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cond-mat.mtrl-sci2007★ 22 cited
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…
cond-mat.mtrl-sci2004
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…