研究领域

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Current research projects include: The optimization of transition state structures in elementary reaction steps of importance for homogeneous catalysis. Studies of the corresponding reaction paths by intrinsic reaction coordinates. The dynamics of molecules chemisorped on metal surfaces. The influence of relativity on the chemical bond and the periodicity of the elements. First principle calculations of response properties such as frequencies, NMR and ESR parameters. Modelling of steric bulk and solvation effects in elementary reaction steps. Fundamental studies of density functional theory. Computational methods (Molecular Orbital Theory) developed here and elsewhere are used extensively as a tool in studies of catalytic processes and reactive intermediates. The development of new computational methods are currently under way. The methods are based on density functional theory. Of special interest are methods that will calculate NMR and ESR parameters, vibrational frequencies and harmonic force fields. Techniques that will simulate solvents and steric bulk of ligands are also of interest.