Molecular dynamics simulation for studying material properties and molecular systems (Water Desalination, Drug Design and Delivery, and Biomaterials)

Application of quantum mechanical calculations and density functional theory (DFT) in molecular structure and properties analysis

Interdisciplinary studies on nanomaterials, especially boron nitride, carbon, and SiC nanotubes

Modeling and simulation of hydrogen and gas adsorption in nanostructured and porous materials

Investigation of the structure, stability, and properties of two-dimensional materials such as molybdenum disulfide (MoS₂) and nanoribbons

Use of machine learning techniques for simulation and optimization of molecular and nanomaterial properties

Analysis of the effects of defects, structural changes, and loading on the magnetic and electronic properties of nano and 2D materials

Simulation and study of phase transitions and thermal behavior in polymer nanostructures and composite nanomaterials