Laboratory Introduction

The Computational Chemistry Laboratory in the Faculty of Chemistry provides a foundation for advancing knowledge and research in various fields of theoretical and computational chemistry. Utilizing advanced computational methods and specialized software, the lab enables in-depth studies of molecular behavior, chemical reactions, material design, and property predictions. The lab aims to train skilled researchers, expand the frontiers of knowledge, and offer innovative solutions to scientific and industrial challenges.

Key Software Tools: Gaussian, VASP, Quantum ESPRESSO, Materials Studio, GROMACS, LAMMPS.
Hardware Facilities: High-performance parallel processing systems and computational servers.

Research Areas

Catalyst Modeling and Design:

• Advanced catalyst design for heterogeneous and homogeneous reactions.
• Mechanism studies and performance prediction using DFT and QM/MM methods.

Computational Materials Science:

• Designing and analyzing nanomaterials, 2D materials (e.g., graphene, MXene), and smart materials for industrial and innovative applications.
• Predicting electronic, magnetic, and mechanical properties for material optimization.

CO₂ Capture and Conversion:

• Designing novel materials for CO₂ capture and storage.
• Investigating catalytic mechanisms for CO₂ conversion into valuable fuels and chemicals.

Renewable Energy and Energy Storage:

• Designing efficient materials for solar cells (e.g., perovskites).
• Simulating electrochemical processes in batteries and supercapacitors.

Molecular Dynamics (MD) Simulations:

• Exploring molecular behavior over timescales ranging from nanoseconds to microseconds.
• Studying dynamic stability, structural changes, and energy transfer mechanisms.

Pharmaceutical Chemistry and Bioactive Molecule Design:

• Designing and optimizing new drug compounds using docking methods.
• Simulating molecular interactions between drugs and biological receptors.

Biomolecular Structure and Reaction Studies:

• Investigating the structure of proteins, enzymes, and nucleic acids using quantum chemistry and MD methods.
• Examining biochemical mechanisms and predicting the impact of structural changes on biological functionality.

Intermolecular Interactions and Surface Chemistry:

• Studying molecular adsorption on surfaces and nanostructures.
• Investigating surface catalytic processes and electrochemical reactions.