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![]() Centre for Information Technology in Chemistry
Research activities: - Use professional softwares such as MOPAC, Huckel, HyperChem, Gaussian to do organic and inorganic analyses, most focus on: relationships of structure of molecules and physical, chemical and biological properties. - Chemical software programming: some softwares launched are MD99, RECDYN and SQUARED. -Training courses: applications of informatics in chemistry, programming for chemical problems and documentation of chemistry. Interests: - Molecular dynamic simulations -Fractal and Monte-Carlo simulations for some chemical processes: solid growth, heterogenous catalysis and polymerization. - Quantum chemistry calculations -
QSAR - molecular quantum structure and bioactivities relationships.
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