311 citations · 661 across the 4 of their papers we have counts for
4 papers
What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption
Aurélie U. Ortiz, Alexy P. Freitas, Anne Boutin +2
We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect t…
Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations
Aurélie U. Ortiz, Anne Boutin, François-Xavier Coudert
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…
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
Lila Bouëssel du Bourg, Aurélie U. Ortiz, Anne Boutin +1
Theoretical studies on the experimental feasibility of hypothetical Zeolitic Imidazolate Frameworks (ZIF) have focused so far on relative energy of various polymorphs, by energy mi…
Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?
Aurélie U. Ortiz, Anne Boutin, Alain H. Fuchs +1
We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and the square and lozenge structures of DMOF…