458 citations · 801 across the 4 of their papers we have counts for
4 papers
Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins
E. G. Noya, M. M. Conde, C. Vega
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and…
The thickness of a liquid layer on the free surface of ice as obtained from computer simulation
M. M. Conde, C. Vega, A. Patrykiejew
Molecular dynamic simulations were performed for ice Ih with a free surface by using four water models, SPC/E, TIP4P, TIP4P/Ice and TIP4P/2005. The behavior of the basal plane, the…
The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase
J. L. Aragones, M. M. Conde, E. G. Noya +1
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were pe…
What ice can teach us about water interactions: a critical comparison of the performance of different water models
C. Vega, J. L. F. Abascal, M. M. Conde +1
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. For that purpose the predictions for ten different properties of water are investi…