74 citations · 135 across the 6 of their papers we have counts for
3 papers · 1 filter
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…
Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering
Patrick H. -L. Sit, Christophe Bellin, Bernardo Barbiellini +5
A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-sca…
Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism
P. H. -L. Sit, Matteo Cococcioni, Nicola Marzari
We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy…