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- W2270799513 abstract "This thesis studies the intermolecular interactions in (i) boron-nitrogen based systems for hydrogen splitting and storage, (ii) endohedral complexes, A@C60, and (iii) aurophilic dimers. We first present an introduction of intermolecular interactions. The theoretical background is then described. The research results are summarized in the following sections. In the boron-nitrogen systems, the electrostatic interaction is found to be the leading contribution, as ’Coulomb Pays for Heitler and London’ (CHL). For the endohedral complex, the intermolecular interaction is formulated by a one-center expansion of the Coulomb operator 1/rab. For the aurophilic attraction between two C2v monomers, a London-type formula was derived by fully accounting for the anisotropy and point-group symmetry of the monomers." @default.
- W2270799513 created "2016-06-24" @default.
- W2270799513 creator A5046078938 @default.
- W2270799513 date "2010-06-09" @default.
- W2270799513 modified "2023-09-22" @default.
- W2270799513 title "Quantum Chemical Studies of Intermolecular Interactions" @default.
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