About us
We are a group of theoretical Chemists interested in structure and dynamics of various liquids (supercooled water, ionic liquid and many more) and biomolecules. We use computer simulation as our tool of investigation. Our key objective is to build a connection between various experimentally observed properties of various complex liquids and biomolecules with molecular structure and dynamics   

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Recent Graphical Abstracts

Recent Updates

Few Recent Publications


Dubey et al. J. Phys. Chem. B  2020 (doi.org/10.1021/acs.jpcb.0c07318)


Dubey et al. Chem. Phys. Lett. 2020, 755, 137802


Erimban et al. J. Phys. Chem. Lett.  2020, 11, 7709.

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Erimban et al. Phys. Chem. Chem. Phys  2020, 22, 6335-6350



SERB-Early Career Research Award (Ongoing)


DST-INSPIRE Ph.D. Fellowship to Shakkira (Ongoing)

We are hiring!! Please contact us for a possible Ph.D./Postdoc. position in Theoretical Physical Chemistry!!

Molecular Dynamics Simulation Group We try to think like a molecule