Institute Hosts 5/1 Center for Computational Science Lunch Seminar

Tuesday, May 1, 2018
12:00 pm – 2:00 pm
Physics Research Building, Room 595 (3 Cummington Mall)

Walter Thiel
Director, Max Planck Institute for Coal Research

Quantum Chemistry: Status and Perspectives

Abstract: Theoretical calculations and computer simulations continue to gain importance in chemistry. Due to the synergy between improved computational methods and increasing hardware performance, the computations become ever more accurate and can be applied to ever more complex systems so that chemical problems can nowadays often be solved by the interplay of experiment and theory. The lecture will present an overview over these developments and address the current status and the perspectives of quantum chemistry. Current applications include highly accurate ab initio calculations on the spectroscopy of small molecules, density functional studies of transition metal catalyzed reactions, semiempirical excited-state dynamics simulations, and QM/MM modeling of complex biomolecules. The lecture will cover all these types of applications using examples from research. The focus will be on simulations of chemical and enzymatic reactions to demonstrate how computational chemistry can contribute to a detailed understanding of reactivity and (bio)catalysis.

Bio: Walter Thiel is a theoretical chemist and President of the World Association of Theoretical and Computational Chemists (WATOC) since 2011. He studied chemistry at the University of Marburg from 1966 to 1971, where he subsequently obtained his doctorate in 1973. After a post-doctoral stint at the University of Texas at Austin, he obtained his habilitation from the University of Marburg. He was appointed Professor of Theoretical Chemistry at the University of Wuppertal in 1983 and Professor of Chemistry at the University of Zurich in 1992. In 1987 he was a visiting professor at the University of California at Berkeley. Since 1999, he is a director at the Max Planck Institute for Coal Research in Mülheim an der Ruhr and an honorary professor at the neighboring University of Düsseldorf since 2001.