Vishal Agarwal

Associate Professor

  • Email


  • Office & Lab Phone No.

    +91-512-259-6895 (Office)
    +91-512-259-6372 (Lab)

  • Office & Lab

    NL-II-107 (Office)
    NL-II-107 (Lab)

  • Group Home Page IRINS Profile

Research Interest

  • Catalysis
  • Biofuels
  • Nucleation
  • Gas-Surface and Liquid-Surface Interactions
  • Molecular Simulation
  • Abintio Molecular Dynamics
  • Density Functional Theory
  • Rare-Event Simulations
  • Reaction Rate Theory


  • B Tech, Punjab University, 2003
  • M Tech, IIT Bombay, 2006
  • Ph.D, University of Massachusetts, Amherst, 2012
  • Post-doc, University of California, Santa Barbara, 2012-16

Research Overview

The primary focus of my research group is to develop molecular-level understanding of complex systems in the areas of catalysis, biomass conversion and nucleation; with the ultimate aim of assisting in better design of such processes. We use and develop ab initio quantum chemical, molecular dynamics, monte carlo and rare-event methods to investigate the atomic features that govern the molecular transformations in these processes. We are also developing methods for efficient exploration of potential energy surfaces.


  • Research on molten metals highlighted in Science Daily, Amar Ujala, Green Car Congress, Research Matters and Chemistry World.
  • Ramanujan Fellowship, 2017.
  • Research on cellulose decomposition highlighted in BioBased Digest and North American Clean Energy.
  • RG Madhudhane M. Tech. Best Masters Research Thesis Award, IITB, 2006.
  • 1st Prize in Technical Paper Presentation, Eureka-2002, PU, 2002.


  • M Dinachandra Singh, Deepak Kumar Gorai, Kumar Brajesh, Pragati Singh, Vishal Ranawade, Ajay Vijay Shinde, M Jareer, Raju Gupta, Ashish Garg, Vishal Agarwal, Kanwar S Nalwa, Ruthenium doping of NASICON electrolyte augments the performance of solid-state sodium-ion batteries, Chemical Engineering Journal, 489, 151330 (2024).
  • N Surya R, SK Bhagat, H Metiu, V Agarwal, Activation of Methane in Vapor and Molten Sodium Catalyst, Journal of Physical Chemistry C 128, 8, 3233–3241 (2024).
  • AL Bose, S Ramteke, G Deo, V Agarwal, Structures and reactivity of monomeric MoOx moieties supported on ZrO2 (111) slab: A DFT study, Journal of Catalysis, 429, 115267 (2024).
  • SK Dutta, B Singh, H Metiu, V Agarwal, Increase of the Catalytic Activity of Molten Salts by Doping: Methane Activation, J. Phys. Chem. C, 128, 1, 123–128 (2024).
  • Aditya Goyal, Vishal Agarwal, Rate-Enhancing Role of Water in H-BEA and Sn-BEA for Keto–Enol Tautomerization of Acetone: A DFT Study, The Journal of Physical Chemistry C, 127 (46), 22618–22628 (2023).
  • A. Lal Bose, V. Agarwal, Oxygen Healing and CO2 /H2 /Anisole Dissociation on Reduced Molybdenum Oxide Surfaces Studied by Density Functional Theory, ChemPhysChem: e202200510(2022).
  • S. K. Dutta, S. Ghosh, H. Metiu, V. Agarwal, Nascent Decomposition Pathways of CH4 Pyrolysis in Gas Phase Metal Halides, Journal of Physical Chemistry A, 126, 5900 (2022).
  • S. K. Dutta, V. Agarwal, DFT study of phenol alkylation with propylene on H-BEA in the absence and presence of water, Reaction Chemistry & Engineering, 6, 2315 (2021).
  • R. Saxena, VBKSPK Avanigadda, R. Singh, V. Agarwal, Ab initio dynamics of gas‐phase and aqueous-phase hydrolysis of adenosine triphosphate, International Journal of Quantum Chemistry, 121, e26615 (2021).
  • V. Agarwal, H. Metiu, Rates of adsorption and desorption: Entropic contributions and errors due to mean-field approximations, Journal of Chemical Physics, 150, 184702 (2019).