Northeast Regional Meeting

Computational Chemistry


DoubleTree by Hilton Hotel Binghamton
Link Room

Computational Chemistry

A. Kolmogorov, Organizer, Presiding

8:00 Introductory Remarks.

8:05 282. Computational prediction of hydrides of the main group elements under pressure. E. Zurek

8:35 283. Development of new density functionals and new methods for analysis of convergence of ab initio molecular dynamics simulations. M. Fernandez-Serra, M. Fritz, J. Soler

9:05 284. Screening of charge impurities and defects: Alternative mechanisms for the detection of gases on graphene and nanotubes. J.O. Sofo

9:35 285. First-principles prediction of the electrochemical stability of bimetallic catalysts for use as fuel cell electrodes. I. Dabo

10:05 Intermission.

10:35 286. Stratified construction of neural network-based interatomic models for multicomponent materials. S. Hajinazar, A. Kolmogorov

10:55 287. Bond polarizability model of SFG reveals strong and weak H-bonds at the Al2O3(0001)-H2O interface. M. DelloStritto, J.O. Sofo


11:15 Concluding Remarks.