Publikationen in Zusammenarbeit mit Forschern von University College London (45)

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

2021

  1. The role of hydrogen bonding in the dehydration of bioalcohols in hydrophobic pervaporation membranes

    Journal of Molecular Liquids, Vol. 340

2018

  1. Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: The case of aluminogermanate PKU-9

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 26, pp. 18047-18055

2013

  1. Aluminium distribution in ZSM-5 revisited: The role of Al-Al interactions

    Journal of Solid State Chemistry, Vol. 198, pp. 330-336

2012

  1. Chemical insertion in the perovskite solid solutions Pr 0.5+x-yLi 0.5-3xBi y□ 2xTiO 3: Implications on the electrical properties

    Materials Science and Engineering B: Solid-State Materials for Advanced Technology, Vol. 177, Núm. 8, pp. 563-569

  2. Mg/Ca partitioning between aqueous solution and aragonite mineral: A molecular dynamics study

    Chemistry - A European Journal, Vol. 18, Núm. 32, pp. 9828-9833

  3. Surprising role of the BDC organic ligand in the adsorption of CO 2 by MOF-5

    Microporous and Mesoporous Materials, Vol. 163, pp. 186-191

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

  3. Step-wise dealumination of natural clinoptilolite: Structural and physicochemical characterization

    Microporous and Mesoporous Materials, Vol. 135, Núm. 1-3, pp. 187-196

  4. Thermochemistry of strontium incorporation in aragonite from atomistic simulations

    Geochimica et Cosmochimica Acta, Vol. 74, Núm. 4, pp. 1320-1328

  5. Zeolitic polyoxometalates metal organic frameworks (Z-POMOF) with imidazole ligands and ɛ-Keggin ions as building blocks; computational evaluation of hypothetical polymorphs and a synthesis approach

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 30, pp. 8632-8639

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

  3. Zeolitic imidazole frameworks: Structural and energetics trends compared with their zeolite analogues

    CrystEngComm, Vol. 11, Núm. 11, pp. 2272-2276

  4. Zeolitic polyoxometalate-based metal-organic frameworks (Z-POMOFs): Computational evaluation of hypothetical polymorphs and the successful targeted synthesis of the redox-active Z-POMOF1

    Journal of the American Chemical Society, Vol. 131, Núm. 44, pp. 16078-16087

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