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Listar Artículos (Química Física) por autor "Ortega Blake, Iván"
Mostrando ítems 1-3 de 3
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Artículo
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
Hernández Cobos, Jorge; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Ortega Blake, Iván; Sánchez Marcos, Enrique (Elsevier, 2020)A flexible and polarizable force field to describe acetonitrile in its three states of matter has been developed on the ...
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Artículo
Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration
Martínez Fernández, José Manuel; Hernández Cobos, Jorge; Saint-Martin, Humberto; Rodríguez Pappalardo, Rafael; 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 ...
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Artículo
Development of first-principles interaction model potentials. An application to the study of the bromide hydration
Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; 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 ...