Duration: 6 Hours

Usage of Computational methods based in first principles (DFT) is of high relevance when understanding fundamental properties of advanced materials, mainly the electronic structure. In this tutorial, participants are going to learn on basic steps to achieve molecular modeling when calculating electronic structure using commercial software and open access code. Some cases of study that includes molecular modeling in asphaltenes, low dimension 2D catalytic materials and mechanical properties of nanoparticles are going to be covered during tutorial session as well data interpretation for BS, DOS, Partial DOS, HOMO-LUMO, Powder XRD and IR. Additionally, all participants are going to be invited to collaborate with instructors on computational methods in materials.


  • Electronic Structure and Catalytic Reactivity of 2D Catalytic Materials
  • Electronic Structure and Properties of Asphaltene Molecules
  • Mechanical behavior of Metal Nanoparticles using computational methods