Publicaciones en colaboración con investigadores/as de Instituto Catalán de Investigación Química (12)

2017

  1. Interfacial acidity in ligand-modified ruthenium nanoparticles boosts the hydrogenation of levulinic acid to gamma-valerolactone

    Green Chemistry, Vol. 19, Núm. 10, pp. 2361-2370

2015

  1. Structure and reactivity of supported hybrid platinum nanoparticles for the flow hydrogenation of functionalized nitroaromatics

    ACS Catalysis, Vol. 5, Núm. 6, pp. 3767-3778

  2. Structure, activity, and deactivation mechanisms in double metal cyanide catalysts for the production of polyols

    ChemCatChem, Vol. 7, Núm. 6, pp. 928-935

2014

  1. Costless derivation of dispersion coefficients for metal surfaces

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 11, pp. 5002-5009

  2. From the lindlar catalyst to supported ligand-modified palladium nanoparticles: Selectivity patterns and accessibility constraints in the continuous-flow three-phase hydrogenation of acetylenic compounds

    Chemistry - A European Journal, Vol. 20, Núm. 20, pp. 5926-5937

  3. Theoretical description of the role of halides, silver, and surfactants on the structure of gold nanorods

    Nano Letters, Vol. 14, Núm. 2, pp. 871-875

2013

  1. A computational study of magnesium incorporation in the bulk and surfaces of hydroxyapatite

    Langmuir, Vol. 29, Núm. 19, pp. 5851-5856

  2. Au@Ag nanoparticles: Halides stabilize {100} facets

    Journal of Physical Chemistry Letters, Vol. 4, Núm. 13, pp. 2209-2216

  3. How theoretical simulations can address the structure and activity of nanoparticles

    Topics in Catalysis, Vol. 56, Núm. 13-14, pp. 1262-1272

  4. Scanning tunneling microscopy and molecular dynamics study of the Li 2TiO3(001) surface

    Journal of Physical Chemistry C, Vol. 117, Núm. 10, pp. 5126-5131

2012

  1. Molecular dynamics simulation of the early stages of nucleation of hydroxyapatite at a collagen template

    Crystal Growth and Design, Vol. 12, Núm. 2, pp. 756-763

  2. State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level

    Catalysis Science and Technology, Vol. 2, Núm. 12, pp. 2405-2417