Química Física de Fases Condensadas e Interfases
QUIFICON
University College London
Londres, Reino UnidoPublicaciones en colaboración con investigadores/as de University College London (31)
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
2012
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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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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
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Low reactivity of non-bridging oxygen defects on stoichiometric silica surfaces
Chemical Communications, pp. 4156-4158
2007
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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
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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
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Modelling nucleation and nano-particle structures
Molecular Physics
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Symmetry-adapted configurational modelling of fractional site occupancy in solids
Journal of Physics Condensed Matter, Vol. 19, Núm. 25
2006
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Applications of DL_POLY and DL_MULTI to Organic Molecular Crystals
Molecular Simulation, Vol. 32, Núm. 12-13, pp. 985-997