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  • 1990-1994  (8)
  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 9815-9819 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Full-dimensional first dipole hyperpolarizability surfaces of NH3 are determined by means of multiconfigurational quadratic response theory. On the basis of the two-dimensional, symmetric stretching vs inversion, hyperpolarizability functions, and approximate vibrational wave functions, effective inversional hyperpolarizability moments are evaluated for the D3h ammonia isotopomers. The calculations have revealed their strong vibrational and frequency dependence. A fairly close reproduction of the first hyperpolarizability ESHG constant β (632.8 nm) by theory indicates that the major correction to the one-particle hyperpolarizability is obtained by variational wave functions including a comparatively small set of active orbitals. We find that a meaningful comparison with experimental results can only be obtained by an appropriate evaluation of both the vibrational and the correlated dispersion dependencies.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7159-7164 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Static and frequency-dependent dipole polarizabilities α and first hyperpolarizabilities β are calculated for H2O using self-consistent field (SCF) and multiconfigurational self-consistent- field (MCSCF) linear and quadratic response theory. With an active orbital space where one correlating orbital is included for each occupied valence orbital excellent agreement is obtained with the experimental hyperpolarizability. Basis set dependency has been investigated and a detailed vibrational analysis has been carried out.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 1520-4804
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 8240-8250 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Polarizabilities and hyperpolarizabilities and their frequency dispersions are calculated for para-nitroaniline immersed in solution using a reaction field response model. Single- and multiconfigurational wave functions are self-consistently optimized in the presence of the reaction field of the solvent and used as reference states for response calculations of the dipole spectra, polarizabilities, and hyperpolarizabilities at zero and finite frequencies. The hyperpolarizabilities are obtained either by finite field generated analytical first polarizability calculations or using a two-state model where all quantities are calculated from the reaction field response method. The effect of the polarity of the solvent on the quantities entering the two-state model (the ground and charge transfer state dipole and transition moments and transition energy) are investigated in some detail. All are found to contribute to the steep dependence of the hyperpolarizability as a function of the polarity of the solvent. The relative variation of the hyperpolarizability with the polarity of the solvent is well reproduced at correlated level calculations.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 7782-7789 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Geophysical journal international 105 (1991), S. 0 
    ISSN: 1365-246X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Inversion methods based on gradient optimization techniques require the directional derivative of the data with respect to the model parameters. Unfortunately, the data (e.g., pressure seismograms) are usually restricted to that explicitly given in the fundamental governing equation (e.g., wave equation). This limited choice of data type may lead to misfit functions that are pathologically non-linear with respect to the model parameters. We present a methodology which allows for the calculation of directional derivatives for skeletalized data sets, yet still uses the fundamental governing equations without the need for approximations. Skeletalized data are defined as a reduced data set derived from the original data which retains the important information about the model parameter of interest. The motivation for working with skeletalized data rather than raw data is that the skeleton data may be strongly influenced by only one type of model parameter and lead to a quasi-linear misfit function.Examples of skeletalized data sets include first arrival traveltimes picked from CDP seismograms for velocity inversion, amplitudes of transmitted earthquake SH-waves for earthquake moment inversion, or pulse width measured from first arrivals for attenuation inversion. As an example we devise a traveltime inversion method based on the wave equation and free of any high-frquency approximations. Results show that wave equation traveltime (WT) inversion is superior to ray traced traveltime inversion for complicated velocity models. It is also shown that WT inversion converges quickly for starting velocity models that are far from the actual model.
    Type of Medium: Electronic Resource
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  • 7
    ISSN: 1546-1718
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Medicine
    Notes: [Auszug] Mouse cartilage matrix deficiency (cmd) is an autosomal recessive mutation characterized by cleft palate, short limbs, tail and snout. Heterozygous mice show normal size and phenotype, while homozygous mice die just after birth due to respiratory failure. Biochemical and immunohistochemical ...
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Cellular Physiology 160 (1994), S. 303-315 
    ISSN: 0021-9541
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: We have previously reported accelerated transcription and rapid accumulation of c-myc mRNAs upon induction of transformation in a temperature-sensitive mouse cell line (Gallant et al., 1989, Oncogene Res., 4:39-46). Here we have used both mouse and human cell lines transformed with a temperature-sensitive mutant of the Simian virus 40 (SV40) virus to investigate whether a shift in promoter utilization within the c-myc gene locus is part of a general mechanism that deregulates c-myc expression during transformation induction. We devised a simple and sensitive method using reverse transcription followed by radioactive polymerase chain reaction (RT-PCR) to measure the relative change in c-myc mRNAs arising from each of the four known promoters. We show that a three to fivefold increase in c-myc transcripts from the P1 and P3 promoters occurs in both human and mouse cell lines within 30 min of the shift to the permissive temperature. The major P2-initiated transcripts are not significantly effected. However, exon 3-containing RNAs increase more gradually up to 24 h postinduction and P1 and P3 transcripts, while remaining elevated, still contribute relatively little to the total c-myc RNA population. These and other results, demonstrating a transient activation of P1 and P3 promoters, suggest an indirect role of the minor transcripts in the deregulated expression of the c-myc gene in transformed cells. © 1994 Wiley-Liss, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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