Next May 30th, Professor Fernández will explain three key aspects of importance in hydrogen transfer reactions with multiple transition states, i.e., molecular flexibility, torsional anharmonicity and quantum effects. He uses a new version of variational transition state theory (called multi-path MP-VTST) together with a two-dimensional non-separable methodology for torsional modes, in order to study the isomerization of vitamin D and the H + ethanol hydrogen abstraction reaction.
CECAM (Centre Européen de Calcul Atomique et Moléculaire) was founded in Paris in 1969 by Dr Carl Moser. It is devoted to the promotion of fundamental research on advanced computational methods and to their application to important problems in frontier areas of science and technology.
