Publicacions en què col·labora amb Sofia Calero Díaz (29)

2022

  1. Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations

    Advanced Composite Materials, Vol. 31, Núm. 5, pp. 485-504

  2. Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis

    Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 478, Núm. 2266

2018

  1. Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 27, pp. 18647-18656

  2. Molecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations

    ChemPhysChem, Vol. 19, Núm. 13, pp. 1665-1673

  3. Role of Ionic Liquid [EMIM]+[SCN]- in the Adsorption and Diffusion of Gases in Metal-Organic Frameworks

    ACS Applied Materials and Interfaces, Vol. 10, Núm. 35, pp. 29694-29704

  4. The Si-Ge substitutional series in the chiral STW zeolite structure type

    Journal of Materials Chemistry A, Vol. 6, Núm. 31, pp. 15110-15122

2017

  1. Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited

    Journal of Physical Chemistry C, Vol. 121, Núm. 8, pp. 4462-4470

  2. Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: Band gap tuning: Via iron substitutions

    Journal of Materials Chemistry A, Vol. 5, Núm. 23, pp. 11894-11904

  3. Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series

    Nature Communications, Vol. 8

  4. Tuning the separation properties of zeolitic imidazolate framework core-shell structures: Via post-synthetic modification

    Journal of Materials Chemistry A, Vol. 5, Núm. 48, pp. 25601-25608

2016

  1. Controlling thermal expansion: A metal-organic frameworks route

    Chemistry of Materials, Vol. 28, Núm. 22, pp. 8296-8304

  2. Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion

    Chemistry - A European Journal, Vol. 22, Núm. 29, pp. 10036-10043

  3. Frontispiece: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

    Angewandte Chemie - International Edition

  4. Inside Cover: Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior (ChemPhysChem 16/2016)

    ChemPhysChem

  5. Liquid self-diffusion of H2O and DMF molecules in Co-MOF-74: Molecular dynamics simulations and dielectric spectroscopy studies

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 29, pp. 19605-19612

  6. Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

    Angewandte Chemie - International Edition, Vol. 55, Núm. 52, pp. 16012-16016

  7. Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior

    ChemPhysChem, pp. 2473-2481

2015

  1. Atomic charges for modeling metal-organic frameworks: Why and how

    Journal of Solid State Chemistry, Vol. 223, pp. 144-151

  2. Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis

    Journal of Materials Chemistry A, Vol. 3, Núm. 46, pp. 23458-23465

  3. Thermostructural behaviour of Ni-Cr materials: Modelling of bulk and nanoparticle systems

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 24, pp. 15912-15920