AIRBED: a simpli?ed density functional theory model for physisorption on surfaces
(2019)
Journal Article
Mason, S. E., Beton, P. H., & Besley, N. A. (2019). AIRBED: a simpli?ed density functional theory model for physisorption on surfaces. Journal of Chemical Theory and Computation, 15(10), 5628-5634. https://doi.org/10.1021/acs.jctc.9b00576
Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a modi?cation is made to the damping function in DFT-D2 calculations, to describe repulsion... Read More about AIRBED: a simpli?ed density functional theory model for physisorption on surfaces.