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SMART-DUT Lab is a leading research hub dedicated to the application of Computational Chemistry, Quantum Simulation, and Artificial Intelligence (AI/Machine Learning) in the design of advanced materials. We aim to tackle core challenges in energy and environmental sectors amidst the global energy transition and Industry 4.0. By leveraging high-performance computing, we accelerate the discovery of materials from the atomic level, moving beyond traditional and costly trial-and-error experimental methods.
Catalysis & Sustainable Fuels
Focuses on designing high-efficiency nano-catalysts, Metal-Organic Frameworks (MOFs), and 2D materials.
Key Topics
• Green Hydrogen production.
• CO2 conversion & utilization.
• Advanced petrochemical refining.
Energy Storage & Surface Engineering
Dedicated to developing next-generation electrode materials for advanced batteries and supercapacitors.
Key Topics
• High-capacity Li-ion/Na-ion batteries.
• Smart anti-corrosion coatings for Oil & Gas.
• CO2 & H2 storage materials
Bio-active & Antioxidant Materials
Utilizes quantum simulations to decode the mechanisms of natural antioxidants and bio-active compounds.
Key Topics
• Radical scavenging kinetics.
• Molecular docking for drug discovery.
• Bio-inspired nanostructures.
AI-Driven Material Discovery
Pioneering the integration of Machine Learning (ML) and Artificial Intelligence (AI) into materials science.
Key Topics
• High-throughput material screening.
• Property prediction via deep learning.
• Materials Genome databases.
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