Sofia Calero Díaz-rekin lankidetzan egindako argitalpenak (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