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  • 1
    Electronic Resource
    Electronic Resource
    Protein fractions in amaranth grain and their chemical characterization (1990)
    s.l. : American Chemical Society
    Journal of agricultural and food chemistry 38 (1990), S. 1205-1209 
    Details
    ISSN: 1520-5118
    Source: ACS Legacy Archives
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jf00095a010
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  • 2
    Electronic Resource
    Electronic Resource
    Dissociation dynamics of I2⋅⋅⋅Nen van der Waals clusters (n=1–9): A quasiclassical approach (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 7868-7874 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamics of vibrational predissociation (VP) of van der Waals (vdW) I2⋅⋅⋅Nen clusters is studied by means of a quasiclassical trajectory approach. We assume a near-equilibrium geometry that accounts for the I2 stretch and the stretching and bending modes of the rare gas atoms restricted to move along a plane perpendicular to the I2 axis. A sharp increase of the halfwidth is observed for n=9 together with certain stability of the n=8 cluster size with respect to dissociation. It would indicate the existence of a first coordination shell for Ne around I2 containing eight atoms. In addition, the dissociation results less and less efficient as n increases and statistical mechanisms become important for the cluster sizes studied.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460122
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  • 3
    Electronic Resource
    Electronic Resource
    An approximate quantal treatment to obtain the energy levels of tetra-atomic X ⋅⋅⋅ I2 ⋅⋅⋅ Y van der Waals clusters (X,Y=He,Ne) (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 496-507 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of tetra-atomic X ⋅⋅⋅ I2 ⋅⋅⋅ Y van der Waals (vdW) clusters, where X,Y=He,Ne, is studied using an approximate quantal treatment. In this model the above complexes are treated as like diatomic molecules with the rare-gas atoms playing the role of electrons in conventional diatomics. Then a H2-like molecular-orbital formalism is applied, choosing the discrete states of triatomic systems I2 ⋅⋅⋅ X(Y) as molecular orbitals. Calculations at fixed configurations as well as including vdW bending motions restricted to the plane perpendicular to the I2 axis have been carried out for the sake of comparison with previous results. Finally, the restrictions are relaxed and the vdW bending motions are incorporated in a full way within the framework of a configuration interaction. The structure of these clusters is also studied through the probability density function.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458451
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  • 4
    Electronic Resource
    Electronic Resource
    Structure and dynamics of small I2 . . . Hen van der Waals clusters (n=1–9) (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 6504-6513 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Energetics and dynamics of van der Waals (vdW) I2⋅⋅⋅Hen clusters are studied in an approximate way by using a model that considers 2n+1 degrees of freedom, that is, the I2 stretch and the 2n stretching and bending modes of the He atoms restricted to move along a plane perpendicular to the I2 axis. For n=2,3 a configuration-interaction treatment is carried out to obtain energy levels. For n=4–8, ground-level energies are estimated from those corresponding to n=2,3 and the geometric relationships among the n vdW bonds. A quasiclassical trajectory approach is used to study the dynamics of these clusters, and lifetimes and half-widths for vibrational predissociation have been calculated for n=1–9. A large increase in the half-width of n=9 with respect to the cases n=1–8 is observed, which would imply the existence of a first coordination shell for He about I2 containing eight atoms. Also, it is found that the mechanisms of dissociation for these clusters become statistical as the number of vdW bonds increases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458285
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  • 5
    Electronic Resource
    Electronic Resource
    Erratum: "An energy-resolved study of the partial fragmentation dynamics of Ar–HCl into H+Ar–Cl after ultraviolet photodissociation" [J. Chem. Phys. 112, 4983 (2000)] (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5692-5694 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1398309
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  • 6
    Electronic Resource
    Electronic Resource
    On the importance of an accurate representation of the initial state of the system in classical dynamics simulations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8302-8311 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A definition of a quantum-type phase-space distribution is proposed in order to represent the initial state of the system in a classical dynamics simulation. The central idea is to define an initial quantum phase-space state of the system as the direct product of the coordinate and momentum representations of the quantum initial state. The phase-space distribution is then obtained as the square modulus of this phase-space state. The resulting phase-space distribution closely resembles the quantum nature of the system initial state. The initial conditions are sampled with the distribution, using a grid technique in phase space. With this type of sampling the distribution of initial conditions reproduces more faithfully the shape of the original phase-space distribution. The method is applied to generate initial conditions describing the three-dimensional state of the Ar–HCl cluster prepared by ultraviolet excitation. The photodissociation dynamics is simulated by classical trajectories, and the results are compared with those of a wave packet calculation. The classical and quantum descriptions are found in good agreement for those dynamical events less subject to quantum effects. The classical result fails to reproduce the quantum mechanical one for the more strongly quantum features of the dynamics. The properties and applicability of the phase-space distribution and the sampling technique proposed are discussed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481435
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  • 7
    Electronic Resource
