Stephan Irle

Stephan Irle

Stephan Irle

Computational Soft Matter Scientist


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

Professional Experience
2017-present Senior R&D Staff, Computational Sciences and Engineering Division & Chemical Sciences Division, Oak Ridge National Laboratory, 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
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, catalysis and geosciences. Complementary studies of physicochemical properties, theoretical spectroscopy, and the development of methodologies including approximate quantum chemical methods accompany this research.


  • Author Profile, Angew. Chem. Int. Ed. Early View (2017).  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.


Scientific Publications & Presentations

Selected Recent Publications

  • Krstic, P. S.; Han, L.; Irle, S.; Nakai, H. Quantum classical molecular dynamics simulations and analysis of boron nitride nanostructure plasma synthesis from a hot, high pressure gas, Chem. Sci., Advance Article 2018.  DOI: 10.1039/C8SC00667A
  • Vuong, V. Q.; Kuriappan, J. A.; Kubillus, M.; Kranz, J.; Mast, T.; Niehaus, T.; Irle, S.; Elstner, M. Parametrization and Benchmark of LC-DFTB2 for Organic Molecules, J. Chem. Theory Comput. 201814, 115-125.  DOI: 10.1021/acs.jctc.7b00947

  • Ozaki, N.; Sakamoto, H.; Nishihara, T.; Fujimori, T.; Hijikata, Y.; Kimura, R.; Irle, S.; Itami, K. Electro-Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly, Angew. Chem. Int. Ed. 201756, 11196-11202. DOI: 10.1002/anie.201703648 “Hot Paper” of Angew. Chem.

  • Nishimoto, Y.: Kondo, H.; Yamaguchi, K.; Yokogawa, D.; Yamaguchi, J.; Itami, K.; Irle, S. Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction, J. Org. Chem. (Note) 2017, 82, 4900-4906. DOI: 10.1021/acs.joc.6b02675

  • Nishimoto, Y.; Irle, S. Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure, Chem. Phys. Lett.2017, 667, 317-321. DOI: 10.1016/j.cplett.2016.11.014

  • Nozawa R. et al., Stacked antiaromatic porphyrins, Nature Commun. 2016, 7, 13620/1-7. DOI: 10.1038/ncomms13620

  • Saito, S.; Nobusue, S.; Tsuzaka, E.; Yuan, C.; Mori, C.; Hara, M.: Seki, T.; Camacho, C.; Irle, S.; Yamaguchi, S.; Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase, Nature Commun. 2016, 7, 12094/1-7. DOI: 10.1038/ncomms12094 

  • I. Mitchell, S. Irle, A. J. Page, A Global Reaction Route Mapping-based Kinetic Monte Carlo Algorithm, J. Chem. Phys. 2016, 145, 024105/1-8. DOI: 10.1063/1.4954660

  • S. Jin, M. Supur, M. A. Addicoat, K. Furukawa, L. Chen, T. Nakamura, S. Fukuzumi, S. Irle, Donglin Jiang, Creation of Superheterojunction Polymers via Direct Polycondensation: Segregated and Bicontinuous Donor-Acceptor Columnar Arrays in Covalent Organic Frameworks for Long-Lived Charge Separation, J. Am. Chem. Soc. 2015, 137, 7817-7827. DOI: 10.1021/jacs.5b03553

  • Y. Nishimoto, D. G. Fedorov, S. Irle, Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method, J. Chem. Theory Comput. 2014, 10, 4801–4812. DOI: 10.1021/ct500489d  Featured on Journal Cover.

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