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  • Computational Chemistry and Molecular Modeling  (3)
  • 2005-2009
  • 1990-1994  (3)
  • 1992  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Novel pentacoordinated bridged silicon anions (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 691-698 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Both ab initio and semiempirical electronic structure calculations are used to investigate the molecular and electronic structures and eneregetic stabilities of an unusual bridged compound with the general formula [Y—SiH3—X—SiH3—Y]-, with Y = H or F and X = H, CH3, NH2, OH, F, or Cl. Most of these bridged anions are quite stable relative to YSiH3 + XSiH3Y-, and the stability is predicted to increase considerably when Y = H is replaced with Y = F.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440503
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Electrostatic energy calculations by a Finite-difference method: Rapid calculation of charge-solvent interaction energies (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 768-771 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Finite-difference Poisson-Boltzmann (FDPB) methods allow a fast and accurate calculations of the reaction field (charge-solvent) energies for molecular systems. Unfortunately, the energy in the FDPB calculations includes the self-energies and the finite-difference approximation to the Coulombic energies as well as the reaction field energy. A second finite-difference calculation, in a uniform dielectric, is therefore necesssary to eliminate these contributions. In this article we describe a rapid and accurate method to calculate the self energy and finite-difference Coulombic energies in a uniform dielectric thus eliminating the need for a second finite-difference calculation. The computational savings for this method range from a factor of 4 for a typical protein to a factor of 103 for small molecules. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130610
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  • 3
    Electronic Resource
    Electronic Resource
    Solving the finite-difference non-linear Poisson-Boltzmann equation (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 1114-1118 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The Poisson-Boltzmann equation can be used to calculate the electrostatic potential field of a molecule surrounded by a solvent containing mobile ions. The Poisson-Boltzmann equation is a non-linear partial differential equation. Finite-difference methods of solving this equation have been restricted to the linearized form of the equation or a finite number of non-linear terms. Here we introduce a method based on a variational formulation of the electrostatic potential and standard multi-dimensional maximization methods that can be used to solve the full non-linear equation. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130911
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