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Chemistry - A European Journal

Volumn 18, Issue 39, 2012, Pages 12260-12266

On the mechanism behind the instability of isoreticular metal-organic frameworks (IRMOFs) in humid environments

(5) Bellarosa, Luca a Castillo, Juan Manuel b Vlugt, Thijs c Calero, Sofía b López, Núria a

a INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ (Spain)

b UNIVERSIDAD PABLO DE OLAVIDE (Spain)

c DELFT UNIVERSITY OF TECHNOLOGY (Netherlands)

Author keywords

metal organic frameworks; molecular dynamics; Monte Carlo simulations; multiscale modeling; water chemistry

Indexed keywords

ATOMISTIC MECHANISM; BORN-OPPENHEIMER MOLECULAR DYNAMICS; COORDINATION SPHERE; HUMID ENVIRONMENT; ISORETICULAR METAL-ORGANIC FRAMEWORKS; LOW WATER-CONTENT; METAL ORGANIC FRAMEWORK; MONTE CARLO SIMULATION; MULTI-SCALE MODELING; MULTISCALE SCHEMES; ORGANIC LINKERS; ROOM TEMPERATURE; TEREPHTHALIC ACIDS; WATER CHEMISTRY;

DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; ZINC;

MONTE CARLO METHODS;

EID: 84866363548 PISSN: 09476539 EISSN: 15213765 Source Type: Journal
DOI: 10.1002/chem.201201212 Document Type: Article

Times cited : (68)

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