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- The University of Texas at DallasUS9 papers
- Rutgers, The State University of New JerseyUS8 papers
- Universitat de ValènciaES6 papers
- Centre National de la Recherche ScientifiqueFR4 papers
- University of BolognaIT4 papers
- University of OxfordGB4 papers
- University of WashingtonUS4 papers
- Winston-Salem/Forsyth County SchoolsUS4 papers
- Goethe University FrankfurtDE3 papers
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8 papers · 2 filters
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…
Positional disorder in ammonia borane at ambient conditions
E. Welchman, P. Giannozzi, T. Thonhauser
We solve a long-standing experimental discrepancy of NHBH, which---as a molecule---has a threefold rotational axis, but in its crystallized form at room temperature shows a…