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Stephan Irle
BornJuly 13, 1967
Alma materUniversity of Siegen
University of Vienna
Scientific career
Fieldscomputational chemistry
nanomaterials
InstitutionsOak Ridge National Laboratory
Doctoral advisorHans Lischka

Stephan Irle (born July 13, 1967[1]) is a German-American scientist, known for his work in computational chemistry and nanomaterials.

Education and early work

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Irle earned a Bachelor of Science (1990) and a Master of Science (1992) in chemistry at University of Siegen in Germany and a Ph.D. in chemistry at the University of Vienna (1997), advised by Hans Lischka. He carried out postdoctoral research at Emory University with Keiji Morokuma (1997-1998) and was then employed by Emory as an associate scientist (1998-2006).[2]

Career and important contributions

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Irle left Emory in 2006 for a research fellowship at Kyoto University in Japan. He was appointed as an associate professor at Nagoya University, eventually becoming a full professor in the chemistry department. In 2017 he returned to the United States and joined Oak Ridge National Laboratory, where he has been a group leader of the computational chemistry and nanomaterials sciences group since 2020. He teaches and advises students as an adjunct professor at Stony Brook University, University of Alabama, and the University of Tennessee.[3] He has also held visiting positions at Bremen University in Germany (2012 and 2018), Harbin Institute of Technology in China (2012), and the National Institute for Fusion Science in Gifu, Japan (2008-2010).[4]

At Oak Ridge, Irle studies nonequilibrium dynamics of molecular systems using quantum methods with a focus on soft matter, biosystems,[5] chemical energy storage, and catalysis. His work employs quantum chemical methods and machine learning methods.[6] His body of work includes over 300 peer-reviewed scientific papers. [7] Among his most widely cited papers are articles on porphyrins and other conjugated systems,[8][9] fullerenes and carbon nanotubes,[10][11] and quantum molecular dynamics methods.[12][13]

Awards and honors

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Irle is a fellow of the American Association for the Advancement of Science (2018).[14]

References

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  1. ^ "Author Profile: Stephan Irle". Angewandte Chemie. 130 (23): 6844. 2018-06-04. doi:10.1002/ange.201712472. ISSN 0044-8249.
  2. ^ "Stephan Irle - ORNL". www.ornl.gov. Retrieved 2024-07-31.
  3. ^ Irle, Stephan. "Brief Curriculum Vitae" (PDF). Oak Ridge National Laboratory. Retrieved July 31, 2024.
  4. ^ Irle, Stephan (May 2019). "Stephan Irle" (PDF). Oak Ridge National Laboratory. Retrieved July 31, 2024.
  5. ^ Salazar, Jorge; Austin, University of Texas at. "COVID gets quantum treatment for drug discovery". phys.org. Retrieved 2024-10-07.
  6. ^ Yoo, Pilsun; Bhowmik, Debsindhu; Mehta, Kshitij; Zhang, Pei; Liu, Frank; Lupo Pasini, Massimiliano; Irle, Stephan (2023-11-16). "Deep learning workflow for the inverse design of molecules with specific optoelectronic properties". Scientific Reports. 13 (1): 20031. doi:10.1038/s41598-023-45385-9. ISSN 2045-2322. PMC 10654498.
  7. ^ "Stephan Irle". scholar.google.com. Retrieved 2024-07-31.
  8. ^ Nozawa, Ryo; Tanaka, Hiroko; Cha, Won-Young; Hong, Yongseok; Hisaki, Ichiro; Shimizu, Soji; Shin, Ji-Young; Kowalczyk, Tim; Irle, Stephan; Kim, Dongho; Shinokubo, Hiroshi (2016-11-30). "Stacked antiaromatic porphyrins". Nature Communications. 7 (1): 13620. doi:10.1038/ncomms13620. ISSN 2041-1723. PMC 5141365. PMID 27901014.
  9. ^ Guo, Jia; Xu, Yanhong; Jin, Shangbin; Chen, Long; Kaji, Toshihiko; Honsho, Yoshihito; Addicoat, Matthew A.; Kim, Jangbae; Saeki, Akinori; Ihee, Hyotcherl; Seki, Shu; Irle, Stephan; Hiramoto, Masahiro; Gao, Jia; Jiang, Donglin (2013-11-13). "Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds". Nature Communications. 4 (1): 2736. doi:10.1038/ncomms3736. ISSN 2041-1723. PMC 3868157. PMID 24220603.
  10. ^ Irle, Stephan; Zheng, Guishan; Wang, Zhi; Morokuma, Keiji (2006-08-01). "The C 60 Formation Puzzle "Solved": QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism". The Journal of Physical Chemistry B. 110 (30): 14531–14545. doi:10.1021/jp061173z. ISSN 1520-6106. PMID 16869552.
  11. ^ Feng, Xue; Irle, Stephan; Witek, Henryk; Morokuma, Keiji; Vidic, Radisav; Borguet, Eric (2005-08-01). "Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities". Journal of the American Chemical Society. 127 (30): 10533–10538. doi:10.1021/ja042998u. ISSN 0002-7863. PMID 16045340.
  12. ^ Nishizawa, Hiroaki; Nishimura, Yoshifumi; Kobayashi, Masato; Irle, Stephan; Nakai, Hiromi (2016-08-05). "Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation". Journal of Computational Chemistry. 37 (21): 1983–1992. doi:10.1002/jcc.24419. ISSN 0192-8651. PMID 27317328.
  13. ^ Nishimoto, Yoshio; Fedorov, Dmitri G.; Irle, Stephan (2014-11-11). "Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method". Journal of Chemical Theory and Computation. 10 (11): 4801–4812. doi:10.1021/ct500489d. ISSN 1549-9618. PMID 26584367.
  14. ^ "2018 AAAS Fellows approved by the AAAS Council". Science. 362 (6418): 1010–1013. 2018-11-30. doi:10.1126/science.362.6418.1010. ISSN 0036-8075.
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