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Our primary research interest lies in the broad area of catalysis which include reactivity study of metalloenzyme and model complexes, organo-catalysts, and 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 are mainly focused on three different sub-topics:

  • Bio-inspired homogeneous catalytic reactions

  • Small molecule activation

  • Non-covalent interaction assisted catalysis



September 2023

Ajeet's paper is selected as a Cover Feature, Sanat's work is accepted in Chemical Science [Link]Prativa gets a Thieme-Chemistry poster prize at KIIT-CRSI Bhubaneswar Chapter. Congratulations to all!

August 2023
Congratulations to Ajeet on his 
maiden "first-author" paper invited for the special collection on Inorganic Reaction Mechanisms in European Journal of Inorganic Chemistry. Way to go!

July 2023
Congratulations to Praseetha for getting a PhD position at Case-Western University, USA. 
May 2023
Congratulations to Ajeet for another collaborative work on self-assembly and gelation of Naphthalimides published in The Journal of Physical Chemistry B.
Lisa collaborates to understand the photochemistry of electron donor–acceptor (EDA) complex between NaI/PPh
3, TMEDA, and alkyl NHPI ester, published in Organic Letters
March 2023
Lisa writes a popular science article on CO2 reduction for the German Bunsen Society for Physical Chemistry
Ajeet publishes his dicyano aryl based AIEgen work in Chemical Communications; Lisa collaborates for Pd(II)-Catalyzed Oxidative Naphthylation in Organic Letters

February 2023 
A warm welcome to Praseetha who joins the group as a project Junior Research Fellow.
atulations to Ajeet and Sanat for two great papers in JACS and Journal of Organic Chemistry! Many more to come.

January 2023 

Lisa joins the Early Career Advisory Board of ChemPhysChem (Chemistry Europe/Wiley) in addition to continuing in the advisory board of ChemPlusChem.

December 2022
Lisa published a collaborative work on Zn-catalyzed N-Alkylation of Amines with Alcohols Using Redox Non-innocent Ligand in Journal of Organic Chemistry
Congratulations to Ajeet for publishing a much-awaited collaborative work on supramolecular helicity in The Journal of Physical Chemistry B
Lisa published a collaborative work on visible light-driven organo-photocatalysis in Organic Letters
Lisa gave an invited talk; Sanat presented a poster at Designing Catalysts on Computers - 2022.

September 2022
Congratulations to our research intern Dishan for publishing a work on water-assisted self-assembly of polyurethane in
ACS Applied Polymer Materials

July 2022
Lisa presented a Keynote Lecture at Advances in Carbon Dioxide Capture & Utilization for Sustainable Climate (ACCUSC – 2022) organized by NIT Rourkela 

June 2022
Sanat and Prativa joins the group as PhD research scholars. Congratulations!

May 2022
Congratulations to our research intern Anmol for publishing a paper in Polymer Chemistry on supramolecular cross-linking in polyurethane and its host-guest chemistry!
Dishan joins as a Summer Intern. Welcome!

April 2022
Congratulations to Ajeet for publishing a collaborative work on predominance of dipolar interactions over hydrogen-bonding in the self-assembly of merocyanine dye in
ChemNanoMat. Keep up the good work!
Congratulations to Pousali for getting a PhD position at Ariel University Isra

March 2022
Congratulations to Sanat for getting an ACS Best Poster Prize at NCMMS 2022. Well done!

January 2022

Lisa presented her views on ChemPlusChem's 10th Anniversary Editorial
Lisa's collaborative work on Supramolecular Assemblies of Melamine- and Imidazole-Based Dynamic Building Blocks is now published in
Lisa's collaborative work on O
2 activation by copper salts is accepted in Angewandte Chemie
Lisa's collaboration on allylation of N-tert-butane by boronic acid is published in Chemical Science   

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