Influence of flexible side-chains on the breathing phase transition of pillared layer MOFs: a force field investigation.
Keupp J , Dürholt JP , Schmid R .
Keupp J , et al. Among authors: schmid r.
Faraday Discuss. 2021 Feb 1;225:324-340. doi: 10.1039/d0fd00017e. Epub 2020 Oct 27.
Faraday Discuss. 2021.
PMID: 33107528
We studied this behavior, which is not yet fully understood, using an accurate first principles parameterized force field (MOF-FF) for larger nanocrystallites on the example of Zn(2)(bdc)(2)(dabco) [bdc: benzenedicarboxylate, dabco: (1,4-diazabicyclo[2.2.2]octane)], and found cle …
We studied this behavior, which is not yet fully understood, using an accurate first principles parameterized force field (MOF-FF) for large …