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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…
A theoretical study of the hydrogen-storage potential of (H_2)_4CH_4 in metal organic framework materials and carbon nanotubes
Q. Li, T. Thonhauser
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular h…
Molecular Biology at the Quantum Level: Can Modern Density Functional Theory Forge the Path?
Brian Kolb, T. Thonhauser
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey…