CARLOS VEGA DE LAS HERAS-rekin lankidetzan egindako argitalpenak (20)

2024

  1. Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?

    Journal of Chemical Physics, Vol. 161, Núm. 4

  2. Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields

    Journal of Physical Chemistry Letters, Vol. 15, Núm. 16, pp. 4477-4485

  3. Dressing a Nonpolarizable Force Field for OH- in TIP4P/2005 Aqueous Solutions with Corrected Hirshfeld Charges

    Journal of Physical Chemistry Letters, Vol. 15, Núm. 37, pp. 9411-9418

  4. Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+

    Journal of Chemical Physics

  5. Solubility of CO2 in salty water: adsorption, interfacial tension and salting out effect

    Molecular Physics

  6. The temperature of maximum in density of aqueous solutions of nitrate and ammonium salts: Testing the Madrid-2019 force field

    Journal of Chemical Physics, Vol. 161, Núm. 4

  7. Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate

    The Journal of chemical physics, Vol. 160, Núm. 16

2023

  1. Building a Hofmeister-like series for the maximum in density temperature of aqueous electrolyte solutions

    Journal of Molecular Liquids, Vol. 377

  2. 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

  3. Further extension of the Madrid-2019 force field: Parametrization of nitrate (NO3−) and ammonium (NH4+) ions

    Journal of Chemical Physics, Vol. 159, Núm. 22

  4. Growth rate of CO2 and CH4 hydrates by means of molecular dynamics simulations

    The Journal of chemical physics, Vol. 159, Núm. 6

  5. Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations

    Journal of Chemical Physics, Vol. 158, Núm. 11

  6. Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water

    Journal of Chemical Physics, Vol. 158, Núm. 5

  7. Solubility of carbon dioxide in water: Some useful results for hydrate nucleation

    Journal of Chemical Physics, Vol. 158, Núm. 18

  8. Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study

    Journal of Molecular Liquids, Vol. 383

2022

  1. A New Force Field for OH-for Computing Thermodynamic and Transport Properties of H2and O2in Aqueous NaOH and KOH Solutions

    Journal of Physical Chemistry B, Vol. 126, Núm. 45, pp. 9376-9387

  2. Maximum in density of electrolyte solutions: Learning about ion-water interactions and testing the Madrid-2019 force field

    Journal of Chemical Physics, Vol. 156, Núm. 15

  3. Melting points of water models: Current situation

    Journal of Chemical Physics, Vol. 156, Núm. 21

  4. Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation

    The journal of physical chemistry. B, Vol. 126, Núm. 42, pp. 8553-8570

  5. 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