PT Section Seminar: Professor Markus Meuwly
Lecture Theatre 2
Professor Markus Meuwly from the University of Basel will be presenting his lecture in the School of Chemistry
The title of the lecture is "Insights into Chemical Reactivity from Empirical and Neural Network-Learned Reactive Force Fields"
Following and characterizing the dynamics accompanying chemical
reactions in gas phase and in solution is one of the essential aims of
chemistry. Although ab initio and mixed quantum/classical molecular
dynamics simulations are in principle viable approaches they are
typically too slow to comprehensively sample configurational space for
converging reaction probabilities or free energies of reaction. In
this talk I will present recent efforts to use empirical and neural
network-based force fields to investigate the energetics of chemical
reactions in gas phase and in solution. A particular emphasis is on
comparing with experimental data and providing molecular-level insight
beyond what analysis of state-of-the art experiments can obtain.