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- The University of Texas at DallasUS9 papers
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14 papers · 1 filter
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…
Gravitational perturbations of the Kerr geometry: High-accuracy study
Gregory B. Cook, Maxim Zalutskiy
We present results from a new code for computing gravitational perturbations of the Kerr geometry. This new code carefully maintains high precision to allow us to obtain high-accur…
Applications of Quotient Posets
Joshua Hallam
In this paper we consider the characteristic polynomial of not necessarily ranked posets. We do so by allowing the rank to be an arbitrary function from the poset to the nonnegativ…
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…