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Speaker: Prof. Titus van Erp (NTNU, Trondheim, Norway)

Detail Summary
Date 4 June 2019
Time 11:00


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 [3] and how we can reach minute time scales in a study of water auto-ionization [4]. I will also present an quantitative approach [5] to analyze path sampling data and how this can be combined with machine learning techniques [4].               

                [1] T. S. van Erp, Phys. Rev. Lett. 98, 268301, (2007)

                [2] E. Riccardi, T. S. van Erp, J. Phys. Chem. Lett. 8, 4456 (2017)

                [3] M. Moqadam, E. Riccardi, T. T. Trinh, A. Lervik, and T. S. van Erp, Phys. Chem. Chem. Phys., 19,                   13361 (2017)

                [4] M. Moqadam, A. Lervik, E. Riccardi, V. Venkatraman, B. K. Alsberg, and T. S. van Erp, Proc. Natl.                 Acad. Sci. USA, 115, E4569 (2018).

                [5] T. S. van Erp, M. Moqadam, E. Riccardi, and A. Lervik, J. Chem. Theory Comput., 12,5398(2016)



Science Park 904,  room G0.05



J. (Jocelyne) Vreede

Faculty of Science

Van 't Hoff Institute for Molecular Sciences

This lecture is sponsored by the John van Geuns Foundation.