Title: Chemistry with the Computer
Speaker: Prof. Walter Thiel Max Planck Institute, Germany
Date/Time: 3:00-5:00 PM, Nov.9, 2018
Location: Room 202, Lujiaxi Building
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 [3-11]. 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).
[11] G. Bistoni, I. Polyak, M. Sparta, W. Thiel, F. Neese, J. Chem. Theory Comput. 14, 3524 (2018)
