Simulação Computacional e Modelação Multi-escala


coordenador do grupo

José Richard Baptista Gomes


objectivos gerais

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.

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