A paper to discuss today: Zhao, Y., Schultz, N. E., Truhlar, D. G., Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. J. Chem. Theory Comput. 2(2), 364-382 (2006) (https://doi.org/10.1021/ct0502763)

Ben Katz

Brian Brasile, title: Multiscale Modeling of the Electrochemical Interface

Shyam Deo will be presenting: Multicomponent catalysis : Directing reaction pathways at Pd/TiO2 interfaces.

Aleksandra Vojvodic from UPenn will be presenting. Title: Computational prediction of complex materials and their chemistries – Creating possibilities for materials design.

Anastassia Alexandrova from UCLA will be presenting  at Chemistry department seminar: Surface-Supported Cluster Catalysts:  Fluxionality, Statistical Nature, and Design

Jeff Becca will be presenting: Simulating surface-enhanced vibrational spectroscopy.