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Structural complexity in metal-organic frameworks: simultaneous modification of open metal sites and hierarchical porosity by systematic doping with defective linkers.
Fang Z, Dürholt JP, Kauer M, Zhang W, Lochenie C, Jee B, Albada B, Metzler-Nolte N, Pöppl A, Weber B, Muhler M, Wang Y, Schmid R, Fischer RA. Fang Z, et al. Among authors: schmid r. J Am Chem Soc. 2014 Jul 9;136(27):9627-36. doi: 10.1021/ja503218j. Epub 2014 Jun 25. J Am Chem Soc. 2014. PMID: 24915512
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 …
A Consistent Force Field for the Carboxylate Group.
Tafipolsky M, Schmid R. Tafipolsky M, et al. Among authors: schmid r. J Chem Theory Comput. 2009 Oct 13;5(10):2822-34. doi: 10.1021/ct900304q. J Chem Theory Comput. 2009. PMID: 26631794
2,412 results