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  • Articles  (3)
  • American Institute of Physics (AIP)  (3)
  • Cambridge University Press
  • 2005-2009
  • 1990-1994  (3)
  • Chemistry and Pharmacology  (3)
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  • Articles  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    The chemical potential in atomically inhomogeneous fluids in external force fields by computer simulation (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 4098-4102 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The accuracy and practicality of the Widom fictitious-particle insertion method for determining the chemical potential is tested for very inhomogeneous fluids in strong external potentials by a series of molecular dynamics computer simulations. The chemical potential determined in this way is found, as predicted, on an atomic scale to be independent of position in the fluid to a few percent even when the density varies by up to a factor 80. This severe test means that this method of determining chemical potential is established as reliable and accurate in any well-found computer simulation even when the system is very inhomogeneous.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467527
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The effect of grid quality and weight derivatives in density functional calculations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 8894-8902 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Full density functional geometry optimizations on hydrogen peroxide and heptane/dimethyl pentane using six different numerical grids are presented. The grids vary in quality and gradients are calculated (1) assuming a fixed grid and no weight derivatives, and (2) with full allowance for a "moving'' atom-centered grid and inclusion of the weight derivatives. The results clearly demonstrate that accurate energies and geometries can be obtained with around 3500 points per atom for medium-sized systems (up to say 30 atoms) without the necessity of including the weight derivatives. The latter only begin to influence the results for grids which are of insufficient quality to guarantee reliable values in any case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468081
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  • 3
    Electronic Resource
    Electronic Resource
    Coordinate-space formulation of polymer lattice cluster theory (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 9951-9962 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Freed et al. have recently developed a lattice cluster theory of polymer solutions that involves series expansions in momentum space. Here we reformulate the lattice cluster theory in coordinate space. The present treatment has certain useful features. In particular, the terms in the reformulated theory can be obtained readily from existing exhaustive computer enumerations. Also, the Flory–Huggins theory can be shown to arise as the first term in a recentered coordinate-space expansion. Generalization to treat polymers in confined space is straightforward.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464321
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    Paper (German National Licenses)
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