Publications in collaboration with researchers from University College London (25)

2023

  1. Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles

    Nanoscale, Vol. 15, Núm. 7, pp. 3504-3519

2022

  1. 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

2011

  1. Are glycine cyclic dimers stable in aqueous solution?

    CrystEngComm, Vol. 13, Núm. 13, pp. 4391-4399

  2. Phase separation and surface segregation in ceria-zirconia solid solutions

    Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

2010

  1. Exploration of multiple energy landscapes for zirconia nanoclusters

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 30, pp. 8454-8465

  2. Modelling nano-clusters and nucleation

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 4, pp. 786-811

2009

  1. Experimental and computational studies of ZnS nanostructures

    Molecular Simulation, Vol. 35, Núm. 12-13, pp. 1015-1032

  2. Molecular insights into the self-aggregation of aromatic molecules in the synthesis of nanoporous aluminophosphates: A multilevel approach

    Journal of the American Chemical Society, Vol. 131, Núm. 45, pp. 16509-16524

2008

  1. Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation

    Journal of Physical Chemistry B, Vol. 112, Núm. 24, pp. 7280-7288

  2. Low reactivity of non-bridging oxygen defects on stoichiometric silica surfaces

    Chemical Communications, pp. 4156-4158

2007

  1. A multi-technique approach for probing the evolution of structural properties during crystallization of organic materials from solution

    Faraday Discussions, Vol. 136, pp. 71-89

  2. Computer Modelling in Solid-State Chemistry

    TURNING POINTS IN SOLID-STATE, MATERIALS AND SURFACE SCIENCE: A BOOK IN CELEBRATION OF THE LIFE AND WORK OF SIR JOHN MEURIG THOMAS (ROYAL SOC CHEMISTRY), pp. 180-207

  3. Modelling nucleation and nano-particle structures

    Molecular Physics

  4. Symmetry-adapted configurational modelling of fractional site occupancy in solids

    Journal of Physics Condensed Matter, Vol. 19, Núm. 25

2006

  1. Applications of DL_POLY and DL_MULTI to Organic Molecular Crystals

    Molecular Simulation, Vol. 32, Núm. 12-13, pp. 985-997

  2. Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4 nm

    Journal of Crystal Growth, Vol. 294, Núm. 1, pp. 2-8

  3. Electronic excitation energies of ZniSi nanoparticles

    Nanotechnology, Vol. 17, Núm. 16, pp. 4100-4105

  4. Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations

    Journal of Physical Chemistry B, Vol. 110, Núm. 7, pp. 3323-3329

  5. Properties of small TiO2, ZrO2 and HfO2 nanoparticles

    Journal of Materials Chemistry, Vol. 16, Núm. 20, pp. 1927-1933

2005

  1. Simulation of the embryonic stage of ZnS formation from aqueous solution

    Journal of the American Chemical Society, Vol. 127, Núm. 8, pp. 2580-2590