Centro de Nanociencia y Tecnologías Sostenibles (CNATS)
Centro de investigación
University College London
Londres, Reino UnidoPublicaciones en colaboración con investigadores/as de University College London (45)
2023
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Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles
Nanoscale, Vol. 15, Núm. 7, pp. 3504-3519
2022
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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
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The role of hydrogen bonding in the dehydration of bioalcohols in hydrophobic pervaporation membranes
Journal of Molecular Liquids, Vol. 340
2018
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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
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Aluminium distribution in ZSM-5 revisited: The role of Al-Al interactions
Journal of Solid State Chemistry, Vol. 198, pp. 330-336
2012
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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
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Mg/Ca partitioning between aqueous solution and aragonite mineral: A molecular dynamics study
Chemistry - A European Journal, Vol. 18, Núm. 32, pp. 9828-9833
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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
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Are glycine cyclic dimers stable in aqueous solution?
CrystEngComm, Vol. 13, Núm. 13, pp. 4391-4399
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Phase separation and surface segregation in ceria-zirconia solid solutions
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
2010
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Exploration of multiple energy landscapes for zirconia nanoclusters
Physical Chemistry Chemical Physics, Vol. 12, Núm. 30, pp. 8454-8465
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Modelling nano-clusters and nucleation
Physical Chemistry Chemical Physics, Vol. 12, Núm. 4, pp. 786-811
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Step-wise dealumination of natural clinoptilolite: Structural and physicochemical characterization
Microporous and Mesoporous Materials, Vol. 135, Núm. 1-3, pp. 187-196
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Thermochemistry of strontium incorporation in aragonite from atomistic simulations
Geochimica et Cosmochimica Acta, Vol. 74, Núm. 4, pp. 1320-1328
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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
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Experimental and computational studies of ZnS nanostructures
Molecular Simulation, Vol. 35, Núm. 12-13, pp. 1015-1032
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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
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Zeolitic imidazole frameworks: Structural and energetics trends compared with their zeolite analogues
CrystEngComm, Vol. 11, Núm. 11, pp. 2272-2276
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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
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Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation
Journal of Physical Chemistry B, Vol. 112, Núm. 24, pp. 7280-7288