Our primary research interest lies in the broad area of catalysis which include reactivity study of metalloenzyme and transition metal complexes, organo-catalysts, and models of metal-organic-frameworks/covalent-organic-frameworks in order to computationally design novel catalytic systems for sustainable energy and resources. We mainly use combined density functional and wave-function based methods like the multireference and local pair natural orbital coupled cluster techniques and semi-empirical tight binding approaches to deliver a reliable picture of the catalyst active site binding, aggregation, and reaction mechanism. We also aim to use machine learning principles to design novel catalyst and new reaction pathways.

We work on problems related to physical- organic/inorganic/materials chemistry choosing appropriate computational models

News

2026
June 2026
Congratulations to Sanat for a co-first author publication in Angewandte Chemie International Edition studying an intriguing dual-cyloaddition reaction by energy-transfer mechanism

March 2026
Congratulations to Sanat on elucidating the origins of regioselectivity in visible light-mediated [2π+2σ] photocycloaddition of polyfluoronaphthalenes with bicyclo[1.1.0]butanes in Cell Reports Physical Science

Congratulations to Bijoy for publishing his supramolecular aggregation study in Small

February 2026
Congratulations to Sanat, Saitosh and Ajeet for pulling up an interesting study on N-Me selective alkenylation and alkynylation using photo-redox catalysis published in Nat. Commun.

Congratulations to Sanat and Bijoy for publishing an Inside Cover Article in Phys. Chem. Chem. Phys. on water-enriched local domains working as a co-catalyst in coupling of N-methylpyrrole and phenyl-isocyanate to amidopyrrole within a hexameric-resorcinarene capsule.

Our long-due work on O2 activation by COF has been published in ChemSusChem. Congratulations to Ajeet

2025
September 2025
Congratulations to Sanat and Bijoy for publishing an invited overview on harnessing non-covalent interactions for catalysis in ChemCatChem
Sanat's collaborative work on electron donor acceptor complex for generating quaternary C center is published in Chemical Science. Congrats!

July 2025
Bijoy enrolls into PhD program of IIT Kharagpur. Congratulations!
Sanat's long-pending work on photochemical ring-opening metathesis is published in ACS Catalysis. Congratulations!

May 2025
Ajeet successfully defends his PhD thesis. Congratulations!

February 2025
Lisa's collaboration on regioselective C-H activation and olefination by palladium-electrolysis is published in Angewandte Chemie International Edition

January 2025
Well-done Prativa on publishing another intriguing reaction mechanism on Cu-catalyzed Enantioselective Synthesis of α-Hydroxy Allyl Ketones in Angewandte Chemie International Edition.
Bijoy joins the group as a project JRF. Welcome!

2024
December 2024
Big congratulations to Prativa for winning an RSC Best Poster prize at ISCHA - 7 held at IIT Bombay

November 2024
Congratulations to Prativa on publishing another interesting reaction mechanism in Chemical Science, discussing an unprecedented kinetically favorable “open” Z-enolate copper–alkoxyallene conformer that promotes Cu catalyzed enantio-selective allylation

August 2024
Congratulations to Prativa on publishing her computational investigation on Mn-catalyzed chemo-selective acyl cyclopentene formation in Chemical Science
Congratulations to Prativa once more for final publication of her invited book chapter on Transition metals and their complexes as homogeneous catalysts by Elsevier
Congratulations to Sanat for another work published on electron-donor acceptor catalyzed photoinduced chalcogenation in Chemistry - A European journal

June 2024
Congratulations to Ajeet on publishing an invited article on in-silico designing of water oxidation catalysts in ChemPhysChem as part of the Board Members' Special Collection

April 2024
Lisa published a collaborative work on Rh(II) catalyzed carbene insertion in benzotriazoles just accepted in Chem. Commun.

March 2024
Congratulations to Ajeet on getting an ACS best poster prize at ICFMPT-2024 organized by ICT and IOP Bhubaneswar
A big congratulation to Prativa on publishing her first paper of her PhD in Chem. Commun. on Zn2+ catalyzed chemoselective coupling of alcohols.
Lisa published a collaboration on Fe-Ru dual-metal cooperative catalysis in ACS Catalysis

February 2024
Congratulations to Ajeet for publishing an Invited review article on Water Oxidation Catalysis in ACS Omega

January 2024
Lisa published a collaborative work on water assisted electrochemical synthesis of indole in Chemistry - A European Journal