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    Université de Fribourg

    A study of the photophysical and photochemical properties of metal complexes using density functional theory

    Buchs, Matthieu ; Daul, Claude (Dir.) ; Schläpfer, Carl-Wilhelm (Codir.) ; Weber, Jacques (Codir.)

    Thèse de doctorat : Université de Fribourg, 2001 ; no 1332.

    The first objective of this thesis is the calculation of excited state energies and properties of transition metal complexes using Density Functional Theory (DFT). To explore this wide topic, we did choose three different chemical systems. The first one, presented in the chapter 4, is about the photodissociation of the tris(2,2’- bipyridine)ruthenium(II) ([Ru(bpy)3]2+) ion. Over the last two...

    Université de Fribourg

    Modeling the properties of open d-shell molecules with a multi-determinantal DFT

    Rauzy, Cédrick ; Daul, Claude (Dir.)

    Thèse de doctorat : Université de Fribourg, 2005 ; Nr. 1465.

    Ligand field theory has been used along decades with success to describe ground and excited electronic states originating from dn transition metals complexes. Experimental chemists use such a theory to interpret spectra. On the opposite side, computational chemists can describe with good accuracy the ground states properties but models to calculate excited states properties are still being...

    2 results 1