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Critical evaluation of the effect of anharmonicity and dispersion interactions using density functional theory on structural and spectroscopic properties of selected inorganic compounds

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Defense Thèse de doctorat : Univ. Genève, 2017 - Sc. 5108 - 2017/07/26
Abstract Density functional theory (DFT) in its modern Kohn-Sham formulation provides an efficient framework for the accurate characterization of the properties of many-electron systems in solid-state physics and in chemistry. In this thesis, DFT has been applied to the prediction of the structural and spectroscopic properties of selected inorganic compounds.
Keywords Density functional theoryDispersion correctionAnharmonicityVibrational spectroscopy
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URN: urn:nbn:ch:unige-963190
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SETHIO, Daniel. Critical evaluation of the effect of anharmonicity and dispersion interactions using density functional theory on structural and spectroscopic properties of selected inorganic compounds. Université de Genève. Thèse, 2017. https://archive-ouverte.unige.ch/unige:96319

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Deposited on : 2017-08-28

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