Computational and Theoretical Chemistry
                Molecular Dynamics Simulations



    Sponsored Projects: 1.9 Cr
    1. [2013-2016] Molecular dynamics studies of hydrated ionic liquids and their biosolvation nature [CSIR, PI, Completed]

    2. [2013-2016] Electronic, spectral and dynamical aspects of the solvation of neutral and charged solutes from first principles molecular dynamics simulations with a dispersion corrected density functional [DST, PI, Completed]

    3. [2014-2018] First principles approaches to structure, reactivity and spectroscopy of ionic liquids [DST, PI, Completed]

    4. [2014-2017] Amidophosphine Borane as Potential Source for Hydrogen - An Experimental and Computational Approach [MNRE, Co-PI, Completed]

    5. [2017-2021] Hydroxyl group as vibrational reporter of aqueous solutions [DST, PI, Completed]

    6. [2019-2022] Investigation of Ionic Liquids and their mixtures as Alternate Solvents for Biomolecular Structure and Dynamics using Advanced Methods of Computer Simulations [DST, PI, On-going]

    7. [2021-2023] Electrolytes for recharageable batteries [NSM, PI, On-going]