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  • AIP Publishing  (416)
  • 1
    Online-Ressource
    Online-Ressource
    Consideration of lattice translations in computer studies of grain-boundary coincidence
    AIP Publishing ; 1973
    In:  Journal of Applied Physics Vol. 44, No. 10 ( 1973-10-01), p. 4468-4472
    Details
    In: Journal of Applied Physics, AIP Publishing, Vol. 44, No. 10 ( 1973-10-01), p. 4468-4472
    Kurzfassung: The proposal that boundaries between crystals related by a high-density coincidence misorientation will not contain shared atom sites is examined. The rigid lattice translations which reputedly destroy boundary coincidence in computer-simulated minimum-energy grain-boundary configurations are compared with the set of special displacements which conserve the pattern of coincidence sites. The lattice of all such displacements has been termed the ``DSC lattice''. It is shown that most of the computed translations cited as evidence in support of the proposal are very nearly DSC lattice vectors, and hence shared atoms are still present in the boundaries, in most cases, after the translations. Therefore, little justification for discarding the concept of atom sharing in grain-boundary structures is provided by the computer calculations performed thus far. The importance of considering the properties of the DSC lattice in computer modeling of coincidence boundaries, both in setting up the computer program and in evaluating its results, is clearly indicated.
    Materialart: Online-Ressource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.1661983
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 1973
    ZDB Id: 220641-9
    ZDB Id: 3112-4
    ZDB Id: 1476463-5
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Online-Ressource
    Open Access Wunsch
    Verfügbarkeit (elektronisch / print)
    BTU Cottbus
    Wissenschaftspark Albert Einstein
    TH Wildau
  • 2
    Online-Ressource
    Online-Ressource
    Calculation of the polarizability and hyperpolarizability tensors, at imaginary frequency, for H, He, and H2 and the dispersion polarizability coefficients for interactions between them
    AIP Publishing ; 1992
    In:  The Journal of Chemical Physics Vol. 97, No. 5 ( 1992-09-01), p. 3375-3381
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 97, No. 5 ( 1992-09-01), p. 3375-3381
    Kurzfassung: Accurate calculations of the polarizability and hyperpolarizability tensors at imaginary frequency, α(−iω;iω) and γ(−iω;iω,0,0), for H, He, and H2 are reported for a range of frequencies (ω) useful for Gauss–Legendre quadrature. They have been used to evaluate the dispersion polarizability coefficients which govern the nonclassical contribution to the change in electronic polarizability due to long-range interactions between the aforementioned species. Previously, these coefficients have only been found by more approximate methods. The basis of the calculations of α(−iω;iω) and γ(−iω;iω,0,0) was the sum-over-states method and, for He and H2, electron correlation was explicitly taken into account. With respect to γ(−iω;iω,0,0), we believe these to be the first calculations of any kind.  
    Materialart: Online-Ressource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.462974
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 1992
    ZDB Id: 3113-6
    ZDB Id: 1473050-9
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Online-Ressource
    Open Access Wunsch
    Verfügbarkeit (elektronisch / print)
    BTU Cottbus
    Wissenschaftspark Albert Einstein
    TH Wildau
  • 3
    Online-Ressource
    Online-Ressource
    Erratum: Improved dynamic hyperpolarizabilities and field-gradient polarizabilities for helium [J. Chem. Phys. 91 , 3549 (1989)]
    AIP Publishing ; 1995
    In:  The Journal of Chemical Physics Vol. 103, No. 13 ( 1995-10-01), p. 5868-5868
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 103, No. 13 ( 1995-10-01), p. 5868-5868
    Materialart: Online-Ressource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.470737
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 1995
    ZDB Id: 3113-6
    ZDB Id: 1473050-9
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Online-Ressource
    Open Access Wunsch
    Verfügbarkeit (elektronisch / print)
    BTU Cottbus
    Wissenschaftspark Albert Einstein
    TH Wildau
  • 4
    Online-Ressource
    Online-Ressource
    Calculations of magnetic properties. II. Electron-correlated nuclear shielding constants for nine small molecules
    AIP Publishing ; 1993
    In:  The Journal of Chemical Physics Vol. 98, No. 10 ( 1993-05-15), p. 8057-8064
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 98, No. 10 ( 1993-05-15), p. 8057-8064
    Kurzfassung: Calculations of the nuclear magnetic shielding constants at the self-consistent-field (SCF) and second-order Mo/ller–Plesset (MP2) levels of theory are reported for H2, N2, F2, HF, CO, HCN, HNC, H2O, and NH3. The reliability of the calculations is verified by the high degree of satisfaction of the appropriate sum rule. The second-order correlation corrections to the shielding constants are found to be particularly important for the multiply bonded atoms in molecules such as N2, CO, HCN, and HNC. Vibrational corrections to the shielding constants for the diatomic molecules are shown to be significant.
