no code implementations • 12 Mar 2021 • Jannis Krumland, Gabriel Gil, Stefano Corni, Caterina Cocchi
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and multilayered dielectric substrates on which they are physisorbed.
Materials Science Chemical Physics
