Browsing Faculty of Graduate Studies Online Theses by Author "Albrecht, Laura"
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Local Stability Analysis of Hydrogen Bonding and Other Non-Covalent Interactions
Albrecht, Laura (2014-12-11)Bader's quantum theory of atoms in molecules (QTAIM) is used to evaluate local atomic stabilities in clusters of molecules. The total energy of a molecular system is decomposed into atomic contributions determined quantum ...