Simulación por ordenador y modelado mecanoestadístico de líquidos y sólidos
Publicaciones (357) Publicaciones en las que ha participado algún/a investigador/a
2024
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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
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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
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Coil-to-globule collapse of active polymers: a Rouse perspective
Molecular Physics
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Discovering dynamic laws from observations: The case of self-propelled, interacting colloids
Physical Review E, Vol. 109, Núm. 6
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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
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Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation
Journal of Chemical Physics, Vol. 160, Núm. 13
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Impact of sulfate salts on water structure: insights from molecular dynamics
Molecular Physics
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Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+
Journal of Chemical Physics
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Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
Molecular Physics
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Re-entrant percolation in active Brownian hard disks
Soft Matter, Vol. 20, Núm. 37, pp. 7484-7492
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Self-Organized States from Solutions of Active Ring Polymers in Bulk and under Confinement
Journal of Chemical Theory and Computation, Vol. 20, Núm. 4, pp. 1636-1645
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Solubility of CO2 in salty water: adsorption, interfacial tension and salting out effect
Molecular Physics
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Tangentially active polymers in cylindrical channels
SciPost Physics, Vol. 17, Núm. 4
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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
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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
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Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate
The Journal of chemical physics, Vol. 160, Núm. 16
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Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates
The Journal of chemical physics, Vol. 160, Núm. 16
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Variational umbrella seeding for calculating nucleation barriers
Journal of Chemical Physics, Vol. 160, Núm. 17
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Vibrational signatures of dynamic excess proton storage between primary amine and carboxylic acid groups
Journal of Chemical Physics, Vol. 160, Núm. 9
2023
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2021 JCP Emerging Investigator Special Collection
Journal of Chemical Physics