471 citations · 1k across the 5 of their papers we have counts for
5 papers
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…
Diffusion of Small Molecules in Metal Organic Framework Materials
Pieremanuele Canepa, Nour Nijem, Yves J. Chabal +1
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H, CO, and HO in the metal organic framework MOF-74-Mg. Our s…
Tuning the Gate Opening Pressure of Metal Organic Frameworks (MOFs) for the Selective Separation of Hydro-carbons
Nour Nijem, Haohan Wu, Pieremanuele Canepa +5
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, i…
Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration
Kui Tan, Nour Nijem, Pieremanuele Canepa +4
Instability of most prototypical metal organic frameworks (MOFs) in the presence of moisture is always a limita- tion for industrial scale development. In this work, we examine the…