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The New England Journal of Medicine, ISSN 0028-4793, 04/2017, Volume 376, Issue 16, pp. 1527 - 1539
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2008, Volume 77, Issue 23
The adsorption of 12 different metal adatoms on graphene is studied using first-principles density-functional theory with the generalized gradient... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | SUBMONOLAYER POTASSIUM | CARBON NANOTUBE BUNDLES | TOTAL-ENERGY CALCULATIONS | POTASSIUM-ADSORPTION | GRAPHITE SURFACE | 1ST PRINCIPLES | FIELD-EFFECT TRANSISTORS | ELECTRONIC-STRUCTURE
Journal Article
Physical Review Letters, ISSN 0031-9007, 2006, Volume 97, Issue 21, p. 216405
The electronic structure of benzene on graphite (0001) is computed using the GW approximation for the electron self-energy. The benzene quasiparticle energy... 
TRANSPORT | BENZENE | FILMS | PHYSICS, MULTIDISCIPLINARY | JUNCTIONS | GRAPHITE | AFFINITIES | SURFACES
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2006, Volume 74, Issue 9
Journal Article
Nano Letters, ISSN 1530-6984, 05/2011, Volume 11, Issue 5, pp. 1988 - 1992
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 01/2005, Volume 71, Issue 1
Phys. Rev. B 71, 014113 (2005) The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory... 
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2013, Volume 135, Issue 48, pp. 18183 - 18190
We explore the local electronic signatures of molecular adsorption at coordinatively unsaturated binding sites in the metal–organic framework Mg-MOF-74 using... 
MAGNESIUM | CELLS | CARBON-DIOXIDE CAPTURE | ALKALI-HALIDES | SITES | GAS | DIFFRACTION | ABSORPTION-SPECTRA | CO2 ADSORPTION | NEAR-EDGE STRUCTURE | CHEMISTRY, MULTIDISCIPLINARY | Material chemistry | Chemical Sciences
Journal Article
Nature Nanotechnology, ISSN 1748-3387, 04/2009, Volume 4, Issue 4, pp. 230 - 234
Journal Article
Journal Article
Nano Letters, ISSN 1530-6984, 11/2009, Volume 9, Issue 11, pp. 3949 - 3953
Using a scattering-state approach incorporating self-energy corrections to the junction level alignment, the conductance G of oligophenyldiamine−Au junctions... 
WIRES | MATERIALS SCIENCE, MULTIDISCIPLINARY | RESISTANCE | NANOSCIENCE & NANOTECHNOLOGY | CHAINS | CHEMISTRY, MULTIDISCIPLINARY | ELECTRON-TRANSPORT | OLIGOMERS
Journal Article
Applied Physics Letters, ISSN 0003-6951, 03/2003, Volume 82, Issue 10, pp. 1586 - 1588
The spontaneous polarization of epitaxial BaTiO3/SrTiO3 superlattices is studied as a function of composition using first-principles density-functional theory... 
AUGMENTED-WAVE METHOD | PHYSICS, APPLIED | SRTIO3 | PRINCIPLES
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 01/2005, Volume 71, Issue 2
Journal Article
Nano Letters, ISSN 1530-6984, 06/2009, Volume 9, Issue 6, pp. 2418 - 2422
Axial charge separation in small diameter, partially strained silicon nanowires is predicted from ab initio calculations with electrons and holes located in... 
NANOSCIENCE & NANOTECHNOLOGY | COST | SOLAR-CELLS | CHEMISTRY, MULTIDISCIPLINARY | MATERIALS SCIENCE, MULTIDISCIPLINARY
Journal Article
Physical Review Letters, ISSN 0031-9007, 07/2008, Volume 101, Issue 2, p. 026804
A new approach based on density functional theory and the Anderson impurity model is developed to calculate charging energies and quasiparticle energy gaps of... 
Journal Article
Nano Letters, ISSN 1530-6984, 09/2008, Volume 8, Issue 9, pp. 2900 - 2905
Negative differential resistance (NDR) was recently observed in carbon nanotube junctions just before breaking and hypothesized to arise from the formation of... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | CONDUCTANCE QUANTIZATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | POINT CONTACTS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article