Publicacións (30) Publicacións de HADRIAN MONTES CAMPOS

2024

  1. Size Matters: A Computational Study of Hydrogen Absorption in Ionic Liquids

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 1, pp. 164-177

2023

  1. Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning

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

  2. Effect of Isomeric Alcohols on the Thermophysical Properties of Cyano-Based Ionic Liquids: Experimental and Simulation Studies

    Journal of Chemical and Engineering Data, Vol. 68, Núm. 8, pp. 1940-1952

  3. Interfacial structure of protic and aprotic ionic liquid-DMSO-Li salt mixtures near charged and neutral electrodes: A Molecular Dynamics study

    Journal of Molecular Liquids, Vol. 386

  4. Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approach

    Journal of Molecular Liquids, Vol. 392

  5. Mixtures of ethylammonium nitrate and ethylene carbonate: Bulk and interfacial analysis

    Journal of Molecular Liquids, Vol. 385

2022

  1. A Differentiable Neural-Network Force Field for Ionic Liquids

    Journal of Chemical Information and Modeling, Vol. 62, Núm. 1, pp. 88-101

  2. Density functional theory of alkali metals at the IL/graphene electrochemical interface

    Journal of Chemical Physics, Vol. 156, Núm. 1

  3. Evaluation of hydrogen storage ability of hydroquinone clathrates using molecular simulations

    Journal of Molecular Liquids, Vol. 360

  4. Role of Anions in 5-Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations

    Advanced Theory and Simulations, Vol. 5, Núm. 12

  5. Structure, dynamics and conductivities of ionic liquid-alcohol mixtures

    Journal of Molecular Liquids, Vol. 355

  6. Structure, dynamics and ionic conductivities of ternary ionic liquid/lithium salt/DMSO mixtures

    Journal of Molecular Liquids, Vol. 359

2021

  1. Computational study of the structure of ternary ionic liquid/salt/polymer electrolytes based on protic ionic liquids

    Journal of Molecular Liquids, Vol. 333

2020

  1. Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids

    Journal of Molecular Liquids, Vol. 303

  2. Experimental and MD simulation investigation on thermophysical properties of binary/ternary mixtures of 1-butyl-3-methylimidazolium trifluoromethanesulfonate with molecular solvents

    Journal of Molecular Liquids, Vol. 302

  3. Ionic liquids nanoconfined in zeolite-templated carbon: A computational study

    Journal of Molecular Liquids, Vol. 318

  4. Microstructure, dynamics and optical properties of metal-doped imidazolium-based ionic liquids

    Journal of Molecular Liquids, Vol. 317

  5. Nanoconfined ionic liquids: A computational study

    Journal of Molecular Liquids, Vol. 320

  6. Random-Alloy Model for the Conductivity of Ionic Liquid-Solvent Mixtures

    Journal of Physical Chemistry C, Vol. 124, Núm. 22, pp. 11754-11759

  7. Thermo-switchable de novo ionogel as metal absorbing and curcumin loaded smart bandage material

    Journal of Molecular Liquids, Vol. 306