Our research focus on investigating chemical phenomenon by using computational and theoretical approaches at classical and quantum mechanical levels. We also develop a new method and model for designing new materials and molecules.
Current research topics:
Current research topics:
- Molecular dynamics simulations for Liquid Systems, including proton transfer, electrolyte chemistry, etc.
- Molecular dynamics simulations for Li-ion and Na-ion batteries development.
- Excited state calculations at density-functional tight-binding and density-functional theory levels.
- Computational Molecular and Material Design Environment (CMMDE) code, a set of Python code to decrease the barrier of learning computational chemistry.
- Homogeneous and heterogeneous catalysts designs via computational approach.
- Biomolecule simulations and drug discovery.
