7.7k citations · 13.8k across the 37 of their papers we have counts for
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van der Waals forces in density functional theory: The vdW-DF method
Kristian Berland, Valentino R. Cooper, Kyuho Lee +4
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that l…
Structural band-gap tuning in g-CN
Sebastian Zuluaga, Li-Hong Liu, Natis Shafiq +4
g-CN is a promising material for hydrogen production from water via photo-catalysis, if we can tune its band gap to desirable levels. Using a combined experimental and ab i…
Water Reaction Mechanism in Metal Organic Frameworks with Coordinatively Unsaturated Metal Ions: MOF-74
Kui Tan, Sebastian Zuluaga, Qihan Gong +5
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et…
Tuning the hydrogen desorption of Mg(BH) through Zn alloying
D. Harrison, T. Thonhauser
We study the effect of Zn alloying on the hydrogen desorption properties of Mg(BH) using simulations. In particular, we investigate formation/reaction ent…
Structural, elastic, thermal, and electronic response of small-molecule-loaded metal organic framework materials
Pieremanuele Canepa, Kui Tan, Yingjie Du +3
We combine infrared spectroscopy, nano-indentation measurements, and \emph{ab initio} simulations to study the evolution of structural, elastic, thermal, and electronic responses o…
Study of van der Waals bonding and interactions in metal organic framework materials
Sebastian Zuluaga, Pieremanuele Canepa, Kui Tan +2
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestrati…