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  • 1
    Electronic Resource
    Electronic Resource
    Molecular wire conductance: Electrostatic potential spatial profile (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6834-6839 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have studied the effect of the electrostatic potential on the current across a one-dimensional tight-binding molecular wire by solving self-consistently the Poisson and Schrödinger equations. The results indicate that electrostatic effects on the current are very important in the nonlinear regime. They manifest themselves through a strong variation of the voltage drop in the interfacial region compared to the linear ramp expected in the absence of charge in the wire and also in the nature of the current–voltage characteristics. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481258
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  • 2
    Electronic Resource
    Electronic Resource
    Current-voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 7296-7305 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have studied the current vs voltage curves (I–V characteristics) of a mesoscopic device consisting of two electrodes and a molecular wire. The wire Hamiltonian includes both electronic tunneling and Coulomb repulsion within a Hubbard model that is treated at the Hartree–Fock level. The inclusion of electron repulsion is an extension of our previous work that only considered the case of noninteracting electrons. We have found several important features in the calculated characteristics of the wire. These include (1) a staircaselike structure that strongly resembles that associated with Coulomb blockade in heterostructures and quantum dots, but that in the case of the wire is associated with the discrete nature of the molecular resonances; (2) regions of negative differential resistance associated with increased localization of the molecular resonances. Our theoretical model includes a consistent treatment of the conduction in the linear and nonlinear regimes which remains valid even when the device is operated close to resonance. These results can be particularly relevant for a comparison with recent experiments on molecular wires. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471396
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  • 3
    Electronic Resource
    Electronic Resource
    Studies of surfactant/water systems near the critical micellar concentration using thermal lens spectroscopy (1998)
    Springer
    Microchimica acta 130 (1998), S. 105-110 
    Details
    ISSN: 1436-5073
    Keywords: thermal lens spectroscopy ; micellar solutions ; surfactant CMC
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A novel application of photothermal spectroscopy to the study of surfactant-water systems near the critical micellar concentration is reported. The thermal lens signal was induced by a slightly soluble dye and was measured with a dual-beam thermal lens spectrometer. For the two surfactants considered: nonyl phenol and Triton X-100, sharp variations of the thermal lens signal were observed at the critical micellar concentration (CMC), namely an increase for nonyl phenol and a decrease for triton X-100. These effects are arguably related to micelle formation. Our work serves as an initial assessment of the potential of the technique for the study of disperse systems of a higher complexity or dark systems where conventional techniques are impossible to apply.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01254598
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  • 4
    Electronic Resource
    Electronic Resource
    Adiabatic coordinate separation and large N-dimensional limit in two-electron ions (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 897-908 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 1/N expansion is used to generate semiclassical effective potentials for two-electron ions. These potentials can be considered an improvement over the conventional ones computed by Lin and Fano for the full two-electron coulomb potential insofar as they incorporate some of the quantum mechanical effects. No falling into the nucleus is allowed. Furthermore, the minima of these effective potentials are in surprising agreement with those computed by Fano, Macek, and Lin. This would indicate that the collective variable R, associated with N = 6, leads to a much smaller expansion parameter N, making the adiabatic separation more justified. The role and significance of these broken symmetry solutions with geometric localization are discussed as well as generalizations. The procedure is semiclassical in the sense that the kinetic energy becomes negligible by having a large effective mass.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290427
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  • 5
    Electronic Resource
    Electronic Resource
    Virial fragments and the Hohenberg-Kohn functional (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 927-935 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Starting from the Hohenberg-Kohn functional we show that when the energy density is given as a function of ρ and ∇ρ, i.e., ξ = ξ(ρ, ∇ρ), the condition ∇ρ · n = 0 (which was found by Bader et al. to define virial fragments), appears as a natural boundary condition for the variation of this functional. We also show that when the energy density includes second order derivatives (∇2ρ) this condition is necessary but not sufficient to guarantee the vanishing of the variation. The implications of these results are discussed in the context of a density functional theory for virial fragments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210518
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  • 6
    Electronic Resource
    Electronic Resource
    Semi-Empirical methods of quantum chemistry. By Joanna Sadlej (1979), translated by Ian L. Cooper, Uppsala: Ellis Horwood Limited, 1985. (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 437-437 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300310
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  • 7
    Electronic Resource
    Electronic Resource
    Formulation of N- and v-representable density functional theory. IV. Non-Born-Oppenheimer approach (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 589-604 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Local-scaling transformations are employed in order to formulate a desity functional theory where both electrons and nuclei are treated quantum mechanically. Because of the properties of these transformations, the ensuing version of density functional theory is N- and v- representable. In particular, we study the effect of these transformations on both densities and generating wave functions, and as a result, a functional for the energy expressed in terms of the electronic and nuclear densities is constructed. Plausible physical approximations for simplifying this electronic-nuclear functional are considered, and upon variation of the fuctional with respect to the electronic and nuclear densities, a system of coupled Euler-Lagrange equations is obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400503
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