    Electronic Resource
    An energy-resolved study of the partial fragmentation dynamics of Ar–HCl into H+Ar–Cl after ultraviolet photodissociation (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 4983-4993 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The UV photolysis of Ar–HCl is simulated by an exact wave packet calculation. Partial fragmentation of the cluster into H and Ar–Cl fragments is studied by projecting out the asymptotic wave packet onto the product states, at several excitation energies in the range of the Ar–HCl absorption spectrum. The partial fragmentation pathway is found to dominate the photolysis process at very low excitation energies, and to be intense also at high energies. At medium excitation energies the other competing fragmentation pathway, namely total fragmentation into H, Ar, and Cl, dominates almost completely the photodissociation dynamics. The relative intensity of the two fragmentation pathways depends on the extent to which the hydrogen is initially blocked by Ar and Cl. The Ar–Cl radicals are produced with high rotational and low vibrational excitation at most of the Ar–HCl energies studied. The internal energy distributions of Ar–Cl show remarkable differences in shape depending on the regions of the absorption spectrum which are excited. This effect can be exploited to control both the efficiency of Ar–Cl generation and the internal excitation of the radical prepared, by changing the excitation energy of the parent cluster. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481053
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  • 8
    Electronic Resource
    Electronic Resource
    A full-dimensional quantum approach to the vibrational predissociation of tetra-atomic complexes based on the partially-separable time-dependent self-consistent-field approximation (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 6595-6604 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A full-dimensional time-dependent quantum approach is proposed to study the vibrational predissociation (VP) dynamics of BC–Rg2 (BC=diatomic molecule, Rg=rare-gas atom) clusters. The method applies the partially-separable time-dependent self-consistent-field approximation to express the six-dimensional total wave function as a product of two wave functions, one describing the three stretching modes of the system, the other one describing the three bending modes. The method is tested by simulating the VP of Cl2–Ne2 for the initial Cl2 vibrational excitations v=7–13, and of I2(v=21)–Ne2. The Cl2–Ne2 results are compared to experimental data and earlier simulations. The method is very efficient as compared to previous reduced-dimensional quantum models where the bending modes were not explicitly considered in the dynamics. Good agreement with experiment is found for the resonance lifetimes and Cl2 vibrational distributions for v≥9, where the bending/stretching couplings are not strong. The model underestimates rotational excitation of the Cl2 fragment, failing to reproduce the Cl2 rotational distributions. In the case of I2 (v=21)–Ne2, the time evolution of the vibrational populations is compared with previous multiconfiguration time-dependent Hartree calculations. The favorable comparison obtained supports the reliability of the method within certain validity conditions. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1461823
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  • 9
    Electronic Resource
    Electronic Resource
    A reduced-dimensionality quantum model which incorporates the full-dimensional energy of the system: Application to the vibrational predissociation of Cl2–Ne2 (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 2146-2156 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A reduced-dimensionality quantum model is proposed which incorporates the zero-point energy of the neglected modes in a systematic, natural way. In this model the reduced-dimensionality Hamiltonian is obtained by averaging the exact Hamiltonian over the dependence of the full-dimensional initial state of the neglected modes. The reduced Hamiltonian conserves all the terms of the full Hamiltonian, providing a more flexible description of the couplings between the modes considered explicitly in the model. The model is applied to simulate the vibrational predissociation dynamics of Cl2–Ne2, considering the three stretching modes of the complex. The results are compared to experimental data and to previous calculations using a reduced-dimensionality quantum model and a full-dimensional quantum–classical approach. The Cl2–Ne2 resonance lifetimes obtained agree only qualitatively with the experimental and previously calculated ones. By contrast, the present model predicts more correctly than previous calculations the behavior of the Cl2 fragment vibrational distributions observed experimentally. The applicability of the model is discussed and further refinements are suggested. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1385153
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  • 10
    Electronic Resource
    Electronic Resource
    Protein Denaturation and Starch Gelatinization in Hard-To-Cook Beans (1989)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of food science 54 (1989), S. 0 
    Details
    ISSN: 1750-3841
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A study was undertaken to assess protein denaturation and starch gelatinization in ground samples of common black beans exhibiting the hard-to-cook (HTC) defect. Using differential scanning calorimetry, no significant differences in either gelatinization or denaturation temperatures were found between hard and soft beans but tropical storage conditions produced significant increases in gelatinization enthalpy and decreases in denaturation enthalpy. Endotherms of cooked samples showed as little as 34% of the protein had denatured in HTC beans as compared to over 85% in soft beans. Micrographs indicated the ground raw material was composed of clumps of cotyledon cells; cooking soft beans produced cell separation but this did not occur in HTC samples. These data supported the idea that bean hardening was accompanied by limited water availability inside cotyledon cells that could reduce cell swelling, starch gelatinization and protein denaturation, leading to textural toughness.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1365-2621.1989.tb05974.x
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