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  • 1
    Electronic Resource
    Electronic Resource
    A model study of the intermolecular interactions of amino acids in aqueous solution: The glycine-water system (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 269-281 
    Details
    ISSN: 1432-2234
    Keywords: Mutually consistent field calculations ; solvation energies ; glycine-water-system
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We have performed calculations of the glycine zwitterion surrounded by water molecules with the help of the mutually consistent field (MCF) method and perturbation theoretical expressions. Two different models for the hydration shell have been chosen, the glycine·6H2O and glycine·12H2O complexes, representing the most probable first and second solvation shell, respectively. To calculate the exchange and charge transfer energy contributions we have applied approximative expressions derived from perturbation theory for weakly overlapping subunits. For the sake of comparison we also calculated the interaction energy in the supermolecule approach for the smaller of the two solvation complexes. Furthermore, we have investigated the part of the potential energy surface which is determined by varying the lengths of the hydrogen bonds between glycine and water in the complex glycine·12H2O using the electrostatic approach. The exchange energy contribution to the interaction energy for different points on the surface was approximated with the help of an analytical expression fitted to three directly calculated points. For the charge transfer energy a polynomial expansion of second order was established on the basis of five values, computed with the aid of the perturbation theoretical expression. To get a more detailed insight in the relatively strong hydrogen bonds between the water molecules and the ionic hydrophilic parts of glycineab initio model studies on NH 4 + ·3H2O and HCOO−·3H2O systems are reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553748
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  • 2
    Electronic Resource
    Electronic Resource
    A model study of the intermolecular interactions of amino acids in aqueous solution: The glycine-water system (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 269-281 
    Details
    ISSN: 1432-2234
    Keywords: Mutually consistent field calculations ; solvation energies ; glycine-water-system
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We have performed calculations of the glycine zwitterion surrounded by water molecules with the help of the mutually consistent field (MCF) method and perturbation theoretical expressions. Two different models for the hydration shell have been chosen, the glycine·6H2O and glycine·12H2O complexes, representing the most probable first and second solvation shell, respectively. To calculate the exchange and charge transfer energy contributions we have applied approximative expressions derived from perturbation theory for weakly overlapping subunits. For the sake of comparison we also calculated the interaction energy in the supermolecule approach for the smaller of the two solvation complexes. Furthermore, we have investigated the part of the potential energy surface which is determined by varying the lengths of the hydrogen bonds between glycine and water in the complex glycine·12H2O using the electrostatic approach. The exchange energy contribution to the interaction energy for different points on the surface was approximated with the help of an analytical expression fitted to three directly calculated points. For the charge transfer energy a polynomial expansion of second order was established on the basis of five values, computed with the aid of the perturbation theoretical expression. To get a more detailed insight in the relatively strong hydrogen bonds between the water molecules and the ionic hydrophilic parts of glycineab initio model studies on NH 4 + ·3H2O and HCOO−·3H2O systems are reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02394727
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  • 3
    Electronic Resource
    Electronic Resource
    New implementation of a program to calculate correlated band structures of polymers: An application to the band structure of polyparaphenylene (PPP) (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 814-819 
    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: A new program has recently been implemented with the aim of extending quasi-particle (QP) band structure calculations to polymers with larger unit cells. The theoretical background is briefly reviewed and the new algorithm described, which has been optimized for machines with vector processors. To illustrate the usefulness of this technique, calculations have been performed on polyparaphenylene (PPP) using a double-zeta basis set. The calculated QP band gap between the valence and conduction bands is 2.3 eV, which compares favorably with the experimental value of 2.8 eV. The self-consistent field (SCF) result with the same double-zeta basis set is 8.7 eV. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150803
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