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  • 1
    Electronic Resource
    Electronic Resource
    Approximation of molecular electrostatic potentials (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 1224-1229 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new method is presented for the approximation of molecular electrostatic potentials. The method is designed to fit the asymptotic values of the exact molecular electrostatic potential at the nuclei and at large distances where it approaches the multipole expansion. The method is applied to LiF, H2O, NH3, and C6H6 to demonstrate its suitability.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465366
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Solvation effects in SINDO1: Application to organic molecules (1997)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 1-8 
    Details
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The polarizable continuum model of Miertus et al. was implemented in the semiempirical molecular orbital method SINDO1. A fast and precise method for the calculation of solvation energies is achieved based on isodensity surfaces for the cavity surface and on approximated electrostatic potentials. The calculated solvation energies in water agree well with experimental and other calculated data. © 1997 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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