Nobuaki Koga

Overview

Best Publications

• Ab initio molecular orbital studies of catalytic elementary reactions and catalytic cycles of transition-metal complexes

  Nobuaki. Koga;Keiji. Morokuma

  403
  Citations

• Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient

  Nobuaki Koga;Keiji Morokuma

  330
  Citations

• An ab initio MO and MM study of homogeneous olefin polymerization with silylene-bridged zirconocene catalyst and its regio- and stereoselectivity

  Hiroshi Kawamura-Kuribayashi;Nobuaki Koga;Keiji Morokuma

  305
  Citations

• Ruthenium-catalyzed hydration of 1-alkynes to give aldehydes: insight into anti-Markovnikov regiochemistry.

  Makoto Tokunaga;Toshiaki Suzuki;Nobuaki Koga;Tomoaki Fukushima

  264
  Citations

• Acetylene .pi.-Coordination, Slippage to .sigma.-Coordination, and 1,2-Hydrogen Migration Taking Place on a Transition Metal. The case of a Ru(II) Complex as Studied by Experiment and ab Initio Molecular Orbital Simulations

  Yasuo Wakatsuki;Nobuaki Koga;Hiroshi Yamazaki;Keiji Morokuma

  242
  Citations

• Mechanistic Aspects of the Alternating Copolymerization of Propene with Carbon Monoxide Catalyzed by Pd(II) Complexes of Unsymmetrical Phosphine−Phosphite Ligands

  Kyoko Nozaki;Naomasa Sato;Yoichi Tonomura;Masako Yasutomi

  241
  Citations

• Ab Initio Theoretical Study on Ethylene Polymerization with Homogeneous Silylene-Bridged Group 4 Metallocene Catalysts. Ethylene Insertion and .beta.-Elimination

  Tohru Yoshida;Nobuaki Koga;Keiji Morokuma

  236
  Citations

• Quantifying the electronic effect of substituted phosphine ligands via molecular electrostatic potential.

  C H Suresh;Nobuaki Koga

  212
  Citations

• An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerization

  Hiroshi Kawamura-Kuribayashi;Nobuaki Koga;Keiji Morokuma

  211
  Citations

• Application of the New “Integrated MO + MM” (IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph)

  Toshiaki Matsubara;Feliu Maseras;Nobuaki Koga;Keiji Morokuma

  195
  Citations

• Role of agostic interaction in .beta.-elimination of palladium and nickel complexes. An ab initio MO study

  Nobuaki Koga;Shigeru Obara;Kazuo Kitaura;Keiji Morokuma

  192
  Citations

• 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

  Yasuo Wakatsuki;Nobuaki Koga;and Helmut Werner;Keiji Morokuma

  186
  Citations

• Comparison of biradical formation between enediyne and enyne-allene. Ab initio CASSCF and MRSDCI study

  Nobuaki Koga;Keiji Morokuma

  184
  Citations

• Ab initio MO study of the C60 anion radical: the Jahn—Teller distortion and electronic structure

  Nobuaki Koga;Keiji Morokuma

  174
  Citations

• A theoretical study of olefin insertions into titanium-carbon and titanium-hydrogen bonds. An analysis by paired interacting orbitals

  Hiroshi Fujimoto;Terumasa Yamasaki;Hirotaka Mizutani;Nobuaki Koga

  170
  Citations

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

  Makoto Handa;Nobuaki Koga;Sigeo Kida

  168
  Citations

• C−C Bond Cleavage of Acetonitrile by a Carbonyl Iron Complex with a Silyl Ligand

  Hiroshi Nakazawa;Takafumi Kawasaki;Katsuhiko Miyoshi;Cherumuttathu H. Suresh

  165
  Citations

• Ab Initio MO Study of the Full Cycle of Olefin Hydroformylation Catalyzed by a Rhodium Complex, RhH(CO)2(PH3)2

  Toshiaki Matsubara;Nobuaki Koga;Yanbo Ding;and Djamaladdin G. Musaev

  162
  Citations

• Interaction frontier orbitals

  Kenichi Fukui;Nobuaki Koga;Hiroshi Fujimoto

  155
  Citations

• Ab initio MO study of the full catalytic cycle of olefin hydrogenation by the Wilkinson catalyst RhCl(PR3)3

  C. Daniel;N. Koga;J. Han;X. Y. Fu

  150
  Citations