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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Biochemistry 29 (1990), S. 9814-9818 
    ISSN: 1520-4995
    Source: ACS Legacy Archives
    Topics: Biology , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1520-4995
    Source: ACS Legacy Archives
    Topics: Biology , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 56 (1934), S. 2057-2060 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 78 (1956), S. 4455-4458 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 5
    ISSN: 1432-0827
    Keywords: Bone mineral analysis ; Hip strength analysis ; Age ; Femoral neck stress
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Summary The greater hip fracture rate among elderly women is generally ascribed to differences in femoral neck strength between the sexes. Strength of a given bone is a function of both its material properties and the magnitudes of mechanical stresses within it. This study examined the hypothesis that these apparent strength differences between the sexes are due to dissimilarities in the restructuring of the femoral neck with age, which result in higher stresses in elderly women. Using Hip Strength Analysis, a computer program developed by the authors, femoral neck cross-sectional geometric properties for stress analyses were derived from bone mineral image data of 409 community living, white subjects ranging from 19 to 93 years of age. Though both sexes show declines in femoral neck bone mineral density (BMD) and cross-sectional area with age, only females show a decline in the cross-sectional moment of inertia (CSMI, a geometric index of bone rigidity). The lack of decline in male CSMI appears to be a result of a small but significant increase in femoral neck girth. Similar age-related changes have been observed in the femoral shaft by others. The net effect of these observed changes is that mechanical stresses in the femoral neck of females appear to increase at three times the rate per decade of those of males. These results lend support to the hypothesis that the higher fracture rate in elderly women is due, at least in part, to elevated levels of mechanical stress, resulting from a combination of greater bone loss and less compensatory geometric restructuring with age.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 1681-1694 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Grassberger–Procaccia method has been employed to study the transitions which occur as a classical Ar3 cluster, modeled by pairwise Lennard-Jones potentials, passes from a rigid, solid-like form to a nonrigid, liquid-like form with increasing energy. Power spectra and lower bounds on the fractal dimensions and K entropies are presented at several energies along the caloric curve for the Ar3 cluster. In addition, the full spectrum of Liapunov exponents has been computed at these same energies to get an accurate value of the K entropy. Chaotic behavior, though relatively small, is observed even at low energies where the power spectrum displays largely normal-mode structure. The degree of chaotic behavior increases with energy at energies where some degree of regularity is observed in the spectrum. However, at energies that just allow the system to pass into and across saddle regions separating local potential minima, the phase space appears to be separable into a region within the equilateral triangle potential well where the behavior is highly chaotic, and a region of lower dimensions and less chaos around the saddle of the linear configuration. Dimensions from approximately three to eight are observed. A clear separability of time scales for establishment of different extents of ergodicity permits the determination of fractal dimensions of the manifold on which the phase points moves, for time scales of physical, i.e., observable significance. We believe this to be the first evaluation of the dimensionality of the space on which the phase point moves, for a Hamiltonian system displaying this range of dimensions.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 1347-1357 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Classical dynamical studies are presented of melting and diffusive behavior in the Ar13 cluster. A comparison is made between the standard Einstein form for the diffusion constant (and the equivalent Green–Kubo form) and a recently developed theory for dynamics and diffusion in liquids based on the dynamical Hessian matrix. Comparisons are also made to similar calculations on melting in bulk argon systems. In the molecular dynamics calculations, it is found that the onset of liquidlike behavior occurs rather suddenly across the transition region. Well-defined Fick's Law diffusive behavior occurs in liquidlike clusters over time scales long relative to the characteristic vibrational period. In studies involving the dynamical matrix, the distributions and numbers of positive and negative eigenvalues of the Hessian matrix are monitored as a function of energy and temperature, and the Einstein frequency of the cluster is computed.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5753-5763 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a numerically exact procedure for the calculation of an important class of finite temperature quantum mechanical time correlation functions. The present approach is based around the stationary phase Monte Carlo (SPMC) method, a general mathematical tool for the calculation of high dimensional averages of oscillatory integrands. In the present context the method makes possible the direct numerical path integral calculation of real-time quantum dynamical quantities for times appreciably greater than the thermal time (β(h-dash-bar)). Illustrative applications involving finite temperature anharmonic motion are presented. Issues of importance with respect to future applications are identified and discussed.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3910-3922 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Extensive classical simulations of the melting–freezing transition of small clusters (N=7–33) of rare gas atoms have been performed in which quenching by steepest descent has been coupled to isoergic molecular dynamics. A mechanistic description of the phase change is given in terms of the local potential minima accessed in the transition region and the isomerization pathways for and the frequencies of interwell passages. All of the small clusters, at energies low in the transition range of energy, exhibit some separation (by factors of approximately 5 to 60) of the short time scale for motions about the various potential minima and the longer time scale separating interwell passages. The onset of diffusion is marked by passages over saddles linking the minima. Fully liquid-like behavior is observed for all the clusters when the time scale separation for the motions no longer exists. The coexistence and magic number phenomena observed in previous simulations are explained in terms of the kinds of potential minima on the surface and the accessibility of one from another. The existence of a potential energy minimum very low relative to the nearest accessible, high-lying minima as well as time scale separation are necessary conditions for the observation of the kind of coexistence of liquid-like and solid-like forms over a well-defined energy or temperature range predicted by a quantum statistical model and observed, e.g., in isoergic and isothermal simulations of the Ar13 cluster. Such conditions are met in some but not all clusters. Structures with underlying pentagonal, and especially icosahedral, symmetry are important for clusters in the size range N=7–33, not only in previously recognized cases; defective icosahedral structures occur among the lower-energy minima even for some clusters for which they had not been considered.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 545-554 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Simulations by constant energy molecular dynamics have been performed for numerous clusters in the size range N=7–33. Detailed investigations have been conducted on the portions of the caloric curves in which the transition between rigid and nonrigid behavior occurs, to study the N dependence of the solid–liquid phase change. Clusters of several sizes display a coexistence of forms, each with a characteristic mean temperature, over a well-defined energy range in the transition region, as had been observed for the Ar13 cluster. Within the coexistence region, the high temperature form is solid-like and the low temperature form behaves in a liquid-like fashion. The caloric curves of state for these clusters take on two-valued forms when averages are calculated for each of the two "phases'' separately; the two branches are smooth extensions of the curves from the single phase regions. Clusters of other sizes do not display this clear coexistence of phases, but appear to pass through a "slush-like'' state during the melting transition. The coexistence behavior is not a smooth function of N. The clusters Ar13 and Ar19, and to a certain extent Ar7, display high stability properties indicative of magic number behavior.
    Type of Medium: Electronic Resource
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