Our work is focused on the investigation and modeling of catalytic activities, in enzymes, synthetic complexes and on surfaces to derive meaningful insights about the mechanisms of these molecular machines, with an aim of contributing to (1) human healthcare, (2) green & sustainable chemistry and (3) catalytic chemistry. In our group we mainly utilize quantum chemical methodology to provide an unambiguous picture of the reaction mechanism to provide insights for design and development of systems with higher efficacy and optimum reactivity. Our primary research interest lies on:

  • Bio-inspired homogeneous catalytic reactions

  • Small molecular activations 

  • Gas storage and surface reactions

  • Non-covalent interaction guided catalysis and aggregation

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  • July 2021: Congratulations to Ashish for publishing a collaborative work on transition metal free C(sp)-C(sp) cleavage with the group of Dr. Chandi Charan Malakar [Link]. 

  • July 2021: Anmol joins IIT Bombay, Lalita joins IISER Kolkata. Congratulations to both!

  • June 2021: The group receives the SERB-POWER grant. Congratulations to all group members!

  • June 2021: Lalita, Divanshu and Prathamesh join as interns. Welcome!

  • May 2021: Ajeet presented his work on Supramolecular Helicity and Structural Tunability in another Twitter-based poster presentation organized by IISER TVM together with RSC-PCCP [Link]. Keep going!

  • April 2021: Welcome to our new group members: Anmol, Sanat and Pousali!

  • March 2021: Lisa published a collaborative work on organophotoredox catalyzed Z-alkenylation of N-(acyloxy)phthalimides with the groups of Dr. Sandip Murarka and Dr. Suman De Sarkar in Org. Chem. Front. [Link]

  • January 2021: Ajeet qualifies ICT PhD entrance and joins the group as a PhD research scholar. Congratulations!

  • January 2021: Lisa joins the ChemPlusChem Early Career Advisory Board [Link]


  • December 2020: Lisa presented a talk at the India International Science Festival - Young Scientists' Conference with the theme "Frontier Areas of Basic and Applied Science"

  • December 2020: Lisa gave an invited talk, Ajeet presented a Twitter-based poster at ChemSci2020 - Leaders In The Field Symposium jointly organized by Royal Society of Chemistry and IISER Kolkata [Link]. 

  • November 2020: Lisa gave an invited lecture at Five Days National Webinar under TEQIP-III with the theme “The Chemistry in Fume Hood to Computers” organized by NIT Manipur

  • November 2020: Ashish joins as a Project Assistant. Welcome!

  • October 2020: Lisa published a book chapter in Royal Society of Chemistry [Link]

  • October 2020: Lisa published a Frontier Article on Non-noble Metal Catalyzed CO2 Conversion in Dalton Trans. [Link]

  • September 2020: Lisa published a collaborative work with Dr. Suman De Sarkar's group on Non-covalent interaction assisted Nickel-catalyzed C-H activation in Chem. Eur. J. [Link]

  • August 2020: Congratulations to Pratibha for a PhD position at IIT Jodhpur


  • April 2020: Lisa published an article on the application of DLPNO-CCSD(T) local energy decomposition technique to BN materials in Int. J. Quantum Chem. [Link]

  • April 2020: Congratulations to Pratibha and Saswat for publishing an invited article on H2 adsorption on MOF in Mol. Physics [Link]

  • March 2020: Lisa published a collaborative research with Dr. Anindita Das's group on non-covalent interaction assisted supramolecular self-assembly in Langmuir [Link]

  • February 2020: Ajeet joins as a Project Assistant. Welcome!

  • January 2020: Lisa's minireview in ChemPlusChem is selected for the ChemPlusChem Readers' Choice [Link]