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Prediction of new inorganic molecules with quantum chemical methods

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Published in Theoretical Chemistry Accounts. 2006, vol. 116, no. 1-3, p. 307-315
Abstract Quantum chemistry can today be employed to invent new molecules and explore unknown molecular bonding. An overview of novel species containing metals bound to polynitrogen clusters is presented. The prediction of metal polyhydrides is discussed. Finally, some species containing gold that behaves as a halogen are described, together with recent advances in actinide chemistry and exploration of the nature of the actinide–actinide chemical bonding.
Keywords Metal-polynitrogen clustersMetal polyhydridesGoldActinidesCASPT2
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Research group Groupe Gagliardi
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GAGLIARDI, Laura. Prediction of new inorganic molecules with quantum chemical methods. In: Theoretical Chemistry Accounts, 2006, vol. 116, n° 1-3, p. 307-315. doi: 10.1007/s00214-005-0031-y https://archive-ouverte.unige.ch/unige:3642

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Deposited on : 2009-10-02

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