TIFR
Department of Chemical Sciences
School of Natural Sciences

Theoretical/Computational Chemistry

Theoretical/Computational Chemistry

Research in theoretical and computational chemistry combines concepts from classical, quantum, and statistical mechanics with high performance computational methods to study molecular/biomolecular properties and reactions. The department possesses High Performance Computing (HPC) resources including a 350 core 20 Teraflop cluster with General purpose Graphics Processor Unit (GpGPU) capabilities. Students participating in the theoretical and computational chemistry program have the opportunity to learn computational methods such as atomistic/coarse grained molecular modeling, classical molecular dynamics simulations, quantum-mechanics molecular mechanics (QM/MM) simulations, and electronic structure calculations. Emphasis is also placed on learning quantum/statistical formalisms to serve as a foundation to interpret and to extend experimental data. Areas of research include the development of highly accurate electronic structure methods, computational models to describe electron transfer reactions in biology and organic molecules, and quantitative metrics to capture biomolecular structure-function relationships. Researchers are also studying diffuse anionic states of molecular clusters and the spectroscopic properties of molecules