Stephan Irle has performed research in quantum chemistry and computational nanomaterials simulations in Germany, Austria, the United States, and Japan. He obtained his PhD from the University of Vienna in 1997 and tenure at Nagoya University in 2011, where he became full professor and principal investigator at the Institute of Transformative Bio-Molecules (WPI-ITbM). Recently, he accepted a computational chemistry position at Oak Ridge National Laboratory in the United States. The specialty of Stephan Irle is the quantum chemical molecular dynamics (QM/MD) simulation of complex chemical systems using approximate density functional theory. Target areas are amorphous or polymer materials, excited states of large molecules, ionic liquids, biomolecules, and transition metal cluster compounds. Complementary studies of chemical reactions and molecular properties, and the development of methodologies for QM/MD simulations accompany this research.
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