The Almlöf-Gropen Lecturer of 2018 is Professor Walter Thiel, Max-Planck-Institut für Kohlenforschung, Germany.
Walter Thiel is the Director of Max-Planck-Institut für Kohlenforschung and Honoary Professor of Universität Düsseldorf. He received both his B.S. (1971) and Ph.D. (1973) in Chemistry from Universität Marburg. He is the author of 589 publications and the recipient of numerous awards and honours.
Chemistry with the Computer
Abstract
Thanks to significant methodological advances on all fronts, 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 [1-4]. 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 our own research [3-10]. 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.
[1] W. Thiel, Angew. Chem. Int. Ed. 50, 9216-9217 (2011).
[2] H. M. Senn, W. Thiel, Angew. Chem. Int. Ed. 48, 1198-1229 (2009).
[3] W. Thiel, Angew. Chem. Int. Ed. 53, 8605-8613 (2014).
[4] W. Thiel, WIREs Comput. Mol. Sci. 4, 145-157 (2014).
[5] A. Owens, S. N. Yurchenko, W. Thiel, V. Spirko, Phys. Rev. A 93, 052506 (2016).
[6] P. O. Dral, A. Owens, S. N. Yurchenko, W. Thiel, J. Chem. Phys. 146, 244108 (2017).
[7] M. Leutzsch, L. M. Wolf, P. Gupta, M. Fuchs, W. Thiel, C. Farès, A. Fürstner, Angew. Chem. Int. Ed. 54, 12431-12436 (2015).
[8] A. Guthertz, M. Leutzsch, L. M. Wolf, P. Gupta, S. M. Rummelt, R. Goddard, C. Farès, W. Thiel, A. Fürstner, J. Am. Chem. Soc. 140, 3156-3169 (2018).
[9] Y.-T. Wang, X.-Y. Liu, G. Cui, W.-H. Fang, W. Thiel, Angew. Chem. Int. Ed. 55, 14009 (2016).
[10] Y. Zheng, W. Thiel, J. Org. Chem. 82, 13563-13571 (2017).