Inorganic and Theoretical Chemistry

QIT 2014

Inorganic and Theoretical Chemistry

Principal Investigator

Maria Jose CalhordaMaria José Calhorda Full Professor, PhD Instituto Superior Técnico (1980)
+351-217500196 (ext 28551)


Our group combines complementary experimental and computational approaches to chemistry and biochemistry.

We develop new organometallic complexes and materials (porous solids, nanoparticles and ionic liquids) to obtain new homogeneous and heterogeneous catalysts, aiming at improving selectivity, namely enantioselectivity, in industrially relevant reactions. We also immobilize bioactive compounds to get new non-leaching bioactive polymeric materials to protect surfaces against biofouling. Functional nanomaterials and devices of magnetic molecules based on spin crossover complexes of Fe(II), Fe(III), Mn(III), Cu(II), etc. to provide polymeric, amphiphilic or nanocrystalline environments are being synthesized, as well as materials for electrochemical CO2 reduction. Bioactive natural products from Portuguese marine sponges are isolated and characterized and their associated microorganisms are used to develop new drugs for ageing diseases and cancer.

Computational studies, based on DFT and TDDFT methodologies, are performed in order to understand reaction mechanisms and properties of molecules and materials and improve the efficiency of functionalized materials. Bioactive organometallic complexes and polyoxometalate derivatives involved in catalytic processes with biomolecules are studied computationally in order to improve their performance. With the help of molecular modeling and simulation, we are interested in the study of the dynamic properties of biomolecules, in particular, their dependence on pH, and how this dependence relates with disease.