Publications (254) Publications de CARLOS VEGA DE LAS HERAS

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. Impact of sulfate salts on water structure: insights from molecular dynamics

    Molecular Physics

  5. Isothermal compressibility and water self-diffusion coefficient in supercooled salt aqueous solutions using the Madrid-2019 model

    Molecular Physics

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

    Journal of Chemical Physics

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

    Molecular Physics

  8. 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

  9. 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

  10. Variational umbrella seeding for calculating nucleation barriers

    Journal of Chemical Physics, Vol. 160, Núm. 17

2023

  1. 2021 JCP Emerging Investigator Special Collection

    Journal of Chemical Physics

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

    Journal of Molecular Liquids, Vol. 377

  3. 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

  4. Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT seeding simulations

    Journal of Chemical Physics, Vol. 158, Núm. 12

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

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

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

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

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

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

  8. Minimum in the pressure dependence of the interfacial free energy between ice Ih and water

    Journal of Chemical Physics, Vol. 158, Núm. 12

  9. 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

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

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