Multi-centre Quantum Chemistry.

'Multi-centre quantum chemistry' investigates the delicate electronic structures that result when open shells on two or more electronic centres interact. The project consists or (i) methodological developments, (ii) computational applications, (iii) in relation to experimental studies. The interaction schemes for open shells involve tensorial techniques for evaluation of exchange potentials and ab initio calculations within the CASSCF approach: CASPT2, CASDI, CASDI_LOC, NEVPT2, AIMP. Topical molecular systems for detailed computations are cyano- and ecetylido (C2R) complexes, that are universal building blocks of magnetic clusters, small unsaturated oligoclusters and binary iron-sulfur clusters, metallo-proteins in different spin states, and poly-radicals, poly-cations, and conducting polymers that bear a relationship to the multi-centre theme. The applied parts concern the study of metal centres as probes for solvent effects in ionic liquids, and the kinetic study of (photo-)reactive processes in the atmosphere of the Earth and of Titan. The project also contains a prospective study of multivariate molecular dynamics simulations of the mechanisms of multi-exponential fluorescence decay of Tryptophan in proteins.

Keywords:Tryptophan fluorescence, Titan's atmosphere, Metallo-proteins, Exchange interactions, Molecular dynamics, Ionic liquids, Magnetic clusters, Quantum chemistry

Disciplines:Medicinal and biomolecular chemistry, Molecular and cell biology, Plant biology, Systems biology, Biophysics, Condensed matter physics and nanophysics, Theoretical and computational chemistry, Other chemical sciences, Inorganic chemistry