Publicaciones en colaboración con investigadores/as de University of Amsterdam (86)

2024

  1. A simulation study of linker vacancy distribution and its effect on UiO-66 stability

    Microporous and Mesoporous Materials, Vol. 366

  2. The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation

    Separation and Purification Technology, Vol. 339

2023

  1. Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study

    Chemical Engineering Journal, Vol. 467

  2. Evaluation of ZIF-8 flexible force fields for structural and mechanical properties

    Microporous and Mesoporous Materials, Vol. 348

  3. Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

    Molecular Physics

  4. RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

    Molecular Simulation, Vol. 49, Núm. 9, pp. 893-953

2021

  1. Modifying the hydrophobic nature of MAF-6

    Separation and Purification Technology, Vol. 277

  2. Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials

    Materials and Energy (World Scientific), pp. 199-319

  3. New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 8, pp. 3752-3757

2020

  1. Molecular simulations of adsorption and diffusion in crystalline nanoporous materials

    Handbook Of Porous Materials: Synthesis, Properties, Modeling And Key Applications (In 4 Volumes) (World Scientific Publishing Co. Pte. Ltd.), pp. 199-319

2019

  1. Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

    Advanced Theory and Simulations, Vol. 2, Núm. 11

  2. Highlights of (bio-)chemical tools and visualization software for computational science

    Current Opinion in Chemical Engineering, Vol. 23, pp. 1-13

  3. Improving Ammonia Production Using Zeolites

    Journal of Physical Chemistry C, Vol. 123, Núm. 30, pp. 18475-18481

  4. Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF-6

    Advanced Theory and Simulations, Vol. 2, Núm. 11

2018

  1. Adsorption equilibrium of nitrogen dioxide in porous materials

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 6, pp. 4189-4199

  2. Diffusion Patterns in Zeolite MFI: The Cation Effect

    Journal of Physical Chemistry C, Vol. 122, Núm. 51, pp. 29274-29284

  3. Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 45, pp. 28848-28859

  4. iRASPA: GPU-accelerated visualization software for materials scientists

    Molecular Simulation, Vol. 44, Núm. 8, pp. 653-676

2017

  1. Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74

    ChemistrySelect, Vol. 2, Núm. 2, pp. 665-672

2016

  1. Aqueous Solutions of Ionic Liquids: Microscopic Assembly

    ChemPhysChem, Vol. 17, Núm. 3, pp. 380-386