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Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring

Torrisi, A; Mellot-Draznieks, C; Bell, RG; (2009) Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring. JOURNAL OF CHEMICAL PHYSICS , 130 (19) 10.1063/1.3120909.

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Type: Article
Title: Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring
DOI: 10.1063/1.3120909
Keywords: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, PHYSICS, ATOMIC, MOLECULAR & CHEMICAL, ab initio calculations, adsorption, carbon compounds, density functional theory, halogens, hydrogen bonds, intermolecular forces, organic compounds, BRONSTED ACIDIC ZEOLITES, HYDROGEN-BONDED SYSTEMS, VAN-DER-WAALS, CRYSTAL-STRUCTURES, BASIS-SETS, NONCOVALENT INTERACTIONS, THERMOCHEMICAL KINETICS, MOLECULAR SIMULATION, DENSITY FUNCTIONALS, SORPTION PROPERTIES
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
URI: http://discovery.ucl.ac.uk/id/eprint/131539
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