Publicaciones en colaboración con investigadores/as de University of Amsterdam (96)

2024

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

    Microporous and Mesoporous Materials, Vol. 366

  2. Effect of water loading on the stability of pristine and defective UiO-66

    Journal of Materials Chemistry A, Vol. 12, Núm. 37, pp. 25233-25243

  3. Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

    The journal of physical chemistry. B, Vol. 128, Núm. 39, pp. 9619-9629

  4. RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

    Journal of Chemical Physics, Vol. 161, Núm. 11

  5. 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, Vol. 121, Núm. 19-20

  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. Early stage litter decomposition across biomes

    Science of the Total Environment, Vol. 628-629, pp. 1369-1394