Speaker: Prof. Titus van Erp (NTNU, Trondheim, Norway)
|Date||4 June 2019|
Recent improvements on the algorithms in path sampling [1,2] make this approach more and more attractive for systems with 'expensive dynamics'. These can be large biological systems with hundred thousands of molecules or moderately sized systems based on ab initio molecular dynamics. In this presentation I focus on the latter. I will show how path sampling can reveal different reaction mechanisms in aqueous oligomerization reactions  and how we can reach minute time scales in a study of water auto-ionization . I will also present an quantitative approach  to analyze path sampling data and how this can be combined with machine learning techniques .
 T. S. van Erp, Phys. Rev. Lett. 98, 268301, (2007)
 E. Riccardi, T. S. van Erp, J. Phys. Chem. Lett. 8, 4456 (2017)
 M. Moqadam, E. Riccardi, T. T. Trinh, A. Lervik, and T. S. van Erp, Phys. Chem. Chem. Phys., 19, 13361 (2017)
 M. Moqadam, A. Lervik, E. Riccardi, V. Venkatraman, B. K. Alsberg, and T. S. van Erp, Proc. Natl. Acad. Sci. USA, 115, E4569 (2018).
 T. S. van Erp, M. Moqadam, E. Riccardi, and A. Lervik, J. Chem. Theory Comput., 12,5398(2016)
Science Park 904, room G0.05
This lecture is sponsored by the John van Geuns Foundation.