    Materialart: Online-Ressource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.464561
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 1993
    ZDB Id: 3113-6
    ZDB Id: 1473050-9
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Online-Ressource
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    Verfügbarkeit (elektronisch / print)
    BTU Cottbus
    Wissenschaftspark Albert Einstein
    TH Wildau
  • 5
    Online-Ressource
    Online-Ressource
    Structure factor for hard hyperspheres in higher dimensions
    AIP Publishing ; 2007
    In:  The Journal of Chemical Physics Vol. 126, No. 22 ( 2007-06-14)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 126, No. 22 ( 2007-06-14)
    Kurzfassung: The structure factor for hard hyperspheres in two to eight dimensions is computed by Fourier transforming the pair correlation function obtained by computer simulation at a variety of densities. The resulting structure factors are compared to the known Percus-Yevick equations for odd dimensions and to the model proposed by Leutheusser [J. Chem. Phys. 84, 1050 (1986)] and Rosenfeld [J. Chem. Phys. 87, 4865 (1987)] in even dimensions. It is found that there is fine agreement among all these approaches at low to moderate densities but that the accuracy of the analytical models breaks down as the freezing transition is approached. The structure factor gives another insight into the decrease in the ordering of the hyperspheres as the dimension is increased.
    Materialart: Online-Ressource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.2743031
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 2007
    ZDB Id: 3113-6
    ZDB Id: 1473050-9
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Online-Ressource
    Open Access Wunsch
    Verfügbarkeit (elektronisch / print)
    BTU Cottbus
    Wissenschaftspark Albert Einstein
    TH Wildau
  • 6
    Online-Ressource
    Online-Ressource
    The role of point defects in the physical properties of nonstoichiometric ceria
    AIP Publishing ; 2007
    In:  Journal of Applied Physics Vol. 101, No. 4 ( 2007-02-15)
    Details
    In: Journal of Applied Physics, AIP Publishing, Vol. 101, No. 4 ( 2007-02-15)
    Kurzfassung: Explicit, analytical expressions have been derived for the dependence of electrical conductivity, chemical expansion, and elastic modulus on point defect concentration and oxygen partial pressure using a consistent approach. In developing the model, expressions were first derived for the functional dependence of defect concentration on the oxygen partial pressure for fluorite oxides. Expressions for the chemical expansion, elastic modulus, and electrical conductivity as functions of defect concentration are then derived and verified with experimental data for ceria (CeO2−δ) with consistently good fits. The same values for the material constants were used in all of the fits, further validating our approach.
    Materialart: Online-Ressource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.2559601
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 2007
    ZDB Id: 220641-9
    ZDB Id: 3112-4
    ZDB Id: 1476463-5
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Online-Ressource
    Open Access Wunsch
    Verfügbarkeit (elektronisch / print)
    BTU Cottbus
    Wissenschaftspark Albert Einstein
    TH Wildau
  • 7
    Online-Ressource
    Online-Ressource
    Monte Carlo study of four dimensional binary hard hypersphere mixtures
    AIP Publishing ; 2012
    In:  The Journal of Chemical Physics Vol. 136, No. 1 ( 2012-01-07)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 136, No. 1 ( 2012-01-07)
    Kurzfassung: A multithreaded Monte Carlo code was used to study the properties of binary mixtures of hard hyperspheres in four dimensions. The ratios of the diameters of the hyperspheres examined were 0.4, 0.5, 0.6, and 0.8. Many total densities of the binary mixtures were investigated. The pair correlation functions and the equations of state were determined and compared with other simulation results and theoretical predictions. At lower diameter ratios the pair correlation functions of the mixture agree with the pair correlation function of a one component fluid at an appropriately scaled density. The theoretical results for the equation of state compare well to the Monte Carlo calculations for all but the highest densities studied.
