The group main objectives and activities rely on the use of quantum, classical or finite element method approaches for the: - Prediction of porous materials potential for gas adsorption and gas separation; - Analysis of the catalytic mechanisms and potential activity of solid catalysts in chemical reactions of industrial interest (e.g., water-gas shift); - Evaluation of the microscopic interaction mechanisms of solvents with lignocellulosic materials, aiming their optimization for industrial application; - Study of polymorphism in active pharmaceutical ingredients; - Assessment of magnetism, structure, stability and thermodynamic properties of, among other materials, multiferroic oxides, magnetocaloric and permanent magnets, and graphene; - Study of the electronic and optical properties of semiconducting 2D materials; - Investigation of molecular recognition by synthetic and natural biological receptors; - Design of new dyes for dye-sensitized solar cells; - Development of computational models able to perform realistic simulations, and tools to coordinate, manage and analyze large batches of calculations simultaneously. - Predicting the spectra of amorphous and crystalline materials using discrete and periodic DFT calculations.
Water Gas Shift Reaction Promoted by Bimetallic Catalysts: An Experimental and Theoretical Overview J. L. C. Fajín, José R. B. Gomes In Klaus Wandelt (Eds.), Encyclopedia of Interfacial Chemistry - Surface Science and Electrochemistry 2018, 314-318. Elsevier.