Picture of Open Access badges

Discover Open Access research at Strathprints

It's International Open Access Week, 24-30 October 2016. This year's theme is "Open in Action" and is all about taking meaningful steps towards opening up research and scholarship. The Strathprints institutional repository is a digital archive of University of Strathclyde research outputs. Explore recent world leading Open Access research content by University of Strathclyde researchers and see how Strathclyde researchers are committing to putting "Open in Action".


Image: h_pampel, CC-BY

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

PDF (0912.2628v2.pdf)

Download (768kB) | Preview


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.