Localized orbital corrections for density functional calculations on transition metal containing systems
Sign Up to like & getrecommendations! Published in 2017 at "Coordination Chemistry Reviews"
DOI: 10.1016/j.ccr.2017.02.014
Abstract: Abstract We describe a method that improves density functional theory (DFT) calculations for transition metal containing systems via a set of empirical localized orbital corrections applied to the d-electron manifold of the metal (DBLOC). The… read more here.
Keywords: density functional; calculations transition; transition metal; localized orbital ... See more keywords