TIFR
Department of Chemical Sciences
School of Natural Sciences

Theoretical/Computational Chemistry

Theoretical/Computational Chemistry

Theoretical and computational research in the department combines concepts from classical, quantum, and statistical mechanics with high performance computational methods to study molecular/biomolecular properties and reactions. The department possesses state-of-the-art computational resources including a 192 core 5 teraflop IBM cluster and plans to add a 256-core blade cluster with GpGPU computational resources within the year. 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 studies on biomolecular structure-function relationships, spectroscopic properties of molecules, Enzymatic catalysis, charge transfer in biology and through organic frameworks, hard-soft matter interactions, and protein allostery.