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  • 1
    Electronic Resource
    Electronic Resource
    Brownian Dynamics Study of Polymer Conformational Transitions± (1980)
    s.l. : American Chemical Society
    Macromolecules 13 (1980), S. 526-533 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma60075a011
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  • 2
    Electronic Resource
    Electronic Resource
    Theory of Inhomogeneous Polymers. Solutions for the Interfaces of the Lattice Model (1976)
    s.l. : American Chemical Society
    Macromolecules 9 (1976), S. 311-316 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma60050a026
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Deviations from bond additivity in Compton profiles: the relation to strain energy in hydrocarbons (1979)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 101 (1979), S. 32-36 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00495a006
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Photochemistry of the "Sunday Effect" (1977)
    s.l. : American Chemical Society
    Environmental science & technology 11 (1977), S. 690-694 
    Details
    ISSN: 1520-5851
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Energy, Environment Protection, Nuclear Power Engineering
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/es60130a005
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Dynamical branching during fluorination of the dimerized Si(100) surface: A molecular dynamics study (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 6239-6245 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Collections of classical trajectories have been numerically generated for individual F2 molecules impinging at normal incidence on a Si(100) surface at 0 K dimerized in a p(2×1) pattern. A linear combination of two-atom and three-atom interaction functions represents the potential energy. Trajectories fall into four categories: (a) non-reactive F2 rebound, (b) monofluorination at a surface dangling bond with energetic expulsion into the vacuum of the remaining F atom, (c) difluorination of a pair of dangling bonds, and (d) monofluorination with retention of the second F in a weakly bound Si–F⋅⋅⋅F surface complex. Surface patterns for difluorination, (c), indicate absence of surface diffusion during this mode of chemisorption. Increasing either the translational kinetic energy or the vibrational excitation of the incident F2 appears to enhance its surface reactivity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458348
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  • 6
    Electronic Resource
    Electronic Resource
    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
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454665
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  • 7
    Electronic Resource
    Electronic Resource
    Removing chemical bonding ambiguities in condensed media by steepest-descent quenching (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3252-3253 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Chemical bonds between neighboring pairs of atoms tend to be significantly shorter than distances between nonbonded pairs that are in "van der Waals'' contact. Consequently there is usually no theoretical uncertainty in identifying chemical bonds in cold dense media from the atomic pair correlation functions: covalently bonded pairs appear as isolated narrow peaks at small separation. Under elevated temperature and pressure conditions, however, this peak isolation disappears, leading to considerable apparent bonding ambiguity. Using molecular dynamics simulation for sulfur as a testing device, we show that removal of thermal distortion even in extremely hot and dense media by steepest-descent quenching on the potential energy hypersurface completely restores peak isolation and removes bonding ambiguity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453717
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  • 8
    Electronic Resource
    Electronic Resource
    Chemical reactions in liquids: Molecular dynamics simulation for sulfur (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 6460-6469 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A combination of two-atom and three-atom interactions has been selected to represent the structural chemistry of sulfur. This model potential exhibits divalency (bond saturation) and leads to the known preference for Sn molecules to form puckered ring structures. Using this representation of the interactions, molecular dynamics calculations have been performed for 1000 sulfur atoms at the experimental liquid density. Short-range order has been calculated for the low-temperature liquid consisting of S8 cyclic molecules, and agrees qualitatively with the (imprecise) available measurements. At elevated temperatures the cyclic S8 molecules in the simulation begin to break open, and their subsequent chemical reactions yield primarily linear polymeric species. A metastable reaction intermediate in the polymerization process has been identified, a "tadpole'' consisting of a diradical chain attached weakly to an S8 ring.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451426
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  • 9
    Electronic Resource
    Electronic Resource
    Inherent structure theory of liquids in the hard-sphere limit (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 4767-4775 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Atomic pair correlation functions for liquids provide an image of temperature-dependent short-range order. If the thermal ensemble of atomic configurations is mapped (by steepest descent on the potential hypersurface) onto potential energy minima, the pair correlation function from the resulting transformed configurations exhibits substantial image enhancement, revealing short-range order in a much more vivid fashion. Previous studies of model atomic liquids have demonstrated that at fixed density, mapped short-range order is virtually independent of the initial temperature, and thereby amounts to an "inherent structure'' for the liquid. The present paper investigates steepest-descent mapping and inherent structure for hard spheres, construed as the infinite-n limit for pair potentials (a/r)n. Methods used are both analytical and simulational, the latter involving molecular dynamics for n=12 and 24. Results show that inherent structures in the hard-sphere limit are randomly packed configurations, where particle radii have been inflated to the point of jamming.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449840
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  • 10
    Electronic Resource
    Electronic Resource
    Inherent structure in water (1983)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 87 (1983), S. 2833-2840 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100238a027
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