About

Research Associate, 

Department of Chemical Engineering, 

IIT Delhi

Theoretical investigation on the static and dynamic solvent effects in biomass upgrading

Previous Positions:

Postdoctoral Fellow (2018-2022)

Department of Chemical and Biological Engineering, 

Drexel University, Philadelphia, USA.

The research area broadly focuses on theoretical and computational Chemistry. Free energy calculations classical and ab-initio molecular dynamics. 

(Right) Effect of solvent in acid-catalyzed reaction of Lactones. (Left) Network of saddles and minima in 4D free energy surface Ala3.

• • Research Associate (Aug 2022-)                        Department of Chemical Engineering, IIT Delhi

  • Postdoctoral Research (May 2018- July 2022), Department of Chemical and Biological Engineering, Drexel University, Philadelphia, Pennsylvania, USA

  • Ph.D. in Chemistry (July 2012 - May'18), Department of Chemistry, Indian Institute of Technology Delhi, New Delhi, India

  • M.Sc. in Chemistry (2010-12), University of Delhi, New Delhi, India

  • B.Sc (2007-10), Kanpur University, Uttar Pradesh, India                           

Classical molecular dynamics simulations

• • Alkanes, Fuels and additives, Ionic liquids

  • Thermodynamic and structural behavior

  • Enzyme-Ligand Unbinding

Ab-initio molecular dynamics simulations (Car-Parrinello)

• • Biomass-conversion

  • Reaction Mechanisms

Free energy calculations using:

• • Umbrella Sampling

  • Metadynamics

  • Constrained MD

Free energy paths optimization using:  

• • Zero Temperature String Method

  • Finite Temperature String Method10.1039/C4CP03074E

  • Climbing Multistring Method

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