ASM Jonayat

The papers to discuss: Medvedev, Michael G., et al. "Density functional theory is straying from the path toward the exact functional." Science355.6320 (2017): 49-52. http://science.sciencemag.org/content/355/6320/49 Kepp, Kasper P. "Comment on “Density […]

CAPS: Stress management note from 02/05/2018 11:20am: seminar is cancelled 

This week the same papers: 1. Medvedev, Michael G., et al. “Density functional theory is straying from the path toward the exact functional.” Science355.6320 (2017): 49-52. http://science.sciencemag.org/content/355/6320/49 2. And the response: Kepp, Kasper P. […]

Joel Bombile, title: Polaron formation mechanisms in conjugated polymers

Kate Penrod, title: Modeling DNA Oxidative Damage with Reactive Force Field Methods

This meeting a paper to discuss: Perdew, J. P., Burke, K. & Ernzerhof, M., Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996) (https://doi.org/10.1103/PhysRevLett.77.3865)

Mark Bronson

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)