Partners and International Organizations
(English)
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A, B, CH, CZ, CRO, D, DK, F, FIN, GR, H, I, N, NL, PL, S, SK, SI, UK
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Abstract
(English)
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This project is mainly concerned by methodological developments and selected applications of density functional theory (DFT) for theoretical investigations of catalytic systems and transition metal compounds. As to methodology, we have pursued the development of the so-called Kohn-Sham equations with constrained electron density (KSCED) formalism, which allows to treat efficiently large systems, and accurate kinetic energy functionals have been derived. Several DFT and KSCED applications have been carried out, ranging from physisorption of CO on metal oxide surfaces to the excited-state properties of bis-(h6-benzene)ruthenium, leading to results which are in excellent agreement with experiment. We have also been able to rationalize structural, spectroscopic and reactive properties of several novel systems. For example, the possibility to use SCO trimers as high-energy materials has been investigated, and the modes of adsorption of methanol on the (110) surface of g-alumina were critically examined. Finally, we have shown that DFT calculations lead to a coherent interpretation of the unusual properties of polymeric systems built on the [Ca(OH2)2)L4]2+ unit.
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