Stephan Irle

1997-2006 Emory University, Atlanta, GA 
 2006-2006 Kyoto University, Kyōto-shi, Kyōto-fu, Japan 
 2006-2017 Nagoya University, Nagoya-shi, Aichi-ken, Japan 
 2017- Oak Ridge National Laboratory, Oak Ridge, TN, United States 
quantum chemistry, molecular dynamics, complex systems
"Stephan Irle"

Stephan Irle has performed research in computational chemistry and materials sciences in Germany, Austria, the United States, and Japan. His specialty is the quantum chemical study of complex systems. Target areas are soft matter and biosimulations, excited states of large molecules, and catalysis. Complementary studies of physicochemical properties, theoretical spectroscopy, and the development of methodologies including approximate quantum chemical methods accompany this research.

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W.H. Eugen Schwarz grad student 1990-1993 Universität Siegen
Hans Lischka grad student 1993-1997 University of Vienna
Keiji Morokuma post-doc 1997-1998 Emory
 (Associate Scientist, Emerson Center, Emory University, 1998-2006)


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Van Quan Vuong grad student 2017- University of Tennessee, Knoxville
Lili Liu grad student 2008-2012 Nagoya University
Yoshifumi Nishimura grad student 2008-2013 Nagoya University
Yoshio NIshimoto grad student 2010-2015 Nagoya University
Arifin NLN grad student 2012-2016 Nagoya University
Kosuke Usui grad student 2012-2016 Nagoya University
Aulia Hutama grad student 2013-2017 Nagoya University
Rabi Khanal post-doc 2020- Oak Ridge National Laboratory
Ying Wang post-doc 2007-2011 Nagoya University
Hu-Jun Qian post-doc 2008-2011 Nagoya University
Jian Wang post-doc 2009-2011 Nagoya University
Matthew A. Addicoat post-doc 2010-2012 Nagoya University
Cristopher Camacho Leandro post-doc 2011-2013 Nagoya University
Tim Kowalczyk post-doc 2012-2014 Nagoya University
Vennapusa Sivaranjana Reddy post-doc 2012-2015 Nagoya University
Hirotaka Kitoh-Nishioka post-doc 2013-2016 Nagoya University
Anupriya Kumar post-doc 2013-2016 Nagoya University
Kai Welke post-doc 2014-2017 Nagoya University
Shingo Ito post-doc 2016-2017 Nagoya University
Christin Rakers post-doc 2016-2017 Nagoya University
Supriya Saha post-doc 2016-2017 Nagoya University
Li-Xia Zhao post-doc 2016-2017 Nagoya University
Gang Seob Jung research scientist 2019- Oak Ridge National Laboratory
Daisuke Yokogawa research scientist 2011-2017 Nagoya University
Yuh Hijikata research scientist 2014-2017 Nagoya University
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Vuong VQ, Aradi B, Niklasson AMN, et al. (2023) Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method. Journal of Chemical Theory and Computation. 19: 7592-7605
Khanal R, Irle S. (2023) Effect of surface functional groups on MXene conductivity. The Journal of Chemical Physics. 158
Khanal R, Irle S. (2022) Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions. Rsc Advances. 12: 25500-25510
Ganeshan K, Khanal R, Muraleedharan MG, et al. (2022) Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in TiC MXenes. Journal of Chemical Theory and Computation
Hameedi MA, Prates ET, Garvin MR, et al. (2021) Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro. Biorxiv : the Preprint Server For Biology
Matsumoto RA, Thompson MW, Vuong VQ, et al. (2021) Investigating the Accuracy of Water Models through the Van Hove Correlation Function. Journal of Chemical Theory and Computation
Hutama AS, Marlina LA, Chou CP, et al. (2021) Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia. Acs Omega. 6: 20530-20548
Ousaka N, Yamamoto S, Iida H, et al. (2021) Encapsulation of Aromatic Guests in the Bisporphyrin Cavity of a Double-Stranded Spiroborate Helicate: Thermodynamic and Kinetic Studies and the Encapsulation Mechanism. The Journal of Organic Chemistry. 86: 10501-10516
Rowsey R, Taylor EE, Irle S, et al. (2021) Methane Adsorption on Heteroatom-Modified of Porous Carbon Surfaces. The Journal of Physical Chemistry. A
Tao S, Xu H, Xu Q, et al. (2021) Hydroxide Anion Transport in Covalent Organic Frameworks. Journal of the American Chemical Society
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