Stephan Irle
Affiliations: | 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 |
Area:
quantum chemistry, molecular dynamics, complex systemsWebsite:
https://www.ornl.gov/staff-profile/stephan-irleGoogle:
"Stephan Irle"Bio:
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.
Mean distance: (not calculated yet)
Parents
Sign in to add mentor| W.H. Eugen Schwarz | grad student | 1990-1993 | Universität Siegen | |
| (Diplomchemiker) | ||||
| Hans Lischka | grad student | 1993-1997 | University of Vienna | |
| Keiji Morokuma | post-doc | 1997-1998 | Emory | |
| (Associate Scientist, Emerson Center, Emory University, 1998-2006) | ||||
Children
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Publications
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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 |