Results 341 to 350 of about 16,813,404 (391)
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On the Electronic Structure of Ethidium
Chemistry – A European Journal, 2004AbstractThe electronic structure of the common intercalating agent ethidium bromide (3,8‐diamino‐5‐ethyl‐6‐phenylphenanthridinium bromide) is dominated by an interplay of electron donating and withdrawing effects mediated by its nitrogen atoms. X‐ray crystallography, UV/Vis and IR absorption, fluorescence emission, and NMR spectroscopy are used to ...
Nathan W. Luedtke, Yitzhak Tor, Qi Liu
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Electronic structure of the parent compound of superconducting infinite-layer nickelates
Nature Materials, 2019The search continues for nickel oxide-based materials with electronic properties similar to cuprate high-temperature superconductors 1 – 10 . The recent discovery of superconductivity in the doped infinite-layer nickelate NdNiO 2 (refs.
M. Hepting +26 more
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Journal of Molecular Structure: THEOCHEM, 2008
Non-orthogonal single- and multi-configuration ab initio calculations have been carried out on ground-state Li-3 in its minimum-energy C-2v geometry. Their results have been compared with published work and with those of SCF, frozen-core SDCI and full-valence Cl calculations.
Penotti, Fabio E
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Non-orthogonal single- and multi-configuration ab initio calculations have been carried out on ground-state Li-3 in its minimum-energy C-2v geometry. Their results have been compared with published work and with those of SCF, frozen-core SDCI and full-valence Cl calculations.
Penotti, Fabio E
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1996
The property which distinguishes semiconductors from other materials concerns the behavior of their electrons, in particular the existence of gaps in their electronic excitation spectra. The microscopic behavior of electrons in a solid is most conveniently specified in terms of the electronic band structure.
Peter Y. Yu, Manuel Cardona
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The property which distinguishes semiconductors from other materials concerns the behavior of their electrons, in particular the existence of gaps in their electronic excitation spectra. The microscopic behavior of electrons in a solid is most conveniently specified in terms of the electronic band structure.
Peter Y. Yu, Manuel Cardona
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Physical Review B, 1990
Large single crystals of cubic and stoichiometric YbN have been grown. On these crystals we measured the optical reflectivity for photon energies between 1 meV and 12 eV, also at helium temperatures, and performed a Kramers-Kronig analysis to obtain the optical constants.
P. Wachter +2 more
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Large single crystals of cubic and stoichiometric YbN have been grown. On these crystals we measured the optical reflectivity for photon energies between 1 meV and 12 eV, also at helium temperatures, and performed a Kramers-Kronig analysis to obtain the optical constants.
P. Wachter +2 more
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Physical Review B, 1986
The self-consistent electronic structure of AlN has been calculated using a first-principles linear-combination-of-atomic-orbitals method. Theoretical values for the lattice constant, internal parameter, bulk modulus, and cohesive energy were determined as well as the pressure-dependent frequency of the A/sub 1/ TO phonon.
B. N. Harmon, Wai-Yim Ching
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The self-consistent electronic structure of AlN has been calculated using a first-principles linear-combination-of-atomic-orbitals method. Theoretical values for the lattice constant, internal parameter, bulk modulus, and cohesive energy were determined as well as the pressure-dependent frequency of the A/sub 1/ TO phonon.
B. N. Harmon, Wai-Yim Ching
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Physical Review B, 1990
The valence-band structure of nickel aluminum was measured by use of angle-resolved photoemission with synchrotron radiation and calculated using the local-density approximation. The overall agreement between theory and experiment is remarkably good---much better than for pure nickel. This means that the self-energy'' corrections are significantly less
S.-C. Lui +4 more
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The valence-band structure of nickel aluminum was measured by use of angle-resolved photoemission with synchrotron radiation and calculated using the local-density approximation. The overall agreement between theory and experiment is remarkably good---much better than for pure nickel. This means that the self-energy'' corrections are significantly less
S.-C. Lui +4 more
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Lead‐Free Highly Efficient Blue‐Emitting Cs3Cu2I5 with 0D Electronic Structure
Advances in Materials, 2018Halide perovskites, including CsPbX3 (X = Cl, Br, I), have gained much attention in the field of optoelectronics. However, the toxicity of Pb and the low photoluminescence quantum yield (PLQY) of these perovskites hamper their use.
Taehwan Jun +6 more
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International Journal of Quantum Chemistry, 1983
AbstractGeneralized nonlinear complex Maxwell equations, based on the hypothesis of a material carrier of the field, are proposed here. They give a nondivergent solution for the fields E,H, in the case of a toroidal electron model.
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AbstractGeneralized nonlinear complex Maxwell equations, based on the hypothesis of a material carrier of the field, are proposed here. They give a nondivergent solution for the fields E,H, in the case of a toroidal electron model.
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The Journal of Physical Chemistry B, 2007
xDNA is an artificial duplex made of natural and benzo-homologated bases. The latter can be seen as a fusion between benzene and a natural base. We have used two different ab initio techniques, one based on B3LYP and a Gaussian expansion of the wave functions, and the other on GGA and plane-waves, to investigate the electronic properties of an xDNA ...
Xiongce Zhao +3 more
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xDNA is an artificial duplex made of natural and benzo-homologated bases. The latter can be seen as a fusion between benzene and a natural base. We have used two different ab initio techniques, one based on B3LYP and a Gaussian expansion of the wave functions, and the other on GGA and plane-waves, to investigate the electronic properties of an xDNA ...
Xiongce Zhao +3 more
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