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Topological atomic displacements, Kirchhoff and Wiener indices of molecules

Estrada, E. and Hatano, N. and , University of Strathclyde, New Professors Fund (Funder) (2010) Topological atomic displacements, Kirchhoff and Wiener indices of molecules. Chemical Physics Letters, 486 (4-6). pp. 166-170. ISSN 0009-2614

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    Abstract

    We provide a physical interpretation of the Kirchhoff index of any molecules as well as of the Wiener index of acyclic ones. For the purpose, we use a local vertex invariant that is obtained from first principles and describes the atomic displacements due to small vibrations/oscillations of atoms from their equilibrium positions. In addition, we show that the topological atomic displacements correlate with the temperature factors (B-factors) of atoms obtained by X-ray crystallography for both organic molecules and biological macromolecules.

    Item type: Article
    ID code: 25610
    Keywords: Mathematics, Physics
    Subjects: Science > Mathematics
    Science > Physics
    Department: Faculty of Science > Mathematics and Statistics
    Related URLs:
      Depositing user: Mrs Carolynne Westwood
      Date Deposited: 21 Jun 2010 14:30
      Last modified: 15 Mar 2012 07:14
      URI: http://strathprints.strath.ac.uk/id/eprint/25610

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