This multidisciplinary project intends to study very relevant chemical and biological problems of great experimental interest, applying the Born-Oppenheimer approximation (when possible) in its entires extent, that is, determining the electronic structure of the systems being studied, and describing the dynamics of the nuclei. We focus on the nuclear dynamics, using from quantum dynamics (MCTDH) up to classical dynamics, including statistical approximations such as the different versions of the Variational Transition State Therory, trying to develop new methods and applying them, and the already existing methods, to different topics from the chemical reactivity up to the enzyme catalysis and the photo biology."..."
|Effective start/end date||1/01/09 → 31/12/11|
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