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…
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
P. H-L. Sit, Nicola Marzari
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, w…