

    Miyabi Hiyama, Hidefumi Akiyama, Nobuaki Koga

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    Event date: 2014.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  63. All-electron first-principles calculations for XAS of acetone and acetic acid

    Yoshifumi Noguchi, Miyabi Hiyama, Hidefumi Akiyama, Yoshihisa Harada, Nobuaki Koga

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    Event date: 2014.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  64. 励起状態のpKaを利用したホタルルシフェリンの酸性条件下での蛍光スペクトル解析

    樋山みやび、秋山英文、古賀伸明

    第17回理論化学討論会 

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    Event date: 2014.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋   Country:Japan  

  65. アセトンと酢酸の X 線吸収スペクトルの第一原理計算

    野口良史、樋山みやび、秋山英文、原田滋久、古賀伸明

    第17回理論化学討論会 

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    Event date: 2014.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋   Country:Japan  

  66. Theoretical Study of Reactions of Nitriles with Organotransition Metal Complexes International conference

    N. Koga

    5th JCS International Symposium on Theoretical Chemistry 

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    Event date: 2013.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  67. Theoretical study for excited states of firefly-bioluminescence-related molecules International conference

    M. Hiyama, K. Yamada, T. Mochizuki, H. Akiyama, N. Koga

    5th JCS International Symposium on Theoretical Chemistry 

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    Event date: 2013.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  68. Development of model effective Hamiltonian to study low-lying d-d excited states of [Fe(bpy)3]2+ International conference

    S. Iuchi, N. Koga

    5th JCS International Symposium on Theoretical Chemistry 

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    Event date: 2013.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  69. 水溶液中におけるオキシルシフェリン励起状態の理論的研究

    樋山みやび,望月俊光、秋山英文,古賀伸明

    東京大学物性研究所短期研究会「エネルギーと新材料の物性・物質科学」 

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    Event date: 2013.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:柏   Country:Japan  

  70. ホタル生物発光関連分子の励起状態の理論的研究

    樋山みやび,秋山英文,古賀伸明

    第7回分子科学討論会 

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    Event date: 2013.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue: 京都   Country:Japan  

  71. 動力学計算に向けた鉄錯体の励起状態ポテンシャル関数の開発

    井内 哲,古賀伸明

    第7回分子科学討論会 

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    Event date: 2013.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue: 京都   Country:Japan  

  72. Theoretical study for excited states of firefly-biolumicescence-related molecules

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    Event date: 2013.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  73. Computational Study of the Mechanism of σ Bond Cleavages in the Coordination Sphere of Transition Metal Complexes

    N. Koga

    Satellite Workshop of the SCJ-JST International Symposium "International Workshop on Recent Advances in Computational and Theoretical Chemistry" 

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    Event date: 2012.11

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  74. Theoretical Assignment of Fluorescence Spectra of Firefly Luciferin in Aqueous Solutions

    M Hiyama, H. Akiyama, K. Yamada, N Koga

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    Event date: 2012.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  75. ホタルルシフェリンの吸収・蛍光スペクトルにおけるpH依存性の理論的研究ー密度汎関数計算から評価した共役酸・塩基の濃度比による解析

    樋山みやび、秋山英文、山田健太、古賀伸明

    第6回分子科学討論会 

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    Event date: 2012.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京大学本郷キャンパス   Country:Japan  

  76. 量子化学文献データベースの学術的評価

    山邊信一、細矢治夫、松下叔夫、長嶋雲兵、鷹野景子、古賀伸明、波田雅彦、松澤秀則、橋本健朗、和佐田裕明、立川仁典、西川武志、重田育照、森寛敏

    第6回分子科学討論会 

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    Event date: 2012.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京大学本郷キャンパス   Country:Japan  

  77. F-CN Bond Cleavage by Silyl Iron Complex. Electronic Effect of the Group or Atom Attached to Cyano Group. A DFT Theoretical Study

    A. A. Dahy, N. Koga

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    Event date: 2012.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  78. A DFT Study of RnX-CN (X=C, N, and O) Bond Cleavage by an Iron Silyl Complex International conference

