2.8k citations · 3k across the 6 of their papers we have counts for
3 papers · 1 filter
Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate
Qi Li, Brian Kolb, Guillermo Roman-Perez +5
We present ab initio results at the density functional theory level for the energetics and kinetics of H_2 and CH_4 in the SI clathrate hydrate. Our results complement a recent art…
A Higher-Accuracy van der Waals Density Functional
Kyuho Lee, Éamonn D. Murray, Lingzhu Kong +2
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange func…
Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material
Lingzhu Kong, Valentino R. Cooper, Nour Nijem +4
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempi…