311 citations · 661 across the 4 of their papers we have counts for
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cond-mat.mtrl-sci2019★ 183 cited
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…
cond-mat.mtrl-sci2019★ 52 cited
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…