Shigeru Nagase


Born on November 10, 1946 in Osaka, Japan

Professor, Department of Theoretical and Computational Molecular Science, Institute for Molecular Science (IMS), Okazaki 444-8585, JAPAN
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More than 380 scientific articles in theoretical and computational chemistry.

Important Contributions:

  • Reaction Mechanism: Analysis of factors controlling chemical reactions. The origin of reaction barriers. Visualization of deformation and rearrangement of chemical bonds occurring with the progress of reactions.
  • New bonds, Structures, and Reactions: Design and development of new aromatic, multiply bonded, hypervalent, polycyclic, and polyhedral compounds with heavier main group elements in the framework. New reactions and properties characteristic of heavier elements.
  • Functionalization of Nanomolecules: The pioneering determination of cage structures, metal positions, properties, and reactivities of endohedral metallofullerenes. Electronic properties and chemical modification of nanomolecules such as endofullerenes, carbon nanotubes nanographenes, carbon peapods, and nanocables as well as cage-like silicon and germanium clusters stabilized by transition metals.
  • Calculations of Large Molecules: Speed-up of MP2 and RI-MP2 calculations by a new parallel algorithm. Current interest in developing a projector Monte Carlo method based on configuration state functions to obtain full-CI energies for a given basis set.