Partenaires et organisations internationales
(Anglais)
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A, B, HR, CY, CZ, DK, FIN, F, D, GR, H, IRL, I, NL, N, PL, P, SK, SI, E, S, CH, GB
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Résumé des résultats (Abstract)
(Anglais)
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Basically chemistry is concerned with the structure, spectroscopy and reactivity of molecules and this project will consider the contributions that theoretical methods related to experimental studies can offer to our understanding of these aspects. Starting from first principles or from empirical models, it is possible to compute the energy and electronic structure of increasingly complex systems in different electronic states with good accuracy (typically: 2-5kcal/mol). Hence it is possible to predict their spectra, electric and magnetic properties or their reaction energies with good accuracy. Moreover the study of potential energy surfaces and nuclear motions provides information of the dynamic nature of reactivity and reaction probabilities with the same accuracy. The knowledge of the electronic structure of isolated molecules is often only the first step in the development of a quantitative theory whose results can be compared to experimental data. Experimental chemistry, whether in gas phase, in solution or in solids, involves large numbers of molecules and the use of the methods of statistical mechanics is needed to relate the results of a quantum-mechanical treatment of a single molecule to experimental data. With these advanced computational methods the magnetic resonance features, the photophysical and photochemical properties, the chemical reactivity, and the magnetic, the optical and the electrical properties of increasingly complexes systems like zeolites, metal clusters, molecules on surfaces, complex solutions, metal complexes and solid materials will be studied.
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