18.8k citations · 18.9k across the 4 of their papers we have counts for
4 papers
Canonical sampling through velocity-rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello
We present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random…
Water on Pt(111): the importance of proton disorder
Luigi Delle Site, Luca M. Ghiringhelli, Oliviero Andreussi +2
The structure of a water adlayer on Pt(111) surface is investigated by extensive first principle calculations. Only allowing for proton disorder the ground state energy can be foun…
Topological defects and bulk melting of hexagonal ice
Davide Donadio, Paolo Raiteri, Michele Parrinello
We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the pro…
Ab-initio simulation of photoinduced transformation of small rings in amorphous silica
D. Donadio M. Bernasconi
We have studied the photoinduced transformation of small rings (3-membered) in amorphous silica by Car-Parrinello simulations. The process of ring opening leading to the formation…