Browsing by Author "Jayatilaka, Dylan"
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Bultinck, Patrick; Jayatilaka, Dylan; Cárdenas, Carlos (Elsevier, 2015)We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly ...