Now showing items 1-10 of 10
Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer
In Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first principles and demonstrated how the CamCASP ...
Dispersion interactions between semiconducting wires
Anomalous non-additive dispersion interactions in systems of three one-dimensional wires
(American Physical Society, 2014)
The non-additive dispersion contribution to the binding energy of three one-dimensional (1D) wires is investigated using wires modelled by (i) chains of hydrogen atoms and (ii) homogeneous electron gases. We demonstrate ...