Prior to joining as the Director, he headed the Molecular Modelling Division at the CSIR Indian Institute of Chemical Technology in Hyderabad, India.

Subsequently, he moved to Israel to carry out his first postdoctoral studies (1994 – 1996) with Prof. Sason Shaik in Hebrew University where he majorly focused on valance bond modelling and electronic transfer reactions.

In 2002 he moved to CSIR – Indian Institute of Chemical Technology, Hyderabad where he served for almost two decades and made fundamental contributions in supramolecular chemistry which itself is a highly interdisciplinary areas.

On 19 February 2019, he took charge as a Director in CSIR – North East Institute of Science and Technology, Jorhat, Assam and served their till 10 January 2024.

In the last decade, his group is involved in developing an indigenous software, Molecular Property Diagnostic Suite (MPDS),[16][17][18] which aims to strengthen the computational drug discovery, and thereby working towards Aatmanirbhar Bharat.