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Stephan Irle

Computational Sciences and Engineering Division, ORNL


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. 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.

Professional Experience

2017-present Senior R&D Staff, 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 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

2012 Visiting Professor, University of Bremen, Germany

2008-2010 Visiting Professor, National Institute for Fusion Science (NIFS), Gifu, 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


B.S. in Chemistry, University of Siegen, Germany, 1990

M.S. in Chemistry, University of Siegen, Germany, 1992

Ph.D. in Chemistry, University of Vienna, Austria, 1997

Awards and Recognitions

Fellow, American Association for the Advancement of Science.

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.

Member, AAAS, ACS, APS, Deutsche Bunsen-Gesellschaft.


Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation

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