Using molecular simulation to characterise metal-organic frameworks for adsorption applications.
about
Large-scale screening of hypothetical metal-organic frameworks.The Eighth Industrial Fluids Properties Simulation ChallengeFrom molecules to materials: molecular paddle-wheel synthons of macromolecules, cage compounds and metal-organic frameworks.Mesoporous metal-organic framework materials.Exploiting Large-Pore Metal-Organic Frameworks for Separations through Entropic Molecular Mechanisms.Porous materials. Function-led design of new porous materials.Metal-organic and covalent organic frameworks as single-site catalysts.Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents.Application of computational methods to the design and characterisation of porous molecular materials.Correlation of Gas Permeability in a Metal-Organic Framework MIL-101(Cr)-Polysulfone Mixed-Matrix Membrane with Free Volume Measurements by Positron Annihilation Lifetime Spectroscopy (PALS).Coarse graining of force fields for metal-organic frameworks.A combined theoretical and experimental study for silver electroplating.Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal.Metal-organic frameworks for H2 and CH4 storage: insights on the pore geometry-sorption energetics relationship.Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF.An adaptable peptide-based porous material.Lithium-functionalized metal-organic frameworks that show >10 wt% H2 uptake at ambient temperature.Noria: A Highly Xe-Selective Nanoporous Organic Solid.Programming MIL-101Cr for selective and enhanced CO2 adsorption at low pressure by postsynthetic amine functionalization.Screening metal-organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology.A novel route for preparing highly proton conductive membrane materials with metal-organic frameworks.Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields.Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.The effects of framework dynamics on the behavior of water adsorbed in the [Zn(l-L)(Cl)] and Co-MOF-74 metal-organic frameworks.Exploring mechanochemistry to turn organic bio-relevant molecules into metal-organic frameworks: a short review.Novel characterization of the adsorption sites in large pore metal-organic frameworks: combination of X-ray powder diffraction and thermal desorption spectroscopy.Enhancing Van der Waals Interactions of Functionalized UiO-66 with Non-polar Adsorbates: The Unique Effect of para Hydroxyl Groups.New lanthanide(iii) coordination polymers: synthesis, structural features, and catalytic activity in CO2 fixation.Crystalline capsules: metal-organic frameworks locked by size-matching ligand bolts.Multiscale Computational Study on the Adsorption and Separation of CO2 /CH4 and CO2 /H2 on Li+ -Doped Mixed-Ligand Metal-Organic Framework Zn2 (NDC)2 (diPyNI).Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.In silico screening of metal-organic frameworks in separation applications.Aminopyridine derivatives controlled the assembly and various properties of Cu-BTC metal-organic frameworks.Experimental and theoretical investigations on the MMOF selectivity for CO2 vs. N2 in flue gas mixtures.Study of the Discrepancies between Crystallographic Porosity and Guest Access into Cadmium-Imidazolate Frameworks and Tunable Luminescence Properties by Incorporation of Lanthanides.Applications of a general random-walk theory for confined diffusion.Metal–organic frameworks as platforms for clean energyTowards imaging electron density inside metal–organic framework structuresAn atomistic model of a disordered nanoporous solid: Interplay between Monte Carlo simulations and gas adsorption experimentsComputational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases
P2860
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P2860
Using molecular simulation to characterise metal-organic frameworks for adsorption applications.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 11 February 2009
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Using molecular simulation to ...... s for adsorption applications.
@en
Using molecular simulation to ...... s for adsorption applications.
@nl
type
label
Using molecular simulation to ...... s for adsorption applications.
@en
Using molecular simulation to ...... s for adsorption applications.
@nl
prefLabel
Using molecular simulation to ...... s for adsorption applications.
@en
Using molecular simulation to ...... s for adsorption applications.
@nl
P356
P1476
Using molecular simulation to ...... ks for adsorption applications
@en
P2093
Youn-Sang Bae
P304
P356
10.1039/B803498M
P577
2009-02-11T00:00:00Z