    N. Koga, A. A. Dahy, and H. Nakazawa

    40th International Conference on Coordination Chemistry 

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    Event date: 2012.9

    Language:English   Presentation type:Poster presentation  

    Country:Spain  

  79. Silyl-Migration-Induced Reaction in Coordination Sphere: RO-CN Bond Cleavage International conference

    H. Nakazawa, K. Fukumoto, K. Hayasaka, M. Itazaki, N. Koga

    40th International Conference on Coordination Chemistry 

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    Event date: 2012.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Spain  

  80. 密度汎関数法による pKa 値をもちいたホタルルシフェリン蛍光スペクトルの解析

    樋山みやび,秋山 英文,山田健太,古賀伸明

    第15回理論化学討論会 

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    Event date: 2012.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:仙台   Country:Japan  

  81. σ Bond Cleavages in the Coordination Sphere of Transition Metals

    N. Koga

    JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  82. Theoretical Study of Absorption and Fluorescence Spectra of Firefly-Luciferin

    M Hiyama, H. Akiyama, K. Yamada, and N Koga

    JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  83. Exploring Free Energy Landscape for Chemical Reaction: Routes of Fenton's Reagent to Oxidizing Agents

    N. Yamamoto and N. Koga

    JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  84. 紅色光合成細菌の反応中心における電子移動に対するポルフィリン環側鎖の電子的効果の理論的研究

    樋山みやび, 古賀伸明

    日本物理学会第67回年次大会 

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    Event date: 2012.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:関西学院大学西宮上ヶ原キャンパス   Country:Japan  

  85. 第一原理QM/MM 法における効率的な長距離静電相互作用計算のための仮想点電荷エワルド法

    山田健太,麻田俊雄,古賀伸明,長岡正隆

    第25回分子シミュレーション討論会 

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    Event date: 2011.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学 大岡山キャンパス   Country:Japan  

  86. 水和鉄による過酸化水素の解離反応: 反応経路の自由エネルギー解析

    山本 典史、古賀 伸明、長岡 正隆

    第5回分子科学討論会 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌コンベンションセンター   Country:Japan  

  87. ホタルルシフェリンの吸収・発光スペクトルの理論的研究

    樋山 みやび、秋山 英文、古賀 伸明

    第5回分子科学討論会 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌コンベンションセンター   Country:Japan  

  88. 希土類(Gd、Sm)メタロセンカチオンを触媒とした、Al-C 結合への挿入機構によるエチレンの重合

    松浦 洋次、本間 直人、若槻 康雄、福島 里佳、吉澤 孝弘、佐藤 弘一、会田 昭二郎、タルディフ オリビエ、古賀 伸明

    第58回有機金属化学討論会 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  89. ホタルルシフェリンの発光スペクトルの理論的研究

    樋山みやび、 秋山英文、 古賀伸明

    原子衝突研究協会第36回年会 

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    Event date: 2011.8

    Language:Japanese   Presentation type:Poster presentation  

    Venue:新潟大学   Country:Japan  

  90. Theoretical study of electron transfer in Rhodobacter sphaeroides reaction center International conference

    M Hiyama and N Koga

    The 5th Asia and Oceania Conference for Photobiology  

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    Event date: 2011.7 - 2011.8

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  91. Theoretical Study of Absorption and Fluorescence Spectra of Firefly-Luciferin

    樋山みやび,秋山英文,古賀伸明

    第27回化学反応討論会 

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    Event date: 2011.6

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京   Country:Japan  

  92. 紅色光合成細菌の反応中心における置換基効果の理論的研究

    樋山みやび,古賀伸明

    日本化学会第91春季年会 

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    Event date: 2011.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:横浜   Country:Japan  

  93. Theoretical study of the reaction of 1,6-heptadiyne and acetylene in the presence of the Wilkinson catalyst International conference

    AbdelRahman A. Dahy and Nobuaki Koga

    PACIFICHEM2010 

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    Event date: 2010.12

    Language:English   Presentation type:Poster presentation  

    Country:United States  

  94. QM/MM法におけるQM電子分布を再現する点電荷分布評価法

    山田 健太,小谷野 哲之,岡本 拓也,麻田 俊雄,古賀 伸明,長岡 正隆

    第4回分子科学討論会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:大阪   Country:Japan  

