QC Group-Nagoya University

Irle QC group

Irle QC group (June 2013)


  • Prof. Stephan Irle
    Email: sirle[at]chem.nagoya-u.ac.jp
    Tel.: (052) 747-6397
  • Assistant Prof. Daisuke Yokogawa
    Email: d.yokogawa[at]chem.nagoya-u.ac.jp
    Tel.: (052) 747-6452

Research Themes

Our group has three areas of focus:

  • Quantum chemical molecular dynamics of complex systems under extreme conditions
  • Studies of chemical reactions and molecular properties of materials
  • Development of computational methodologies for quantum chemical molecular dynamics simulations

In area a) we study at the atomic level the formation mechanism of fullerenes, metallofullerenes, nanotubes, peapods, and crystal structures, as well as corrosion and erosion processes at high temperatures. We can predict reliable reaction rate constants that are sought after in more coarse-grained simulations. In area b) we are computing thermodynamic and spectroscopic properties of nanomaterials and organic catalysts, and in area c) we are currently working on a parallel version of a variable partitioning ONIOM/MD code and related problems.

Our website is here.