Computer Simulation and Multiscale Modeling


group coordinator

José Richard Baptista Gomes


general aims

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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