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physics.chem-ph2018★ 61 cited
Quantum Interference, Graphs, Walks, and Polynomials
Yuta Tsuji, Ernesto Estrada, Ramis Movassagh +1
In this paper, we explore quantum interference in molecular conductance from the point of view of graph theory and walks on lattices. By virtue of the Cayley-Hamilton theorem for c…
physics.chem-ph2009★ 42 cited
Topological Atomic Displacements, Kirchhoff and Wiener Indices of Molecules
Ernesto Estrada, Naomichi Hatano
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 i…
physics.chem-ph2009★ 5 cited
Tight-binding 'dihedral orbitals' approach to electronic communicability in macromolecular chains
Ernesto Estrada, Naomichi Hatano
An electronic orbital of a dihedral angle of a molecular chain is introduced. A tight-binding Hamiltonian on the basis of the dihedral orbitals is defined. This yields the Green's…