Chemistry with the Computer

2018年10月26日

报告题目:Chemistry with the Computer

报告人: Prof. Walter Thiel Max Planck Institute, Germany 

时间: 11月9日(周五)下午4:00-5:00 

地点: 卢嘉锡楼202报告厅

报告摘要:

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)


嘉宾介绍:

    Walter Thiel教授于1973从德国马尔堡大学获得博士学位;1973-1975年,德克萨斯大学奥斯丁分校担任博士后工作;1983-1992年伍珀塔尔大学任副教授;1992年至1999年,苏黎世大学任教授。他自1999年起担任马克斯-普朗克研究所主任,自2001年起担任杜塞尔多夫大学荣誉教授。Walter Thiel教授是国际量子分子科学院院士,世界理论与计算化学家协会主席并获Schrödinger Medal,曾获德国化学学会Liebig Medal、欧洲研究理事会的ERC Advanced Grant等荣誉。