Our group began its activities when Prof. Miguel San-Miguel moved from Spain to Brazil in 2015, since then we've been working with computational simulations in order to study electronic and physical properties of materials, which can be already known or newly proposed ones. Those materials are also the main focus of other experimenters research groups which we take part in strong collaborations. We like to be in close relation with our experimenter friends, you can find why here.

Our group also takes part in one of the Research, Innovation and Dissemination Centers (CEPID) of São Paulo Research Foundation (FAPESP), the Functional Materials Development Center (CDMF). Scholarships offered by those research centers focus on nanomaterial studies developed at CDMF in São Carlos, São Paulo state, Brazil.

We like to compute things. We are keen on computational tools that deal with condensed matter, most of them employ first principle methods, but also we get involved with classical molecular mechanics very often. Currently, our group splits into two main nerd types, the ones who likes to use closed source applications, and the ones that take fun into open source applications (they really like it).

We can understand the main interests of our group as listed:

• - Computational simulation methods (QM, MM, and QM/MM) applied to study structural and electronic properties of surfaces and bulks related to functional materials;
• - Characterization of physical and chemical properties of materials through first principles methods;
• - Development and application of art state computational methodologies applied to Materials Science;
• - Metal nanoparticles growth from electron/laser beam irradiation ;
• - Theoretical insights into heterogeneous catalysis;
• - Electronic studies of condensed matter;
• - Surface chemistry;
• - Catalysis.

We already got used to some softwares, but we encourage our group to go beyond and try to learn new tools. Currently, we work with:

• - The Vienna Ab Initio Simulation Package (VASP)
• - Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (Quantum-ESPRESSO)
• - GPAW (GPAW);
• - Large-scale Atomic/Molecular Massively Parallel Simulator (LAMPS);
• - The DL_POLY Molecular Simulation Package (DL POLY).

Our group also has lots of homemade scripts in different programming languages. Currently, our group has that kind of nerd people who likes to deploy any scripts in shell, Fortran, and Python programming languages.