Multiscale Molecular Modelling
       Catalysis, Energy, and Data-driven Research

  • Principal Investigator


    • For prospective research students, who wish to join this vibrant group - If you have CSIR/UGC-JRF fellowship; you can join the group throughout the year.

  • Research scholars

      • Mona Kumari [2023]
      MSc: IIT BHU
      Area: CO2 capture and electrochemical reduction       		Nicholas Thongbam [2023]
      MSc: NIT Manipur
      Area: Multidimensional vibrrational spectroscopy
      Pratik Nilaram Kalode [2023]
      CSIR-JRF
      MSc: Savitribai Phule Pune University
      Area: Electrocatalytic water splitting reactions       		Deewan Singh Teja [2022]
      CSIR-JRF
      MSc: Chaudhary Charan Singh University, UP
      Area: Nitrogen reduction reaction (NRR)
      Koushik Makhal [2022]
      PMRF
      MSc: IIT Delhi
      Area: Liquid Organic Hydrogen Carriers
      		 Surya Babu S [2021]
      MTech: SRM Inst. Sc. and Techn.
      Area: Metal-CO2 battery
      Joint ID PhD program with
      Prof. C. S. Sharma
      Bibhuti Bhusan Behera [2021]
      MSc: Utkal University
      Area: Metal-O2 chemistry
      		 Ritesh Goutam Nayak [2020]
      MSc: Central University of Karnataka
      Area: Electrolytes beyond Li-ion battery
      Rachita Panigrahi [2020]
      MSc: Veer Surendra Sai University of Technology
      Area: Ionic transport in Electrodes



  • Alumni

  • PhD
    Dr. Adyasa Priyadarsini [2018-2023]
    Thesis: Computational Catalytic Studies of Oxygen Evolution Reaction on Heterosurfaces
    Publication: 15
    Postdoc, Florida A&M University, USA

    Dr. Aritri Biswas [2017-2022]
    Thesis: Molecular Dynamics Simulation-guided Spectroscopy of Infrared Probes Assessing Structure and Dynamics of Ionic Liquids
    Publications: 17
    Present: Postdoc, University of Wisconsin-Madison, USA

    Dr. Koteswara Rao Gorantla [2016-2021]
    Thesis: First Principles Molecular Dynamics Studies of Mechanistic Insights into the Catalytic Oxygen Evolution Reactions
    Publications: 17
    Present: Postdoc, Michigan Technological University, USA

    Dr. Thejus R. Kartha [2017-2021]
    Thesis: Structure and ion transport in electrolytes for energy storage devices from classical molecular dynamics simulations
    Publications: 7
    Present: Assistant Professor, INSOFE, Hyderabad

    Dr. Sathish Dasari [2016-2021]
    Thesis: Ionic Liquids as Alternative Solvents to Assess the Structure and Dynamics of Bio-relevant Molecules from Advanced Sampling Methods
    Publications: 10
    Present: Postdoc, University of Waterloo, Canada

    Dr. Dhileep N. Reddy [2015-2020]
    Thesis: Computer Simulations of Structure and Dynamics of Ionic Liquids and their Mixtures with Molecular Solvents
    Publications: 15
    Research excellence award in 2021, IITH
    Present: Postdoc, University of Tokyo, Japan

    Dr. Sohag Biswas [2013-2017]
    Thesis: Computational study of structure, dynamics and spectral signature of water molecules around neutral and charged solutes
    Publications: 16
    Present: Postdoc, University of California, Riverside, USA