Stephan Irle

Stephan Irle

Senior R&D Staff Member and Group Leader, Computational Chemistry and Nanomaterials Sciences Group


B.Sc. in Chemistry, University of Siegen, Germany, 1990; M.Sc. in Chemistry, University of Siegen, Germany, 1992; Ph.D. in Chemistry, University of Vienna, Austria, 1997.

Professional Experience

  • 2020-present: Group Leader, Computational Chemistry and Nanomaterials Sciences Group, Computational Sciences and Engineering Division, Oak Ridge National Laboratory, U.S.A.
  • 2019-present: Adjunct Faculty, Bredesen Center, University of Tennessee, U.S.A.
  • 2017-2020: Computational Soft Matter Scientist, Computational Sciences and Engineering Division & Chemical Sciences Division, Oak Ridge National Laboratory, U.S.A.
  • 2018-present: Adjunct Professor, Department of Chemistry & Biochemistry, University of Alabama, U.S.A.
  • 2015-present: Adjunct Professor, Institute for Advanced Computational Science (IACS), Stony Brook University, U.S.A.
  • 2012-2017: Principal Investigator, WPI-Institute of Transformative Bio-Molecules (ITbM), Japan
  • 2011-2017: Professor, Department of Chemistry, Graduate School of Science, Nagoya University, Japan
  • 2006-2011: Associate Professor, Institute for Advanced Research & Department of Chemistry, Nagoya University, Japan
  • 2006: Fukui Research Fellow, Kyoto University, Japan
  • 1998-2006: Associate Scientist and Systems Manager, Emory University, U.S.A.
  • 1997: Research Associate, Emory University, U.S.A.

Brief Research Synopsis

Stephan Irle has performed research in computational chemistry and materials sciences in Germany, Austria, the United States, and Japan. He has been a founding principal investigator at the Institute of Transformative Bio-Molecules (WPI-ITbM) at Nagoya University and member of the Japanese “post-K supercomputer” support project. His specialty is the quantum chemical study of complex systems on exascale and quantum computing platforms. Target areas are soft matter and biosimulations, excited states of large molecules, electrochemistry, catalysis and geosciences. Complementary studies of physicochemical properties, theoretical spectroscopy, and the development of methodologies including approximate quantum chemical methods accompany this research.


Fellow, American Association for the Advancement of Science, November 2018.
Author Profile, Angew. Chem. Int. Ed. 2018, 57, 6732.  DOI: 10.1002/anie.201712472
Award from the NanotechJapan Nanotechnology Platform: “Six Major Results of 2016 from Nanotechnology Platform Japan” for: "The material development of liquid crystal glue that can be exfoliated by light even at high temperature", February 17, 2017.