In this theoretical research project we will use several dynamical approaches (from Quantum Dynamics to Classical Dynamics, passing through Variational Transition State Theory) to study some problems of Molecular Chemistry and Molecular Biology. All these problems need to take into account the nuclear motion in a suitable way. The concrete objectives can be classified into 4 main groups:1) Study of ultra-fast chemical reactions (on the picoseconds or femtoseconds time scale) in excited electronic states; 2) Atmospheric chemistry: study of the catalytic cycles of ozone depletion in the stratosphere, of reactions of compounds containing sulphur and of reactions between chemical species in excited vibrational states; 3) study of ultra-fast processes in biological systems in excited electronic states; and 4) Enzyme catalysis: calculation of the rate constants of several enzymatic reactions
|Effective start/end date||1/12/02 → 1/12/05|
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