JOSÉ LUIS FERNÁNDEZ ABASCAL-rekin lankidetzan egindako argitalpenak (45)

2023

  1. Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 16, pp. 5380-5393

  2. On the possible locus of the liquid-liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model

    Journal of Chemical Physics, Vol. 158, Núm. 20

2022

  1. The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F-, Br-, I-, Rb+, and Cs+

    Journal of Chemical Physics, Vol. 156, Núm. 4

2021

  1. "in Silico" Seawater

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 3, pp. 1715-1725

2020

  1. Scaled charges at work: Salting out and interfacial tension of methane with electrolyte solutions from computer simulations

    Fluid Phase Equilibria, Vol. 513

2019

  1. A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl-, and S O 4 2 - In aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

    Journal of Chemical Physics, Vol. 151, Núm. 13

2017

  1. A potential model for sodium chloride solutions based on the TIP4P/2005 water model

    Journal of Chemical Physics, Vol. 147, Núm. 10

  2. Estimating the solubility of 1:1 electrolyte aqueous solutions: the chemical potential difference rule

    Molecular Physics, Vol. 115, Núm. 9-12, pp. 1301-1308

2014

  1. Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 45, pp. 24913-24919

2013

  1. Determining the phase diagram of water from direct coexistence simulations: The phase diagram of the TIP4P/2005 model revisited

    Journal of Chemical Physics, Vol. 139, Núm. 15

  2. Homogeneous ice nucleation at moderate supercooling from molecular simulation

    Journal of the American Chemical Society, Vol. 135, Núm. 40, pp. 15008-15017

2011

  1. Note: Equation of state and compressibility of supercooled water: Simulations and experiment

    Journal of Chemical Physics, Vol. 134, Núm. 18

  2. Physics and chemistry of water and ice

    Physical Chemistry Chemical Physics

  3. Simulating water with rigid non-polarizable models: A general perspective

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 44, pp. 19663-19688

2010

  1. Heat capacity of water: A signature of nuclear quantum effects

    Journal of Chemical Physics

  2. Widom line and the liquid-liquid critical point for the TIP4P/2005 water model

    Journal of Chemical Physics, Vol. 133, Núm. 23

2009

  1. Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: Density maxima, and density, isothermal compressibility and heat capacity minima

    Molecular Physics, Vol. 107, Núm. 4-6, pp. 365-374

  2. Triple points and coexistence properties of the dense phases of water calculated using computer simulation

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 3, pp. 556-562

2008

  1. A successful model for the condensed phases of water : TIP4P/2005

    AIChE Annual Meeting, Conference Proceedings

  2. Determination of phase diagrams via computer simulation: Methodology and applications to water, electrolytes and proteins

    Journal of Physics Condensed Matter, Vol. 20, Núm. 15