Publicacions (49) Publicacions en què ha participat algun/a investigador/a

2015

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

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

  2. Binding Selectivity of Macrocycle Ionophores in Ionic Liquids versus Aqueous Solution and Solvent-free Conditions

    ChemPhysChem, Vol. 16, Núm. 17, pp. 3672-3680

  3. COSMO-3D: Incorporating three-dimensional contact information into the COSMO-SAC model

    Industrial and Engineering Chemistry Research, Vol. 54, Núm. 7, pp. 2214-2226

  4. Computer simulations of charged colloids in confinement

    Journal of Colloid and Interface Science, Vol. 440, pp. 292-298

  5. Design and development of a controlled pressure/temperature set-up for in situ studies of solid-gas processes and reactions in a synchrotron X-ray powder diffraction station

    Journal of Synchrotron Radiation, Vol. 22, Núm. 1, pp. 42-48

  6. Electrodeposition and characterization of nanostructured black nickel selective absorber coatings for solar–thermal energy conversion

    Journal of Materials Science: Materials in Electronics, Vol. 26, Núm. 8, pp. 5553-5561

  7. 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

  8. Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites

    ChemPhysChem, Vol. 16, Núm. 3, pp. 532-535

  9. Equivalence of Brownian dynamics and dynamic Monte Carlo simulations in multicomponent colloidal suspensions

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 92, Núm. 2

  10. Filling and wetting transitions on sinusoidal substrates: A mean-field study of the Landau-Ginzburg model

    Journal of Physics Condensed Matter, Vol. 27, Núm. 3

  11. Free-base carboxyphenyl porphyrin films using a TiO2 columnar matrix: Characterization and application as NO2 sensors

    Sensors (Switzerland), Vol. 15, Núm. 5, pp. 11118-11132

  12. Implicaciones éticas de las investigaciones con virus: el principio de colaboración global

    Revista de bioética y derecho: publicación del Máster en bioética y derecho, Núm. 34, pp. 37-52

  13. Insights into the adsorption of water and small alcohols on the open-metal sites of Cu-BTC via molecular simulation

    Journal of Physical Chemistry C, Vol. 119, Núm. 1, pp. 467-472

  14. Insights into the microscopic behaviour of nanoconfined water: Host structure and thermal effects

    CrystEngComm, Vol. 17, Núm. 2, pp. 412-421

  15. Large Efficiency Improvement in Cu2ZnSnSe4 Solar Cells by Introducing a Superficial Ge Nanolayer

    Advanced Energy Materials, Vol. 5, Núm. 21

  16. Laser spectroscopy and imaging applications for the study of cultural heritage murals

    Construction and Building Materials, Vol. 98, pp. 35-43

  17. Liquid crystal phase diagram of soft repulsive rods and its mapping on the hard repulsive reference fluid

    Molecular Physics, Vol. 113, Núm. 9-10, pp. 1137-1144

  18. Molecular dynamics simulations of organohalide perovskite precursors: Solvent effects in the formation of perovskite solar cells

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 35, pp. 22770-22777

  19. Nitrogen supply modulates the effect of changes in drying-rewetting frequency on soil C and N cycling and greenhouse gas exchange

    Global Change Biology, Vol. 21, Núm. 10, pp. 3854-3863

  20. On the performance of FAU and MFI zeolites for the adsorptive removal of a series of volatile organic compounds from air using molecular simulation

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 39, pp. 26451-26455