High-throughput computational screening of metal-organic frameworks.
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Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2for nerve agent detectionMaterials Genome in Action: Identifying the Performance Limits of Physical Hydrogen StorageOrganised chaos: entropy in hybrid inorganic-organic systems and other materialsIn silico prediction and screening of modular crystal structures via a high-throughput genomic approach.Competitive coordination strategy for the synthesis of hierarchical-pore metal-organic framework nanostructuresMetal-organic framework materials for light-harvesting and energy transfer.Zeolite membranes - a review and comparison with MOFs.Commensurate-incommensurate adsorption and diffusion in ordered crystalline microporous materials.Efficiently mapping structure-property relationships of gas adsorption in porous materials: application to Xe adsorption.Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74.Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework.Application of computational methods to the design and characterisation of porous molecular materials.Seed-mediated growth of MOF-encapsulated Pd@Ag core-shell nanoparticles: toward advanced room temperature nanocatalystsSimulated evolution of fluorophores for light emitting diodes.QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields.Fluids in porous media. IV. Quench effect on chemical potential.Effect of chemical structure of S-nitrosothiols on nitric oxide release mediated by the copper sites of a metal organic framework based environment.Design of amine-functionalized metal-organic frameworks for CO2 separation: the more amine, the better?Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory.High-Throughput Computational Screening of the Metal Organic Framework Database for CH4/H2 Separations.Emerging crystalline porous materials as a multifunctional platform for electrochemical energy storage.Construction of noninterpenetrating and interpenetrating Co(ii) networks with halogenated carboxylate modulated by auxiliary N-donor co-ligands: structural diversity, electrochemical and photocatalytic properties.Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations.Encapsulation of Mono- or Bimetal Nanoparticles Inside Metal-Organic Frameworks via In situ Incorporation of Metal Precursors.Impact of mechanical deformation on guest diffusion in zeolitic imidazolate frameworks.Controlling the flexibility and single-crystal to single-crystal interpenetration reconstitution of metal-organic frameworks.Computational Screening of MOFs for Acetylene Separation.High hydroxide conductivity in a chemically stable crystalline metal-organic framework containing a water-hydroxide supramolecular chain.Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening.Luminescent Lanthanide MOFs: A Unique Platform for Chemical Sensing.Genetic engineering of inorganic functional modular materials.Encapsulating surface-clean metal nanoparticles inside metal–organic frameworks for enhanced catalysis using a novel γ-ray radiation approachCovalently Linked Organic NetworksWhat can molecular simulation do for global warming?Screening metal–organic frameworks for mixture separations in fixed-bed adsorbers using a combined selectivity/capacity metric
P2860
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P2860
High-throughput computational screening of metal-organic frameworks.
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
High-throughput computational screening of metal-organic frameworks.
@en
type
label
High-throughput computational screening of metal-organic frameworks.
@en
prefLabel
High-throughput computational screening of metal-organic frameworks.
@en
P356
P1476
High-throughput computational screening of metal-organic frameworks.
@en
P2093
Yamil J Colón
P304
P356
10.1039/C4CS00070F
P577
2014-08-01T00:00:00Z