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 currently 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).
- 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
- 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.