Areas of Research Interest:

Theoretical and computational chemistry particularly, Statistical mechanics of macroionic solution, Integral equation theory of fluid, Molecular modeling & simulation, Electronic structure calculations, Quantum-Classical Calculations in studying Enzyme function, Secondary Interactions in Chalcogenides, Atom-transfer radical polymerization.

Current Interest: Simulation of soft condensed matter (colloids, ionic liquids etc) and fluids, First principle study of enzyme & enzyme mimetics, Integral equation theory of classical fluid.

PhD Candidates:

• Khusboo Dubey (2020PHXP0015G), Computational investigation of Amino Acid Based Ionic Liquids for CO2 capture.  (Ongoing, since Oct-2020, Title Approved: Apr-2022). 
• Shubham Bajpai(2019PHPXP0052G), Computational study of some naphthalene peri-chalcogenide systems. (Ongoing, since Jan-2020, Title Approved: Apr-2022). 
• Chari Vishnu Rama(2018PHPXP0441G), Computational Investigation of some Chalcogen Containing Compounds (Ongoing, since Jan-2019, Title Approved: Jul-2021).
• Gregory A. Anderson(2016PHXF0301G), Computational Studies of Haloperoxidases: Understanding their Catalytic Mechanisms and Regiospecificity as well as Identifying Potential Artificial Enzymes, (Awarded: July 2023, Co-Supervisor: Prof. Ravi Gomatam, Bhaktivedanta Institute, Mumbai).
• Uday Kumar Padidela (2012PHXF0406G), Effective Interactions and Properties of Model Colloidal Suspensions: Integral Equation Theory and Molecular Dynamics Simulation Study. (Awarded: February 2019).
• Chetana Anand Deoghare(2010PHXF0435G), Experimental and Theoretical Studies on Reversible Deactivation Radical Polymerization of N-arylitaconimides with Methyl Methacrylate. (Awarded: March 2018, Co-supervision with Dr. Rashmi Chauhan as supervisor).

MSc Thesis Candidates:

• Ravi Yogesh(2006B2A4474G), MD Simulation study of micellization of the non-ionic surfactant alkyl ethoxylate, April 2011.
• Udit Dhawan(2009B2A4493G), MD simulation study of interactions in nanoparticles, November 2013.
• Kaley Nisheal Michael(2009B2TS571G), Computational study of some organochalcogens, December 2014.
• Sagar Verma(2012B2A7629G), QSPR Study on Solubility of Organic Compounds in Supercritical Carbon Dioxide, April 2017.
• Talluri Ankit Roshan(2017B2A30595G), Prediction of Solubility of Carbon Dioxide in Ionic Liquids using Neural Networks, May 2022.

Undergraduate Project Candidates:

                Mentored 100+ projects under various project category of BITS, viz. Special Project, Computer Project, Study Project, Design Project.