I specialize in theoretical condensed matter physics and computational materials science, focusing on the structural, electronic, optical, and transport properties of nanostructured systems using density functional theory (DFT), with an emphasis on chemical reactivity, bonding, and structure–property relationships. My research involves the design of novel materials for nanoelectronics and optoelectronics, with applications in UV absorption, solar cells, as well as nanoscale energy storage and conversion systems, including capacitors, battery anodes, thermoelectrics, and gas sensors. A major thrust of my work is the computational design of advanced photo- and electrocatalysts for sustainable energy applications, including the Hydrogen Evolution Reaction (HER), Oxygen Evolution Reaction (OER), Oxygen Reduction Reaction (ORR), Nitrogen Reduction Reaction (NRR), and carbon dioxide reduction (CO₂RR), addressing challenges in clean energy and carbon neutrality. In addition, I investigate polymeric materials, composites, and functional membranes for enhanced efficiency and sustainability in petroleum and energy-related industries. I integrate DFT with materials informatics, artificial intelligence, machine learning, and large language models (LLMs) to accelerate materials screening and catalyst optimization, and contribute to open-access materials databases and Python-based libraries that enable experimental researchers to efficiently identify and tailor materials for targeted applications.
Relevant Skills:
v Familiar with Machine Learning Algorithms and Large Language Models.
v Familiar with Linux and Windows operating systems.
v Experienced in FORTRAN and Python programming languages.
v Experienced in GAUSSIAN, SIESTA, QUANTUM ESPRESSO, QUANTUM ATK and VASP DFT codes.
v Experienced in Gollum code for thermoelectric calculation.
v Experienced in cluster computing and parallel installation of DFT codes.
Experienced in visualization tools like GaussView, Virtual Nano Lab, Vesta, Multiwfn, XCrySDen, Open Babel, Avogadro, etc.