BEGIN:VCALENDAR VERSION:2.0 PRODID:-//GayOut//Event Export//EN CALSCALE:GREGORIAN METHOD:PUBLISH BEGIN:VEVENT UID:367775@gayout.com DTSTAMP:20261026T103237Z DTSTART:20261026T141000Z DTEND:20261026T151000Z SUMMARY:Physics Colloquium with Dr. Stephen Irle DESCRIPTION:Harnessing the Power of Supercomputers and AI for Molecular a nd Materials Design \\nwith Dr. Stephen Irle\\nOak Ridge National Labora tory \\nABSTRACT: In the chemical and materials sciences\\, one of the ho ly grails is the rational design of molecular compounds and materials wit h desirable chemical or physical properties. Examples are nuclear materia ls able to withstand extreme environments\\, molecules and materials for energy-efficient solar power conversion\\, and compounds capable to remov e undesirable green-house gases or industrial waste products either by se cure storage or conversion into value-added compounds. The current state- of-the-art for the discovery of novel molecular structure or materials ca n still be characterized as an Edisonian “needle in the haystack” app roach\\, increasingly assisted over the past 20 years by post-discovery r ationalization of the target properties via experimental atomic structure observation and complimented by computational investigations focusing on the essential details of the candidate compounds in question. Trial-and- error however is error-prone\\, costly\\, and vastly inefficient to explo re the immensely wide range of chemical structure and element combination s. Therefore\\, we developed a workflow that integrates computational che mical and materials sciences methodologies with machine learning approach es for the inverse design of molecules and materials with user-defined ta rget properties. It is envisioned that our workflow will function as a virtual lab” in which simulations will be capable of predicting\\, wit hin matters of days\\, chemical composition and structure that can be sug gest with high confidence for experimental validation.\\nBIOGRAPHY: Steph an Irle has performed research in computational chemistry and materials s ciences in Germany\\, Austria\\, the United States\\, and Japan. His spec ialty is the quantum chemical study of complex systems. Target areas are soft matter and biosimulations\\, excited states of large molecules\\, se parations\\, and catalysis. Complementary studies of physicochemical prop erties\\, theoretical spectroscopy\\, and the development of scalable alg orithms including approximate quantum chemical methods on classical as we ll as quantum computing platforms\\, and machine learning-based solutions for inverse design problems accompany this research. Dr. Irle has more than 300 publications in peer-reviewed journals and conference proceeding s\\, 14 book chapters\\, and co-authored 2 books. Dr. Irle received a B.S . and M.S. in Chemistry\\, both from the University of Siegen in Germany. He received his Ph.D. in Chemistry from the University of Vienna in Aus tria.\\nWith refreshments from Panera Bread\\nhttps://www.gayout.com/usa- canada/united-states/burlington/events/physics-colloquium-with-dr-stephen -irle-2026-10-26 LOCATION:UVM Prism Center URL:https://www.gayout.com/usa-canada/united-states/burlington/events/physics-colloquium-with-dr-stephen-irle-2026-10-26 STATUS:CONFIRMED END:VEVENT END:VCALENDAR