TY - JOUR
T1 - Topological atomic displacements, Kirchhoff and Wiener indices of molecules
AU - Estrada, E.
AU - Hatano, N.
AU - University of Strathclyde, New Professors Fund (Funder)
PY - 2010/2
Y1 - 2010/2
N2 - 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.
AB - 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.
UR - http://dx.doi.org/doi:10.1016/j.cplett.2009.12.090
U2 - 10.1016/j.cplett.2009.12.090
DO - 10.1016/j.cplett.2009.12.090
M3 - Article
VL - 486
SP - 166
EP - 170
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -