Browsing by Subject "ab initio calculations"

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An ab initio molecular dynamics calculation of the density of the liquid metallic alloy Al-Si(12)at% as a function of temperature

Diaz-Celaya, JA; Valladares, AA; Valladares, RM (2010)

The study of liquid metallic alloys using first principles Molecular Dynamic (MD) requires the knowledge of the liquid phase density that is not easy to obtain experimentally. In this work we calculate the densities for ...
Aqueous solvation of As(OH)(3): A Monte Carlo study with flexible polarizable classical interaction potentials

Vargas, MC; Ramirez-Solis, A; Ortega-Blake, I; Hernández-Cobos, J (2010)

A theoretical study of the hydration of arsenious acid is presented. This study included ab initio calculations and Monte Carlo simulations. The model potentials used for the simulations were ab initio derived and they ...

Now showing items 1-2 of 2

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