458 citations · 1.2k across the 18 of their papers we have counts for
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A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models
Carl McBride, Juan L. Aragones, Eva G. Noya +1
The melting point of ice Ih, as well as the temperature of maximum density (TMD) in the liquid phase, has been computed using the path integral Monte Carlo method. Two new models a…
Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS
J. L. Aragones, C. Valeriani, C. Vega
In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule…
Calculation of the melting point of alkali halides by means of computer simulations
J. L. Aragones, E. Sanz, C. Valeriani +1
In this manuscript we study the liquid-solid coexistence of NaCl-type alkali halides, described by interaction potentials such as Tosi-Fumi (TF), Smith-Dang (SD) and Joung-Cheatham…
The phase diagram of water from quantum simulations
Carl McBride, Eva G. Noya, Juan L. Aragones +2
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the…