Okazaki National Research Institutes   Institute for Molecular Science   Assistant

1986.7 - 1993.3

Okazaki National Research Institutes   Institute for Molecular Science   Technical Associate

1984.4 - 1986.7

Okazaki National Research Institutes   Institute for Molecular Science   Technical Assistant

1983.9 - 1984.3

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Theoretical Study of Fluorescence Spectra Utilizing the pK_a 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

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

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

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

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

Theoretical Study of Firefly Luciferin pK_a 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

*Orbital Interactions in the Ruthenium Olefin Metathesis Catalysts Reviewed

C. H. Suresh and N. Koga

Organometallics   Vol. 23   page： 76-80   2004

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

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

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

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

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

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

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

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

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

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

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

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

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

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

A Consistent Approach toward Atomic Radii Reviewed

C. H. Suresh and N. Koga

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Hydrogen Exchange in Polymetallic Clusters. An Ab Initio Mo Study of M₃(CO)₉(μ-H)₃(μ₃-CH), M=Os, Ru Reviewed

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

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

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

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

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

Ab Initio Molecular Study of Triruthenium Complexes : Geometrical and Electronic Structure of Ru₃Cp^*₃(μ-H)₃(μ₃-H)₂, Ru₃Cp^*₃(μ-H)₆⁺, Ru₃Cp^*₃(μ-H)₃, and Rearrangement of Ru₃Cp^*₃(μ-H)₃(μ₃ : η²-HCCR') Reviewed

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

Organometallics   Vol. 13   page： 4765   1994

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

A Theoretical Study on Hydrozirconation Reviewed

J. Endo, N. Koga, K. Morokuma

Organometallics   Vol. 12   page： 2777   1993

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

"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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

"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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

H. Fujimoto and N. Koga

Tetrahedron Letters   Vol. 23   page： 4357-4360   1982

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

H. Fujimoto and N. Koga

Tetrahedron Letters   Vol. 23   page： 5559-5562   1982

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

Interaction Frontier Orbitals Reviewed

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

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

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

Hybrid Molecular Orbitals for Reacting Systems Reviewed

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

Tetrahedron Letters   Vol. 22   page： 1263-1266   1981

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

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

N. Koga（ Role： Joint author）

Kodansha  1999 

"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 

"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 

"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 

"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 

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 

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 

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

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

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

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

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

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

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

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」 

(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 

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 

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) 

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」 

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 

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 

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 

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 

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 

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 

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 

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 

pH dependence of oxidation reaction pathway of firefly luciferin

Miyabi Hiyama, Hidefumi Akiyama, Nobuaki Koga

Theoretical study for electronic excited states of Coumarin caged-luciferin

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

Inhomogeneous fluctuation of the hydration structure surrounding oxyluciferin anion

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 

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 

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

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

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

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 

Hydration effects on absorption and fluorescence spectra of firefly oxyluciferin

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 

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 

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 

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 

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 

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) 

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

PACIFICHEM2015 

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

PACIFICHEM2015 

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

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

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

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

Analysis of Photoluminescence Pathways of Firefly Oxyluciferin in Aqueous Solution

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

A.A. Dahy, N. Koga

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 

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

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

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」 

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– 

Theoretical Analysis of Absorption Spectra of Oxyluciferin in Aqueous Solutions

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 

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 

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 

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 

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 

Theoretical study for photoluminescence of firefly luciferin

Miyabi Hiyama, Hidefumi Akiyama, Nobuaki Koga

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

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

励起状態のpK_a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 

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 

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

N. Koga

5th JCS International Symposium on Theoretical Chemistry 

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 

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 

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」 

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 

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 

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

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" 

Theoretical Assignment of Fluorescence Spectra of Firefly Luciferin in Aqueous Solutions

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

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 

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 

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

A DFT Study of R_nX-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 

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 

密度汎関数法による pK_a 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 

σ Bond Cleavages in the Coordination Sphere of Transition Metals

N. Koga

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

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 

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 

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 

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 

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 

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 

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 

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 

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  

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

QCLDB II: Quantum Chemistry Literature Data Base II International conference

International Congress of Quantum Chemistry 2006 

Theoretical Study of Intramolecular Interaction International conference

International Congress of Quantum Chemistry 2006 

QCLDB II: Quantum Chemistry Literature Data Base II International conference

the 231st American Chemical Society National Meeting 

Aromaticity Driven Rupture of CN and CC Multiple Bonds International conference

International Symposium on Frontiers of Computational Science 2005 

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

PACIFICHEM2005 

Theoretical analysis of intramolecular interaction International conference

International Symposium on Frontiers of Computational Science 2005 

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 

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 

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 

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 

QCLDB II: Quantum Chemistry Literature Data Base II International conference

WATOC'05 

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

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 

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 

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 

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

1st Asia Pacific Conference on Computational and Theoretical Chemistry 

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

The Ninth International KYOTO Conference on New Aspects of Organic Chemistry 

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

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

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

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

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 

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 

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 

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 

Theoretical study of acetonitrile clusters: Hydrogen bonding and cooperative effects

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 

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 

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

35th International Conference on Coordination Chemistry 

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 

Complex Systems Exercise 3

2020

物質情報学2

2018

物質と科学

2018

計算量子物質情報特論

2018

物質情報学４

2018

複雑系科学演習３

2018

化学入門

2018

化学入門

2017

複雑系科学演習３

2017

物質情報学４

2017

計算量子物質情報特論

2017

物質と科学

2017

複雑系科学演習３

2016

化学入門

2016

計算量子物質科学特論

2016

化学入門

2015

物質と科学

2016

複雑系科学演習３

2015

化学入門

2014

物質情報学４

2016

複雑系科学演習３

2014

計算量子物質科学特論

2015

物質情報学４

2014

物質情報学４

2015

計算量子物質科学特論

2014

物質と科学

2015

物質と科学

2014

計算量子物質科学特論

2013

化学入門

2013

物質情報学４

2013

複雑系科学演習３

2013

計算量子物質科学特論

2012

化学入門

2012

物質情報学４

2012

物質情報学４

2011

計算量子物質科学特論

2011

複雑系科学演習３

2011

Introduction to Chemistry

2011

計算量子物質科学特論

2010

計算量子物質科学特論

2009

物質情報学４

2009

複雑系科学演習３

2009

化学入門

2009

物質情報学４

2008

計算量子物質科学特論

2008

化学入門

2008

計算量子物質科学特論

2007

物質情報学４

2007

複雑系科学演習３

2007

化学入門

2007

物質情報学４

2006

計算量子物質科学特論

2006

化学入門

2006

物質科学特別講義

2003.4 - 2004.3 （Osaka Prefecture University）

現代自然科学Ｃ（化学）

2003.4 - 2004.3 （Aichi Bunkyo University）

物理化学

2003.4 - 2004.3 （Aichi University of Education）

現代自然科学Ｃ（化学）

2002.4 - 2003.3 （Aichi Bunkyo University）

2002.4 - 2003.3 （Tokyo Institute of Technology）

物理化学演習II

2002.4 - 2003.3 （Aichi University of Education）

現代自然科学Ｃ（化学）

2001.4 - 2002.3 （Aichi Bunkyo University）

物質科学概論

2000.4 - 2001.3 （Osaka City University）

基礎化学III

2000.4 - 2001.3 （Aichi University of Education）

現代自然科学Ｃ（化学）

2000.4 - 2001.3 （Aichi Bunkyo University）