Abstract:
Force Fields are essential components for performing molecular dynamics simulation, and production type simulations are typically based on fixed-charge force fields designed 40 years ago. Designing improved force fields rapidly leads to a large number of parameters that must be assigned. I will present some of our ideas and results for how this perhaps can be done directly from ab initio electronic structure calculations.
Biography:
Frank Jensen received his Ph.D. from the University of California, Los Angeles, in 1987. He began his academic career the same year as an Assistant Professor in the Department of Chemistry at Odense University. From 1992 to 2007, he continued at Odense University—later the University of Southern Denmark—as an Associate Professor. He was also a visiting scientist in the Research School of Chemistry at Australian National University in 1996. Since 2007, he has been an Associate Professor in the Department of Chemistry at Aarhus University. His research interests and publications can be found on https://tildeweb.au.dk/
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai
This event is open to the NYU Shanghai, NYU, ECNU community and the computational chemistry community.