title: Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations.
abstract: Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal-Organic Frameworks (MOFs), CAU-13 and NOTT-300. Both materials have a wine rack topology similar to that of MIL-53(Al), the archetypal breathing MOF, yet their flexibility has not been demonstrated so far.
authors.affiliation: Institut de Recherche de Chimie Paris, CNRS - Chimie ParisTech, 11 rue Pierre et Marie Curie, 75005 Paris, France. fx.coudert@chimie-paristech.fr.
authors.forename: Aurélie U
authors.initials: AU
authors.lastname: Ortiz
authors.forename: Anne
authors.initials: A
authors.lastname: Boutin
authors.forename: François-Xavier
authors.initials: FX
authors.lastname: Coudert