Quantum Simulation of Molecules Lab
We use quantum chemistry, quantum dynamics and quantum computing to understand how electrons, spins and nuclei together decide the behaviour of molecules.
Led by Prof. Sabyashachi Mishra · Department of Chemistry, IIT Kharagpur
Research All research →
01Spin-state chemistry and molecular magnetismSpin crossover, magnetic anisotropy and single-molecule magnets in transition-metal complexes.
02Molecular spin qubitsSpin–vibrational coupling and spin relaxation in molecular qubit candidates.
03Vibronic and spin–orbit couplingQuantum dynamics behind photoelectron spectra, luminescence and fluorescence quenching.
04Quantum computing for chemistryVariational algorithms for molecular ground states and quantum dynamics on near-term hardware.
05Enzyme mechanismsQM/MM and MD simulations of enzyme catalysis, mutations and inhibitor design.
06Functional materialsElectronic structure for semiconductors, energy storage, photocatalysts and sensors.
Join us
We welcome enquiries from students interested in PhD, MS and BS projects, and from postdoctoral researchers, in quantum chemistry, quantum dynamics and quantum computing.
Please write by email with your CV and a short note on your interests.
Contact
Department of Chemistry, IIT Kharagpur
Kharagpur 721302, West Bengal, India
Emailmishra[at]chem.iitkgp.ac.in
Phone+91-3222-282328