1. Design and optimization of catalysers for enantioselective processes via quantum-mechanical calculations.
Computational chemistry can predict with reasonable precision the enantiomeric excess of homogeneous catalytic processes and the effect of a modification to the catalyser. More information.
2. Modeling of silica supported catalyst as an additional tool for catalyst characterization and optimization.
Silica is the most common support in heterogeneous catalysis and due to its amorphous nature very few theoretical groups have developed realistic enough model for catalyst characterization. Catalyst characterization is difficult from experiments due to the low catalyst concentration and the amorphous nature of the support. We have developed a modeling strategy which is applicable to any other related system containing silica as support. More information.
3. Polymorphism prediction in crystalline systems
We have developed a powerful computational tool to predict and optimize the most likely crystalline structure of a molecule or co-crystal. More information. More information.
4. Simulation of Materials and Surface Chemistry
This research line investigates different heterogeneously catalyzed chemical reactions that are relevant either to chemical industry or to environment. We also study the properties of nanoclusters of technologically important inorganic bulk material sand nanostructures and materials formed by their assembly through use of a variety of theoretical approaches.
It is nowadays well-known that the presence of defects and impurities controls many properties of solid materials. The existence of impurities, mainly transition metal ions, in several materials, like oxides and halides, change the optical, magnetic and electric properties of the host system. These changes open the possibility to use these materials in several technological applications like electronic devices or solid state lasers.
5. Molecular Modelling of Catalytic Systems: structure and functional design
Computational modeling has had a substantial impact on the homogeneous catalysis as the catalytic cycles tend to be complicated processes with several steps of difficult experimental characterization but at the same time are purely molecular processes (without solid phase) so the modeling is feasible although often computationally expensive. A process catalyzed homogeneously is usually fast and therefore the intermediates involved are difficult to characterize. Computational chemistry can be the only way to access a detailed knowledge of the mechanism of the reaction, a cornerstone of the information in the optimization and design of new processes and catalysts. More information.
High-level calculations of materials and reactions relevant for heterogeneous catalysis currently occupy one of the central positions in this area of research and technology. Using powerful fast computers one can computationally treat very realistic models and obtain in rather inexpensive way crucial complementary data on various catalytic systems, which are hardly (if any) available from experiments alone. More information.
6. New catalysers based in Gold Nanoparticles
We are able to model reliable the structure and reactivity of isolated AU nanoparticles. More information.