Bifocal Quantum Chemistry.

Quantum chemical computations on extended and/or composite molecular systems pose many challenges, not only because of size limitations, but also because of configurational degrees of freedom. The project aims at the combination of local and delocalized discriptions to successfully treat these challenging systems. The term bifocal refers to an approach where the regional and global aspects are interlocked and the description requires a dual perspective, where the quantum chemical method words as a bifocal lens. As such, the bifocal approach goes beyond a pure fragment based strategy where the system is constructed as a mere superposition of its parts. It is also distinguished from a multiscale strategy, where different approximations are used at different scales. The shared knowledge of quantum-chemical techniques is used to tackle multifaceted problems of actual chemical interst. The selection of the applications is determined by existing collaborations with experimental groups both at KULeuven and abroad. Three themes will be addressed: magnetis interactions in coordination complexes of transition-metals and lanthanides; electronic structures of metal clusters; and reaction mechanisms in prebiotic chemistry and molecular dynamics of proteins.

Keywords:Lanthanides, Molecular dynamics, Computational, Prebiotic, Quantum chemistry, Transition metals, Molecular

Disciplines:Theoretical and computational chemistry, Other chemical sciences, Biochemistry and metabolism, Systems biology, Medical biochemistry and metabolism, Condensed matter physics and nanophysics, Inorganic chemistry