74 citations · 135 across the 6 of their papers we have counts for
6 papers
Visualizing the mixed bonding properties of liquid boron with high resolution Compton scattering
J. T. Okada, P. H. -L. Sit, Y. Watanabe +11
Bonding characteristics of liquid boron at 2500K are studied by using high resolution Compton scattering. An excellent agreement is found between the measurements and the correspon…
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…
Realistic, quantitative descriptions of electron-transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics
P. H. -L. Sit, Matteo Cococcioni, Nicola Marzari
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their sur…
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…