Quantum parametric software for chemical processes: theory, development and applications
Fernando Ruette, Morella Sanchez, Alexander Peraza, Victor Sojo,
Stefania A. M. Marcantognini
Laboratorio de Quimica Computacional, Centro de Quimica, IVIC, Caracas,
Venezuela
Lundi 27 septembre 2010,
11h00 Salle RAPHAEL 2&3
site d Ivry-sur-Seine
In this seminar, theoretical foundations and the convenience of parametric
quantum methods (PQM) are discussed. Several applications of PQM to
interstellar catalytic reactions, modeling asphaltene reactions with free
radicals, analysis of surface bonds, zeolite activation, and olefine oxidation
are presented. Preliminary results for new projects are shown: diffusion of
hydrogen atoms on a hydrocarbon flake is studied by using CATIVIC, MOPAC-6,
and DFT programs; a new Monte Carlo code adapted for studying surface kinetics
in small clusters is shown; the possibility of developing new parametric
quantum method (PQM) without empirical parameterization is explored; and
finally, an integrative WEB environment for computational chemistry is also
exposed here.