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Porous graphene as the ultimate membrane for gas separation.
We investigate the permeability and selectivity of graphene sheets with designed subnanometer pores using first principles density functional theory calculations. We find high selectivity on theExpand
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Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI3
We have examined the crystallographic and magnetic properties of single crystals of CrI3, an easily cleavable, layered and insulating ferromagnet with a Curie temperature of 61 K. Our X-rayExpand
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Bacterial management strategies for stock enhancement of warmwater marine fish : A case study with common snook (Centropomus undecimalis)
Accurate decisions about microbial health of released fish require determination of normal and pathogenic flora for each species released. As a first step toward assessing juvenile health andExpand
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Van der Waals density functional: an appropriate exchange functional
In this paper, an exchange functional which is compatible with the non-local Rutgers-Chalmers correlation functional (vdW-DF) is presented. This functional, when employed with vdW-DF, demonstratesExpand
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Stacking interactions and the twist of DNA.
The importance of stacking interactions for the Twist and stability of DNA is investigated using the fully ab initio van der Waals density functional (vdW-DF). Our results highlight the role thatExpand
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Enhanced Bifunctional Oxygen Catalysis in Strained LaNiO3 Perovskites.
  • J. Petrie, V. Cooper, +4 authors H. Lee
  • Materials Science, Physics
  • Journal of the American Chemical Society
  • 11 February 2016
Strain is known to greatly influence low-temperature oxygen electrocatalysis on noble metal films, leading to significant enhancements in bifunctional activity essential for fuel cells and metal-airExpand
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van der Waals forces in density functional theory: a review of the vdW-DF method.
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 led to theExpand
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Relationship between local structure and phase transitions of a disordered solid solution
The Pb(Zr,Ti)O3 (PZT) disordered solid solution is widely used in piezoelectric applications owing to its excellent electromechanical properties. Six different structural phases have been observedExpand
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Recent Advances in Two-Dimensional Materials beyond Graphene.
The isolation of graphene in 2004 from graphite was a defining moment for the "birth" of a field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing number of papersExpand
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Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett.Expand
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