  95. A hybrid-type Data Base: Quantum Chemistry Literature Data Base II - New Concept and New Methodology –

    第13回理論化学討論会 

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    Event date: 2010.5

    Language:English   Presentation type:Poster presentation  

    Venue:札幌   Country:Japan  

  96. コバルタシクロペンタジエンとシアン化水素からのピリジン生成に関する理論的研究

    AbdelRahman A. Dahy,古賀伸明

    第13回理論化学討論会 

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    Event date: 2010.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌   Country:Japan  

  97. 鉄シリル錯体によるシアナミドとジメチルシア ナミドの N-CN 結合切断反応の理論的研究

    AbdelRahman A. Dahy,古賀 伸明,中沢 浩

    第56回有機金属化学討論会 

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    Event date: 2009.9

    Language:English   Presentation type:Poster presentation  

    Venue:京都   Country:Japan  

  98. 有機遷移金属錯体の構造および反応機構と触媒作用に関する理論的研究

    古賀伸明

    日本化学会第88春季年会 

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    Event date: 2008.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  99. 分子内相互作用の理論解析 3

    山田健太、古賀伸明

    第1回分子科学討論会 

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    Event date: 2007.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  100. 分子内相互作用の理論解析

    山田健太、古賀伸明

    第10回理論化学討論会 

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    Event date: 2007.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  101. ジチオナイト錯体の結晶相フォトクロミズムにおける動的分子挙動

    中井英隆、水野元博、古賀伸明、林 宜仁、磯辺 清、米澤孝江、小澤芳樹、鳥海幸四郎

    第15回有機結晶シンポジウム 

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    Event date: 2006.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  102. Ni錯体触媒を用いた、アセチレン環化三量化反応の理論研究

    山田健太,今樫佑介,古賀伸明

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  103. ジチオナイト錯体の結晶相光異性化反応における反応ダイナミクス

    中井英隆、水野元博、古賀伸明、林 宜仁、磯辺 清、米澤孝枝、小澤芳樹、満身 稔、鳥海幸四郎

    第56回錯体化学討論会 

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    Event date: 2006.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  104. Aromaticity-driven rupture of CN and CC multiple bonds: Mechanism of the Reaction between Cp2Ti(C4H4) and RCN International conference

    C. H. Suresh and N. Koga

    International Congress of Quantum Chemistry 

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    Event date: 2006.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  105. QCLDB II: Quantum Chemistry Literature Data Base II International conference

    International Congress of Quantum Chemistry 2006 

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    Event date: 2006.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  106. Theoretical Study of Intramolecular Interaction International conference

    International Congress of Quantum Chemistry 2006 

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    Event date: 2006.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  107. QCLDB II: Quantum Chemistry Literature Data Base II International conference

    the 231st American Chemical Society National Meeting 

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    Event date: 2006.3

    Language:English   Presentation type:Poster presentation  

  108. Aromaticity Driven Rupture of CN and CC Multiple Bonds International conference

    International Symposium on Frontiers of Computational Science 2005 

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    Event date: 2005.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  109. A new approach to the analysis of electronic structure theory International conference

    PACIFICHEM2005 

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    Event date: 2005.12

    Language:English   Presentation type:Poster presentation  

  110. Theoretical analysis of intramolecular interaction International conference

    International Symposium on Frontiers of Computational Science 2005 

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    Event date: 2005.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  111. 分子内相互作用の理論解析2

    山田健太、古賀伸明

    分子構造総合討論会2005 

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    Event date: 2005.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  112. プロトン-電子連動型二核Re錯体による混合原子価状態の安定化

    田所 誠 、玉木 覚、市村 彰男、中沢 浩、古賀 伸明、武田 定、中筋 一弘

    第35回構造有機化学討論会 

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    Event date: 2005.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  113. QCLDB II

    古賀伸明、松下俊夫、橋本健朗、波田雅彦、細矢治夫、松沢秀典、長嶋雲兵、南部伸孝、鷹野景子、山辺信一

    日本コンピュータ化学会2005春季年会 

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    Event date: 2005.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  114. ブタジエンのハイシス重合触媒に関連した錯体の構造:希土類メタロセン-有機アルミニウム錯体の理論計算による検討

    若槻康男、会田昭二郎、古賀伸明

    日本化学会第85春季年会 

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    Event date: 2005.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  115. QCLDB II: Quantum Chemistry Literature Data Base II International conference

