Browsing Artículos (Química Física) by Author "Ortega Blake, Iván"
Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration [Article]Martínez Fernández, José Manuel; Hernández Cobos, Jorge; Saint-Martin, Humberto; Pappalardo, Rafael R.; Ortega Blake, Iván; Sánchez Marcos, Enrique (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 ...
Development of first-principles interaction model potentials. An application to the study of the bromide hydration [Article]Ayala, Regla; Martínez Fernández, José Manuel; Pappalardo, Rafael R.; Saint-Martin, Humberto; Ortega Blake, Iván; Sánchez Marcos, Enrique (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 ...