Results 271 to 280 of about 13,953,648 (316)
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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.
, Ching, , Harmon
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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.
, Ching, , Harmon
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Physical Review B, 1991
The electronic structure of MnO has been investigated using high-energy (x-ray photoelectron and bremsstrahlung-isochromat) spectroscopies. An experimental gap of 3.9 eV is found. By comparing the experimental results to a configuration-interaction cluster model, values for the different parameters in a model Hamiltonian are found [U=8.5 eV, DELTA = 8 ...
van Elp, J +4 more
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The electronic structure of MnO has been investigated using high-energy (x-ray photoelectron and bremsstrahlung-isochromat) spectroscopies. An experimental gap of 3.9 eV is found. By comparing the experimental results to a configuration-interaction cluster model, values for the different parameters in a model Hamiltonian are found [U=8.5 eV, DELTA = 8 ...
van Elp, J +4 more
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Electronic structure of schwarzite
Physical Review B, 1992We examine the electronic structure and total energies of schwarzites (negative-curvature analogs of the fullerenes). These structures have curvature induced via the presence of seven- or eight-membered rings. Ab initio dynamical relaxations reveal that these structures are closer in energy to graphite than are the fullerenes.
, Phillips +4 more
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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 ...
Miguel, Fuentes-Cabrera +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 ...
Miguel, Fuentes-Cabrera +3 more
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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, Qi, Liu, Yitzhak, Tor
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Reports on Progress in Physics, 1982
The theory of the electronic structure of clean metal and semiconductor surfaces is reviewed, starting from an effective one-electron Schrodinger equation. Methods for solving the Schrodinger equation at surfaces are briefly described, and the effects of the surface on the electronic wavefunctions are discussed using simple models.
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The theory of the electronic structure of clean metal and semiconductor surfaces is reviewed, starting from an effective one-electron Schrodinger equation. Methods for solving the Schrodinger equation at surfaces are briefly described, and the effects of the surface on the electronic wavefunctions are discussed using simple models.
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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
, 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
, Lui +4 more
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Electrons in Disordered Structures
Advances in Physics, 1967(1967). Electrons in disordered structures. Advances in Physics: Vol. 16, No. 61, pp. 49-144.
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Electronic structure of coumarins
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2002The electronic structure of coumarin derivatives has been investigated by a combination of UV photoelectron spectra (UPS), semi-empirical MO calculations and comparison with the spectra of related coumarins. The influence of substituents on the S0 and S1 electronic states energies is discussed.
Kovač, B., Novak, I.
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Physical Review B, 1986
A comparison of photoemission and inverse photoemission results on NiO and NiS shows that the optical gap in NiO can consistently be interpreted as a p\ensuremath{\rightarrow}d transition.
, Hüfner, , Riesterer
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A comparison of photoemission and inverse photoemission results on NiO and NiS shows that the optical gap in NiO can consistently be interpreted as a p\ensuremath{\rightarrow}d transition.
, Hüfner, , Riesterer
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