most citedElectronic-enthalpy functional for finite systems under pressure

52 citations · 52 across the 3 of their papers we have counts for

collaborators
Showing cond-mat.softShow all

1 paper · 1 filter

cond-mat.soft2007

Simulation of Heme using DFT+U: a step toward accurate spin-state energetics

Damian A. Scherlis, Matteo Cococcioni, Patrick Sit +1

We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic c…