Computational Materials Science and Chemistry
Principal Investigator (PI)
Juarez Lopes Ferreira da Silva – USP – São Carlos Institute of Chemistry – email@example.com
Ataualpa Albert Carmo Braga – USP – Institute of Chemistry – firstname.lastname@example.org
Ronaldo Cristiano Prati – UFABC – email@example.com
See publications list.
The CMSC division combines the expertise of young researchers located in the most prestigious institutions of São Paulo state to deliver cutting-edge solutions for for the field of new energies. The division is focuses mainly on four research lines, namely, (a) methane conversion to new products, (b) CO2 capture and reduction to new products, (c) photons to electrons based on photovoltaics materials and (d) energy storage based on batteries and supercapacitors. Our expertise spreads from ab initio quantum-chemistry, to density-functional methods, ab initio and classical molecular dynamics, coarse-graining simulations, standard Monte Carlo for thermodynamic properties, basin-hopping Monte Carlo for global optimization of finite-size particles, parallel tempering Monte Carlo to explore phase-transition at finite size particles, kinetic Monte Carlo to simulate large-time scale phenomenons such transition-metal electrochemical deposition on solid surfaces and batteries flows and, finally, computational fluid dynamics to address the dynamics of ionic fluids.