Molecular Simulation in the Era of Machine Learning

Markus Meuwly
Department of Chemistry, University of Basel, Basel, Switzerland

Mercredi 4 Octobre 2023, 11h00

Molecular simulations provide atom-level insight into physical, chemical and biological processes relevant to characterizing, understanding and eventually designing molecular systems. First, and foremost, the intermolecular interactions in gas- and condensed-phase environments need to be characterized sufficiently accurately to allow such studies to be undertaken in a meaningful manner. In this seminar I will highlight recent progress in conceiving quantitatively accurate models for such purposes by way of examples from spectroscopy and reaction dynamics.