Molecular Scalar Fields; Molecular Clusters; Ab initio treatment for large molecules; High Performance and Parallel Computing

Biological Systems (essentially proteins); Supramolecular Self-assembly; Room Temperature Ionic Liquids (RTIL); Framework Solids

Photochemistry; Thermoelectric Materials; Homogeneous and Heterogeneous Catalysis; Energy Storage and Harvesting

Theoretical Chemistry, Many-body electronic structure theory

In-silico drug designing, Computational simulaions, High-performance computing

Computational chemistry to study chemical molecules and reaction mechanisms, biomolecular simulations to investigate DNA, RNA, proteins and protein interactions and computer aided drug design

Computational exploration of Prebiotic reactions; Structural evolution of atomic and nanoclusters; developing automated workflows to study complex reactions

Membrane Biophysics; Theoretical and Computational Chemistry; Structural Biology

Small molecule activation; Noncovalent interactions; Ziegler-Natta catalysis

ML and DL approaches for Druggability prediction; QM fragmentation based approaches for Druggability prediction; Parallel virtual screening in HPCs and GPUs for accelerated drugs discovery; Flexible docking assisted Drugs discovery

Quantum computing, AI/ML, big data, high-throughput computing, cloud computing, Drug designing

Computational simulations of materials to understand, design and predict various physical and chemical processes at multiple length scales, to understand, design and predict various physical and chemical processes at multiple length scales

Application of porous media models in energy transition; Multiscale model development of battery degradation, sizing, optimization

Carbon dioxide Capture and Sequestration, Methane Adsorption and Storage, Selective Polymorphism of Active Pharmaceutical Ingredients Heterogeneous, Nucleation Mechanism, Forcefield Development

Material modeling and simulation, Adsorption and separation, Force-field generation, Thermodynamics, Molecular simulation

Molecular recognition and signalling Allostery, Role of water mediated interactions in biology and chemistry, Protein misfolding and aggregation, Nucleation and growth in the context of phase transition like phenomena, Free energy calculations