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Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures
(American Institute Of Physics, 2013-10)
We use ring-polymer-molecular-dynamics (RPMD) techniques and the semi-empirical q-TIP4P/F water model to investigate the relationship between hydrogen bond connectivity and the charac- teristics of nuclear position ...
Combined Effects from Solvation and Nuclear Quantum Fluctuations on Autoionization Mechanisms in Aqueous Clusters
(American Chemical Society, 2020-03)
Using path-integral molecular dynamics simulations, we examine isomerization paths involving collective proton transfers in [H2O]5 and [H2O]8 clusters under cryogenic conditions. We focused attention on combined effects ...
Nuclear quantum effects on the hydrogen bond donor-acceptor exchange in water-water and water-methanol dimers
(American Institute of Physics, 2020-07)
We present results from path integral molecular dynamics simulations that describe effects from the explicit incorporation of nuclear quantum fluctuations on the topology of the free energy associated with the geared ...
Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential
(American Institute of Physics, 2018-02)
By combining path-integrals molecular dynamics simulations with the accurate MB-pol potential energy surface, we investigate the role of alternative potential models on isotopic fractionation ratios between H and D atoms ...
Solvatación de protones en soluciones y agregados mesoscópicos agua-acetonaProton solvation and dynamics in water-acetone solutions and mesoscopic aggregates
(Facultad de Ciencias Exactas y Naturales. Universidad de Buenos Aires, 2014)
Efectos cuánticos nucleares en ambientes acuososNuclear quantum effects in aqueous environments
(Facultad de Ciencias Exactas y Naturales. Universidad de Buenos Aires, 2015)
Simulación computacional con dinámica molecular : ovillamiento de sistemas polielectrolitos aniónicos como reservorio del metronidazol
(Universidad IcesiFacultad de Ciencias NaturalesDepartamento de Ciencias Farmacéuticas, 2016-01-01)
De las nuevas entidades químicas con gran potencial farmacológico, un gran porcentaje exhibe baja solubilidad en medio acuoso, lo que se traduce en una baja biodisponibilidad. La utilización de nano-agregados poliméricos ...