ORTEGA BLAKE , Iván

A flexible and polarizable force field to describe acetonitrile in its three states of matter has been developed on the basis of an ab initio potential energy surface at the MP2 level. The acetonitrile molecule is represented by a sophisticated twelve-site model: the six nuclei plus six mobile charges. Three thousands structures have...

This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge density in harmonic oscillators-type model. This model allows for a flexible and polarizable character of the interacting molecules and has already been parametrized for water– water interactions. The prospected potential...

A strategy to build interaction potentials for describing ionic hydration of highly charged monoatomic cations by computer simulations, including the polarizable character of the solvent, is proposed. The method is based on the hydrated ion concept that has been previously tested for the case of Cr3+ aqueous solutions [J. Phys. Chem. 100, 11748...