Gas separation

My present research interest focuses on the study of the electronic and structural properties of porous materials such as zeolites and metal organic frameworks (MOFs) for gas separation by employing a combination of first principles and classical methods. Currently, I am working on the computational design of optimum materials for carbon capture within two novel families of MOFs: photoactive MOFs and spincrossover MOFs. This project is currently being funded by the ComputationalCarbonCapture-ANR (National Research Agency in France) and it is in collaboration with Dr. Claudio Attaccalite (CNRS Marseille) , Dr. Li-Chiang Lin (MIT) and Prof. Jihan Kim (KAIST Korea).

Other projects

  • Understanding of the electronic properties of vacancy-doped high TC superconductor using DFT and DFT-NEXAFS spectroscopy
  • Structure and thermodynamics of calcium and magnesium carbonates
  • Electronic structure of high Tc superconductor (YBCO)

Previous research

  • Development of an efficient first principles method based on the Virtual Crystal Approximation to determine the atomic structure of crystals with substitutional disorder (e.g. oxynitrides, perovskites, borocarbides).
  • Elastic and strain-induced properties of functional oxides (e.g. Giant Magneto-Resistance compounds).
  • Structural and electronic properties of alkali metal doped fullerenes (Rb6C60 and Cs6C60); Polymerization process of C60.
  • Structural properties of liquid Ga and Bi under pressure.