480 citations · 608 across the 9 of their papers we have counts for
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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…
Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
Heather J. Kulik, Matteo Cococcioni, Damian A. Scherlis +1
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations…
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…