From Updates on Machine-Learned Potential Energy Surfaces to the Latest on Roaming in Formaldehyde


Event details

Date 25.03.2021
Hour 17:1519:00
Speaker Prof. Joel M. Bowman Emory University, Atlanta, USA
Category Conferences - Seminars
Prof. Joel M. Bowman
Emory University, Atlanta, USA 
"I will describe recent work on high-dimensional potential energy surfaces (PES) for large, floppy molecules, including so-called Delta-Machine Learning.  I will start with a short historical perspective about triatomics  and tetraatomics and overcoming the 5-atom barrier.  Historically the PES for the tetraatomic  H2CO molecule has a special place both in development of PESs and in reaction dynamics and the discovery of “roaming” in 2004. Very recent joint experimental and theoretical work on “roaming” in H2CO will be presented."