    Materialart: Online-Ressource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.3671651
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 2012
    ZDB Id: 3113-6
    ZDB Id: 1473050-9
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    BTU Cottbus
    Wissenschaftspark Albert Einstein
    TH Wildau
  • 8
    Online-Ressource
    Online-Ressource
    Bubble lifetimes in DNA gene promoters and their mutations affecting transcription
    AIP Publishing ; 2021
    In:  The Journal of Chemical Physics Vol. 155, No. 9 ( 2021-09-07)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 155, No. 9 ( 2021-09-07)
    Kurzfassung: Relative lifetimes of inherent double stranded DNA openings with lengths up to ten base pairs are presented for different gene promoters and corresponding mutants that either increase or decrease transcriptional activity in the framework of the Peyrard–Bishop–Dauxois model. Extensive microcanonical simulations are used with energies corresponding to physiological temperature. The bubble lifetime profiles along the DNA sequences demonstrate a significant reduction of the average lifetime at the mutation sites when the mutated promoter decreases transcription, while a corresponding enhancement of the bubble lifetime is observed in the case of mutations leading to increased transcription. The relative difference in bubble lifetimes between the mutated and wild type promoters at the position of mutation varies from 20% to more than 30% as the bubble length decreases.
    Materialart: Online-Ressource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0060335
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 2021
    ZDB Id: 3113-6
    ZDB Id: 1473050-9
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Online-Ressource
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    Verfügbarkeit (elektronisch / print)
    BTU Cottbus
    Wissenschaftspark Albert Einstein
  • 9
    Online-Ressource
    Online-Ressource
    Surface diffusion of a glassy discotic organic semiconductor and the surface mobility gradient of molecular glasses
    AIP Publishing ; 2022
    In:  The Journal of Chemical Physics Vol. 156, No. 9 ( 2022-03-07)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 156, No. 9 ( 2022-03-07)
    Kurzfassung: Surface diffusion has been measured in the glass of an organic semiconductor, MTDATA, using the method of surface grating decay. The decay rate was measured as a function of temperature and grating wavelength, and the results indicate that the decay mechanism is viscous flow at high temperatures and surface diffusion at low temperatures. Surface diffusion in MTDATA is enhanced by 4 orders of magnitude relative to bulk diffusion when compared at the glass transition temperature Tg. The result on MTDATA has been analyzed along with the results on other molecular glasses without extensive hydrogen bonds. In total, these systems cover a wide range of molecular geometries from rod-like to quasi-spherical to discotic and their surface diffusion coefficients vary by 9 orders of magnitude. We find that the variation is well explained by the existence of a steep surface mobility gradient and the anchoring of surface molecules at different depths. Quantitative analysis of these results supports a recently proposed double-exponential form for the mobility gradient: log D(T, z) = log Dv(T) + [log D0 − log Dv(T)]exp(−z/ξ), where D(T, z) is the depth-dependent diffusion coefficient, Dv(T) is the bulk diffusion coefficient, D0 ≈ 10−8 m2/s, and ξ ≈ 1.5 nm. Assuming representative bulk diffusion coefficients for these fragile glass formers, the model reproduces the presently known surface diffusion rates within 0.6 decade. Our result provides a general way to predict the surface diffusion rates in molecular glasses.
    Materialart: Online-Ressource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0079890
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 2022
    ZDB Id: 3113-6
    ZDB Id: 1473050-9
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    BTU Cottbus
    Wissenschaftspark Albert Einstein
  • 10
    Online-Ressource
    Online-Ressource
    Evolution of subcritical nuclei in nitrogen-alloyed Ge2Sb2Te5
    AIP Publishing ; 2012
    In:  Journal of Applied Physics Vol. 112, No. 12 ( 2012-12-15)
    Details
    In: Journal of Applied Physics, AIP Publishing, Vol. 112, No. 12 ( 2012-12-15)
    Kurzfassung: We analyze the evolution of subcritical nuclei as a function of nitrogen alloying and thermal annealing in the amorphous phase change material Ge2Sb2Te5. The existence of subcritical nuclei is inferred through measurement of the nucleation time in pulsed laser annealing, and is detected more directly using fluctuation transmission electron microscopy measurements that are sensitive to topological order on the nanoscale. In samples that are pre-annealed before crystallization experiments, the nanoscale order consistently increases and the nucleation times consistently decrease, in agreement with the interpretation that the nanoscale order corresponds to a population of subcritical nuclei that ripens upon annealing. However, this correlation is less obvious in as-deposited samples across a range of nitrogen contents: The quantity of nanoscale order diminishes only slightly with increased nitrogen alloying, whereas the nucleation times increase by nearly two orders of magnitude. We therefore interpret that nitrogen must affect either the critical size in order for a nucleus to be stable (the thermodynamics) or the rate at which nucleation and growth take place (the kinetics).
    Materialart: Online-Ressource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.4770385
    Sprache: Englisch
    Verlag: AIP Publishing
    Publikationsdatum: 2012
    ZDB Id: 220641-9
    ZDB Id: 3112-4
    ZDB Id: 1476463-5
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Online-Ressource
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    BTU Cottbus
    Wissenschaftspark Albert Einstein
    TH Wildau
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