440 citations · 1.3k across the 19 of their papers we have counts for
3 papers · 1 filter
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study
Claus Mischler, Juergen Horbach, Walter Kob +1
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorp…
Dynamics in a supercooled liquid of symmetric dumbbells: Reorientational hopping for small molecular elongations
Angel J. Moreno, Song-Ho Chong, Walter Kob +1
We present extensive molecular dynamics simulations of a liquid of symmetric dumbbells, for constant packing fraction, as a function of temperature and molecular elongation. For la…
Evidence for the weak steric hindrance scenario in the supercooled-state reorientational dynamics
S. -H. Chong, A. J. Moreno, F. Sciortino +1
We use molecular-dynamics computer simulations to study the translational and reorientational dynamics of a glass-forming liquid of dumbbells. For sufficiently elongated molecules…