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Abstract: We provide a physical interpretation of the Kirchhoff index of any moleculesas well as of the Wiener index of acyclic ones. For the purpose, we use a localvertex invariant that is obtained from first principles and describes theatomic displacements due to small vibrations-oscillations of atoms from theirequilibrium positions. In addition, we show that the topological atomicdisplacements correlate with the temperature factors B-factors of atomsobtained by X-ray crystallography for both organic molecules and biologicalmacromolecules.



Autor: Ernesto Estrada, Naomichi Hatano

Fuente: https://arxiv.org/







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