    WATOC'05 

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    Event date: 2005.1

    Language:English   Presentation type:Poster presentation  

  116. Theoretical Studies on Trimerization of Acetylene in the Presence of the Rhodium Catalysts. The Effect of Changing the Ligand

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    Event date: 2004.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  117. プロトン-電子連動型錯体のダイナミクス

    玉木覚、田所誠、市村彰男、中沢浩、古賀伸明、大久保貴志、三谷忠興、中筋一弘

    第54回錯体化学討論会 

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    Event date: 2004.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  118. 分子内相互作用の理論的解析

    山田健太、古賀伸明

    分子構造総合討論会2004 

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    Event date: 2004.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  119. Mechanism of The Reaction between Titanocyclopentadiene and R-CN Leading to Double C-C Bond Cleavage of Cp Ring and CN Triple Bond Cleavage International conference

    1st Asia Pacific Conference on Computational and Theoretical Chemistry 

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    Event date: 2004.5

    Language:English   Presentation type:Poster presentation  

  120. Theoretical Study for Trimerization of Acetylene in Presence of CpRh as a Catalyst International conference

    1st Asia Pacific Conference on Computational and Theoretical Chemistry 

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    Event date: 2004.5

    Language:English   Presentation type:Poster presentation  

  121. Phosphine Ligands: A Theoretical Study of Electronic, Steric, and Solvent Effects

    The Ninth International KYOTO Conference on New Aspects of Organic Chemistry 

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    Event date: 2003.11

    Language:English   Presentation type:Poster presentation  

  122. Theoretical Studies on the Carcinogenic Activity of Diol Epoxide Derivatives of Polycyclic Aromatic Hydrocarbons

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    Event date: 2003.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  123. Theoretical Studies on the Reaction Mechanism for Formation of Benzene Complex from Cobaltacyclo-pentadiene and Allene in Presence of CpCo as a Catalyst

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    Event date: 2003.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  124. A DFT Study on the Reaction Mechanism of Pyridine Complex Formation via Cobaltacyclopentadiene Complex and Acetonitrile

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    Event date: 2003.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  125. C-C Bond Cleavage of Acetonitrile by an Iron Complex with a Silyl Ligand: A Density Functional Theory Study

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    Event date: 2003.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  126. Ru(0)-ジイミン錯体とマレイン酸エステルの環化反応の理論的検討

    赤倉松次郎、古賀伸明

    日本化学会第83春季年会 

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    Event date: 2003.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  127. サマロセンヒドリドへのブタジエン挿入に関する理論化学的反応機構解析

    若槻康雄、古賀伸明、会田昭二郎、侯召民、土肥義治

    日本化学会第83春季年会 

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    Event date: 2003.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  128. C-C Bond Cleavage of Acetonitrile by an Iron Complex with a Silyl Ligand: A Density Functional Theory Study International conference

    10th Korea-Japan International Symposium on Theoretical/Computational Chemistry 

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    Event date: 2003.1

    Language:English   Presentation type:Poster presentation  

  129. Theoretical Studies on the Rearrangement of the Cyclohexadiene Derivatives of C60 to Bis(fulleroid) and Bis(methano)fullerene International conference

    10th Korea-Japan International Symposium on Theoretical/Computational Chemistry 

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    Event date: 2003.1

    Language:English   Presentation type:Poster presentation  

  130. Theoretical study of acetonitrile clusters: Hydrogen bonding and cooperative effects

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    Event date: 2002.10

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  131. Ru錯体によるオレフィンメタセシス触媒反応機構の理論的研究

    C. H. Suresh、古賀伸明

    第49回有機金属化学討論会 

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    Event date: 2002.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  132. ビスアセチレンコバルト錯体からコバルタシクロペンタジエン錯体への反応の理論的研究

    AbdelRahman Dahy、古賀伸明

    第49回有機金属化学討論会 

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    Event date: 2002.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  133. Theoretical Study of rearrangements of sulfur oxides in a dinuclear rhodium complex International conference

    35th International Conference on Coordination Chemistry 

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    Event date: 2002.7

    Language:English   Presentation type:Poster presentation  

  134. ビスアセチレンコバルト錯体からコバルタシクロペンタジエン錯体への反応の理論的研究

    AbdelRahman Dahy、古賀伸明

    分子構造総合討論会2002 

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    Event date: 2002.2

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

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Research Project for Joint Research, Competitive Funding, etc. 1

