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  • 1985-1989  (278)
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  • 1
    Digitale Medien
    Digitale Medien
    Reduction in liquid secondary ion mass spectrometry. Comparison of the fission fragment and liquid secondary ion mass spectra of organic dyes (1986)
    s.l. : American Chemical Society
    Analytical chemistry 58 (1986), S. 1070-1076 
    Details
    ISSN: 1520-6882
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/ac00297a020
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  • 2
    Digitale Medien
    Digitale Medien
    Trispiro[2.1.2.1.2.1]dodecane-4,8,12-trione and other oligomers of carbonylcyclopropane. The organozinc route (1989)
    s.l. : American Chemical Society
    The @journal of organic chemistry 54 (1989), S. 6096-6100 
    Details
    ISSN: 1520-6904
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/jo00287a022
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  • 3
    Digitale Medien
    Digitale Medien
    Pseudoharmonic oscillators and inadequacy of semiclassical quantization (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 6890-6892 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100356a004
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  • 4
    Digitale Medien
    Digitale Medien
    Glass transitions and frustrated tiling models (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 6893-6897 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100356a005
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  • 5
    Digitale Medien
    Digitale Medien
    Relaxation and flow mechanisms in "fragile'' glass-forming liquids (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6461-6469 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Fragile glass-forming liquids are characterized by strongly non-Arrhenius temperature dependence of shear viscosity, and by unusually high heat capacity in the supercooled liquid above the glass transition. Using the inherent structure formalism, a theoretical model is developed to explain these characteristics. The vitrifying liquid is viewed as a dynamic patchwork of relatively strongly bonded (but amorphous) molecular domains that are separated by irregular walls of weakened bonds. Mean domain diameter ξ rises as temperature declines to minimize wall free energy, but the process is self-limiting due to intradomain frustration energy. Shear flow occurs by a "tear and repair'' mechanism involving elemental wall areas of mean size ξ2. The relation of the present model to the tiling models for glass formation is explored, and helps to establish the presence of anomalous heat capacity in the supercooled liquid. The analysis suggests in strongly supercooled fragile liquids that the Stokes–Einstein formula may underestimate self-diffusion constants, and that the Adam–Gibbs relation for mean relaxation time in terms of calorimetric entropy may display systematic errors.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.455365
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  • 6
    Digitale Medien
    Digitale Medien
    Molecular dynamics simulation for chemically reactive substances. Fluorine (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5123-5133 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Molecular dynamics computer simulation has been utilized to study physical and chemical properties of the highly reactive element fluorine in its fluid phases. The underlying model approximates the energy of the ground electronic state for an arbitrary collection of fluorine atoms with a combination of two and three atom interactions. The classical simulation employed 1000 atoms subject to periodic boundary conditions. Diatomic molecules spontaneously form and are stable at low temperatures, but dissociation and atom exchange reactions occur at high temperatures. Steepest-descent quenching on the potential energy hypersurface reveals the presence of a temperature-independent inherent structure for the low-temperature undissociated liquid. Dissociation is found to be strongly enhanced at high density owing to relatively strong solvation by diatomics of chemically unbonded fluorine atoms. Slow cooling of the fluid from well above the critical temperature, at one-eighth of the triple-point density, produced a condensation phenomenon driven by the weak van der Waals attractions that operate between intact diatomic molecules.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.454665
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  • 7
    Digitale Medien
    Digitale Medien
    Theoretical study of short-range order in supercooled liquids and amorphous solids (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5081-5095 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The measurable properties of supercooled liquids and amorphous solids reflect the short-range packing geometry of the contituent particles. This paper is devoted to the description of that short-range order by the Born–Green–Yvon (BGY) local stress equation which relates pair and triplet distribution functions to the pair potential. Since metastable (but long-lived) phases are at issue, it has been necessary to identify an appropriate class of ensembles for which the BGY relation can be justified. In particular, low-temperature amorphous solids have preparation-method-dependent properties, and we propose to classify their representative ensembles by the choice of a triplet superposition correction function K. As background for such choice, we have reexamined and extended Alder's lattice enumeration method for K in regular structures. The Kirkwood superposition approximation K≡1 has disastrous consequences for the BGY equation at low temperature; numerical pair correlation functions for the cases of hard spheres and of repelling Gaussian particles display long-range ordering that is impossible for the amorphous solid state. This failure is partially relieved by choosing a K that enhances the concentration of compact pentagonal particle groupings. Study of the inverse problem of determining K from physically reasonable pair correlation functions suggests that K must possess relatively long-ranged fluctuations about unity. These considerations highlight the desirability of accurate simulation studies of K for amorphous deposits at absolute zero.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.455652
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  • 8
    Digitale Medien
    Digitale Medien
    Short-range order in glycerol. A molecular dynamics study (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1200-1208 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A molecular model has been constructed for glycerol and has been applied to a study of clusters and condensed phases by molecular dynamics simulation. Each molecule is regarded as a flexible polar complex of nine mass points (CH and CH2 groups are treated as "united atoms''). Periodic arrays stabilize in a close approximation to the observed glycerol crystal structure, with identical extended molecules connected by infinite chains of hydrogen bonds. By contrast the stable and supercooled liquids display a variety of asymmetrical molecular conformations and an irregular network of hydrogen bonds. Detailed examination of the various atomic pair correlation functions reveals considerable overlap of intramolecular and intermolecular features, implying intrinsic ambiguity in the interpretation of x-ray and neutron diffraction measurements designed to determine the short-range order of liquid glycerol.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.456176
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  • 9
    Digitale Medien
    Digitale Medien
    Inherent structure formalism for quantum systems (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4180-4184 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A theoretical procedure in classical statistical mechanics, using configurational mapping to distinguish particle packing effects from vibrational smearing effects, has previously been developed for understanding short-range order in condensed phases. The present paper exhibits the generalization to quantum systems with arbitrary spin, but with spin-independent Hamiltonians. Remarks are included indicating how the popular path-integral Monte Carlo method for simulating quantal many-body systems via digital computer can be adapted to determine inherent packing structure. It is predicted that quantum effects in both liquid and solid phases tend to produce inherent structures that are more porous, defective, and higher in energy than their classical counterparts.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.454853
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  • 10
    Digitale Medien
    Digitale Medien
    Binding of Escherichia coli protein synthesis initiation factor IF1 to 30S ribosomal subunits measured by fluorescence polarization (1986)
    s.l. : American Chemical Society
    Biochemistry 25 (1986), S. 3682-3690 
    Details
    ISSN: 1520-4995
    Quelle: ACS Legacy Archives
    Thema: Biologie , Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/bi00360a031
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