Assistant Professor



Dr. Sooraj Kunnikuruvan is an Assistant Professor in the Department of Chemistry, IIT Madras. His research is mainly focused on the chemical reactions at interfaces, which have applications in the field of energy storage, catalysis, renewable energy production, and synthetic chemistry. In his Ph.D. at the Department of Chemistry, IIT Kanpur, he employed density functional theory (DFT) based calculations, ab initio molecular dynamics simulations in conjunction with enhanced sampling approaches, and microkinetic modeling to study chemical reactions that have applications in the aerospace industry and biofuel production. During his post-doctoral research at Bar-Ilan University, Israel, he was involved in the development and implementation of methods to determine the energetically preferable ionic arrangements in materials composed of different types of ions in their crystal lattice. This method has been used in the development of efficient electrode materials for metal-ion batteries. In October 2020, he has joined as a DST-INSPIRE faculty fellow at the School of Chemistry, IISER Thiruvananthapuram, where he started his independent research. He joined the Department of Chemistry, IIT Madras in May 2022.


  • 2017 - Ph. D from Indian Institute of Technology (IIT) Kanpur
  • 2009 - M. Sc from School of Chemical Sciences, Mahatma Gandhi University, Kerala
  • 2007 - B. Sc from Payyanur College (affiliated to Kannur University, Kerala)

Research Interests

  • Reactions at the interface with applications to energy storage, renewable energy production, catalysis, and synthetic chemistry
  • Machine learning based catalyst and material design
  • Mechanism of formation and structure of polymers with diverse applications
  • Development of electrodes and electrolytes for Li and post-Li ion batteries
  • Homogenous and heterogeneous catalysis
  • Application of electronic structure calculations and microkinetic modeling to understand the mechanism and kinetics of chemical reactions
  • The development of computational approaches to address the length and time scale bottleneck in molecular simulations

Representative Publications

Identification of Crucial Intermediates in the Formation of Humins from Cellulose-Derived Platform Chemicals Under Brønsted Acid Catalyzed Reaction Conditions, Divya P. S., Swetha N., and Sooraj K., ChemPhysChem, 2022, e202200057.

Secondary Structure Tuning of a Pseudoprotein Between β-Meander and α-Helical Forms in the Solid-State, Vignesh A., Mithun C. M., Sooraj K., Sureshan K. M., Angew. Chem. Int. Ed., 2022, 61, e202280462.

 A Proton-Responsive Pyridyl(benzamide)-Functionalized NHC Ligand on Ir Complex for Alkylation of Ketones and Secondary Alcohols, Kaur, M., U Din Reshi, N., Patra, K., Bhattacherya, A., Sooraj K., and Bera, J. K., Chem. Eur. J., 2021,27, 10737.

Monte Carlo- and Simulated-Annealing-Based Funneled Approach for the Prediction of Cation Ordering in Mixed Transition-Metal Oxide Materials, Sooraj K., Chakraborty A., Major D. T., J. Phys. Chem. C, 2020, 124, 27366–27377.

Vacancy-Driven High Rate Capabilities in Calcium-Doped Na0.4MnO2 Cathodes for Aqueous Sodium-Ion Batteries, Chae M. S., Chakraborty A., Sooraj K., Attias R., Maddukuri S., Gofer Y., Major D. T., Aurbach D., Adv. Energy Mater., 2020, 10, 2002077. 

Mechanistic Insights into the Brønsted Acid-Catalyzed Dehydration of β-D-Glucose to 5-Hydroxymethylfurfural under Ambient and Subcritical Conditions, Sooraj K. and Nisanth N. Nair, ACS Catal., 2019, 9, 7250-7263.  

Polymerization Mechanism and Cross-Link Structure of Nadic End-Capped Polymers: A Quantum Mechanical and Microkinetic Investigation, Sooraj K., Parandekar P. V., Prakash O., Tsotsis T. K., and Nair N. N., Macromolecules, 2017, 50, 6081-6087. 


Assistant Professor
  • +91-44-2257-4245
  • CYB 209B, Department of Chemistry
  • Indian Institute of Technology Madras
  • Chennai - 600036

Honors and Rewards

  • 2020: INSPIRE faculty fellowship by Department of Science and Technology, India
  • 2009: Summer Research Fellowship jointly sponsored by IASc (Bangalore), INSA (New Delhi) and NASI (Allahabad)

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Associate Professor




Associate Professor