  1. 遷移金属錯体による芳香族および複素環式化合物生成反応の反応機構の理論的研究

    2015.4 - 2015.9

    大幸財団外国人来日研究助成 

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    Grant type:Competitive

 

Teaching Experience (On-campus) 58

  1. Introduction to Chemistry

    2020

  2. Science of Materials

    2020

  3. Physical and Life Science Informatics 2

    2020

  4. 計算量子物質情報特論2

    2020

  5. 計算量子物質情報特論1

    2020

  6. Complex Systems Exercise 3

    2020

  7. 物質情報学2

    2018

  8. 物質と科学

    2018

  9. 計算量子物質情報特論

    2018

  10. 物質情報学4

    2018

  11. 複雑系科学演習3

    2018

  12. 化学入門

    2018

  13. 化学入門

    2017

  14. 複雑系科学演習3

    2017

  15. 物質情報学4

    2017

  16. 計算量子物質情報特論

    2017

  17. 物質と科学

    2017

  18. 複雑系科学演習3

    2016

  19. 化学入門

    2016

  20. 計算量子物質科学特論

    2016

  21. 化学入門

    2015

  22. 物質と科学

    2016

  23. 複雑系科学演習3

    2015

  24. 化学入門

    2014

  25. 物質情報学4

    2016

  26. 複雑系科学演習3

    2014

  27. 計算量子物質科学特論

    2015

  28. 物質情報学4

    2014

  29. 物質情報学4

    2015

  30. 計算量子物質科学特論

    2014

  31. 物質と科学

    2015

  32. 物質と科学

    2014

  33. 計算量子物質科学特論

    2013

  34. 化学入門

    2013

  35. 物質情報学4

    2013

  36. 複雑系科学演習3

    2013

  37. 計算量子物質科学特論

    2012

  38. 化学入門

    2012

  39. 物質情報学4

    2012

  40. 物質情報学4

    2011

  41. 計算量子物質科学特論

    2011

  42. 複雑系科学演習3

    2011

  43. Introduction to Chemistry

    2011

  44. 計算量子物質科学特論

    2010

  45. 計算量子物質科学特論

    2009

  46. 物質情報学4

    2009

  47. 複雑系科学演習3

    2009

  48. 化学入門

    2009

  49. 物質情報学4

    2008

  50. 計算量子物質科学特論

    2008

  51. 化学入門

    2008

  52. 計算量子物質科学特論

    2007

  53. 物質情報学4

    2007

  54. 複雑系科学演習3

    2007

  55. 化学入門

    2007

  56. 物質情報学4

    2006

  57. 計算量子物質科学特論

    2006

  58. 化学入門

    2006

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Teaching Experience (Off-campus) 15

  1. 物理化学演習II

    2006.4 - 2007.3 Aichi University of Education)

  2. 現代自然科学C(化学)

    2005.4 - 2006.3 Aichi University of Education)

  3. 物理化学演習II

    2005.4 - 2006.3 Aichi University of Education)

  4. 現代自然科学C(化学)

    2004.4 - 2005.3 Aichi Bunkyo University)

  5. 物理化学演習II

    2004.4 - 2005.3 Aichi University of Education)

  6. 物質科学特別講義

    2003.4 - 2004.3 Osaka Prefecture University)

  7. 現代自然科学C(化学)

    2003.4 - 2004.3 Aichi Bunkyo University)

  8. 物理化学

    2003.4 - 2004.3 Aichi University of Education)

  9. 現代自然科学C(化学)

    2002.4 - 2003.3 Aichi Bunkyo University)

  10. 2002.4 - 2003.3 Tokyo Institute of Technology)

  11. 物理化学演習II

    2002.4 - 2003.3 Aichi University of Education)

  12. 現代自然科学C(化学)

    2001.4 - 2002.3 Aichi Bunkyo University)

  13. 物質科学概論

    2000.4 - 2001.3 Osaka City University)

  14. 基礎化学III

    2000.4 - 2001.3 Aichi University of Education)

  15. 現代自然科学C(化学)

    2000.4 - 2001.3 Aichi Bunkyo University)

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Academic Activities 1

  1. 日本化学会速報誌編集委員

    Role(s):Peer review

    2013.3

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    Type:Peer review