Publicacións (39) Publicacións de HADRIAN MONTES CAMPOS Ver datos de investigación referenciados.

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2025

  1. Addressing pathological deficiencies in the simulation of complex charged fluids using neural network force fields

    Scientific Reports, Vol. 15, Núm. 1

  2. KUTE: Green-Kubo Uncertainty-Based Transport Coefficient Estimator

    Journal of Chemical Information and Modeling, Vol. 65, Núm. 7, pp. 3477-3487

  3. KUTE: Green-Kubo Uncertainty-Based Transport Coefficient Estimator

    Journal of Chemical Information and Modeling

  4. Modelling proton transfer in [HEIM][TFSI] ionic liquid

    Materials Today Energy, Vol. 53

  5. On the structure of hybrid water-in-salt electrolytes

    Physical Chemistry Chemical Physics, Vol. 27, Núm. 25, pp. 13629-13644

2024

  1. Electrolyte-Electrode Interfaces: A Review of Computer Simulations

    Topics in Applied Physics (Springer Science and Business Media Deutschland GmbH), pp. 111-136

  2. Interfacial Potentiodynamics of “Water-in-Salt” Electrolytes in Aqueous Lithium-Ion Batteries Using Nonlinear Spectroscopy and Molecular Simulations

    Journal of Physical Chemistry C, Vol. 128, Núm. 47, pp. 20378-20386

  3. On the molecular mechanisms of H2/N2 uptake in confined ionic liquids: A computational study

    Journal of Molecular Liquids, Vol. 405

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

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

  5. Ternary Solid Polymer Electrolytes at the Electrochemical Interface: A Computational Study

    Macromolecules, Vol. 57, Núm. 9, pp. 3921-3936

  6. Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids

    Journal of Physical Chemistry B, Vol. 128, Núm. 15, pp. 3742-3754

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