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Simulação Computacional e Modelação Multi-escala
coordenador do grupo
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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A Química das Coisas
Chemistry@ua '03 > '07 : highlights 
Emerging trends in smart nanocontainers for corrosion applications
Water Gas Shift Reaction Promoted by Bimetallic Catalysts: An Experimental and Theoretical Overview
Characterization of Microplastics by Raman Spectroscopy
Extraction, Characterization, and Use of Carrageenans
Characterization of Microplastics by Raman Spectroscopy
Gas‐Organic and Gas‐Inorganic Interfacial Effects in Gas/Adsorbent Interactions: The Case of CO2 /CH4 Separation
Calculation of NMR Tensors
Chapter 7 - Morphological, Cytological and Chemical Analysis of the Heterosporous Gigartina pistillata 
Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?
Making Periodic Mesoporous Organosilicas Functional Materials 
A Comparative Analysis of Carrageenans Produced by Underutilized versus Industrially Utilized Macroalgae (Gigartinales, Rhodophyta) 
Chapter 7 - Analysis by Vibrational Spectroscopy of Seaweed Polysaccharides with Potential Use in Food, Pharmaceutical, and Cosmetic Industries
Density functional treatment of interactions and chemical reactions at surfaces 
