471 citations · 3.4k across the 39 of their papers we have counts for
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Mechanism of preferential adsorption of SO into two microporous paddle wheel frameworks M(bdc)(ted)0.5
Kui Tan, Pieremanuele Canepa, Qihan Gong +7
The selective adsorption of a corrosive gas, SO, into two microporous pillared paddle-wheel frameworks M(bdc)(ted)0.5 [M = Ni, Zn; bdc = 1,4-benzenedicarboxylate; ted = triethy…
High-throughput screening of small-molecule adsorption in MOF
Pieremanuele Canepa, Calvin A. Arter, Eliot M. Conwill +4
Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO…
NMR study of small molecule adsorption in MOF-74-Mg
M. G. Lopez, Pieremanuele Canepa, T. Thonhauser
We calculate the carbon nuclear magnetic resonance (NMR) shielding for CO_2 and the hydrogen shieldings for both H_2 and H_2O inside the metal organic framework MOF-74-Mg. Our ab i…
When metal organic frameworks turn into linear magnets
Pieremanuele Canepa, Yves J. Chabal, T. Thonhauser
We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF…