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Artículo
Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration
(American Institute of Physics (AIP), 2000)
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 ...
Artículo
Development of first-principles interaction model potentials. An application to the study of the bromide hydration
(American Institute of Physics (AIP), 2002)
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 ...
Artículo
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
(Elsevier, 2020)
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 ...