338 citations · 1.5k across the 15 of their papers we have counts for
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cond-mat.mtrl-sci2014★ 115 cited
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…
cond-mat.mtrl-sci2014★ 28 cited
Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
Volker Haigis, Yacine Belkhodja, François-Xavier Coudert +2
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework re…