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Dr. Rositha Kuniyil
Assistant Professor
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Assistant Professor - IIT Palakkad : June 2021 - Present

Research Experience

University of Pittsburgh, USA (Advisor: Prof. Peng Liu) : Nov. 2020 - June 2021

Georg-August Universität Göttingen, Germany (Advisor: Prof. Lutz Ackermann) : June 2018 - Oct. 2020 


PhD - Institut Català d'Investigació Química (ICIQ), Barcelona Institute of Science and Technology (BIST), Spain (Advisor: Prof. Feliu Maseras) : 2013 - 2017

EU-COST International Shortstay - Heriot-Watt University, Scotland, UK (Advisor: Prof. Stuart Macgregor) : 2015

MSc in Chemistry - IIT Bombay, India (Advisor: Prof. R. B. Sunoj) : 2011 - 2013


Mechanistic understanding of the catalytic reaction has been an important and active field of research in computational organic chemistry. The quantum mechanical understanding of  catalytic reactions enable us to design new catalyst and predict new reaction mechanisms. Currently, in silico catalyst design is of great interest in generating the key structural motifs in highly demanding natural products and pharmacophores. We employ state of the art computational techniques of quantum mechanics and molecular mechanics to gather an electronic level understanding of the inherent mechanistic details of various reactions ranging from small molecule activation, asymmetric catalysis, bio mimetic reactions, C-H activation, etc. These findings will drive our way to design novel organo- and transition metal catalytic systems and artificial metalloenzymes, which aligns with our environmentally benign and economically attractive research motto for the generation of molecules of our interest.


CY5015 - Atomic and Molecular Structure

CY1140 - BTech Chemistry Lab

CY1021 - Theoretical and Inorganic Chemistry

CY1040 - BTech Chemistry Lab

Research Group

Abra Mathew - PhD ( MSc from MG University)

Athul S. B - Research Assistant (BS-MS from IISER-TVM)

Majma K - Summer Intern (IISER - TVM)

Jibin Thomas - Summer Intern (IISER-TVM)

Nikhil Mondal - MSc Student 

Sujoy Kumar Sarkar - MSc Student

Research Area
computational chemistry
small molecule activation
design of artificial metalloenzymes
asymmetric catalysis
Insilico catalyst design
Additional Information

1. Trammel G. R.; Kuniyil, R.; Crook. P. F.; Liu. P.; Brown, M. K. ‘’Nickel-Catalyzed Dearomative Arylboration of Indoles: Regioselective Synthesis of C2-and C3-Borylated Indolines’’ J. Am. Chem. Soc. 2021, 143, 16502-16511

2. Zhang, S. K; Vecchio, A. D.; Kuniyil, R.; Messinis, A. M.; Lin, Z.; Ackermann, L. "Electrocatalytic C–H phosphorylation through nickel (III/IV/II) catalysis" Chem. 2021, 7, 1379-1392

3. Shen, Z.; Maksso, I.; Kuniyil, R.; Rogge, T.; Ackermann, L. "Rhodaelectro-catalyzed chemo-divergent C–H activations with alkylidene cyclopropanes for selective cyclopropylations" Chem. Commun. 2021, 57, 3668-3671

4. Liu, J. B.; Wang, X.; Messinis, A. M.; Liu, X. J.; Kuniyil, R.; Chen, D. Z.; Ackermann, L. "Understanding the unique reactivity patterns of nickel/JoSPOphos manifold in the nickel-catalyzed enantioselective C–H cyclization of imidazoles" Chem. Sci. 2021 12, 718-729

5. Wang, W.; Wu, J.; Kuniyil, R.; Lima, R. N.; Ackermann, L. "Peptide Late-Stage Diversifications by Rhodium-Catalyzed Tryptophan C7 Amidation" Chem. 2020, 6, 3428-3439

6. Yang, L.; Jei, B. B.; Scheremetjew, A.; Kuniyil, R.; Ackermann, L. "Electrochemical B–H Nitrogenation: Access to Amino Acid and BODIPY-Labeled nido-Carboranes" Angew. Chem. Int. Ed. 2020, 60, 1482-1487 

7. Choi, I.; Müller, V.; Wang, Y.; Xue, K.; Kuniyil, R.; Andreas, L. B.; Karius, V.; Alauzun, J. G.; Ackermann, L. "Recyclable Ruthenium Catalyst for Distal meta-C–H Activation" Chem. Eur. J. 2020, 26, 15290

8. Rogge, T.; Oliveira, J.; Kuniyil, R.; Hu, L.; Ackermann, L. "Reactivity-Controlling Factors in Carboxylate-Assisted C–H Activation under 4d and 3d Transition Metal Catalysis" ACS Catal. 2020, 10, 10551-10558

9. Korvorapun, K.; Struwe, J.; Kuniyil, R.; Zangarelli, A.; Casnati, A.; Waeterschoot, M.; Ackermann, L. "Photo-Induced Ruthenium-Catalyzed C–H Arylations at Room Temperature" Angew. Chem. Int. Ed. 2020, 59, 18103-18109

10. Bu, Q.;* Kuniyil, R.;* Zhigao, S.; Gońka, E.; Ackermann, L. "Insights into Ruthenium(II/IV)-Catalyzed Distal C–H Oxygenation by Weak Coordination" Chem. Eur. J. 2020, 26, 16450 (*contributed equally)

11. Yang, L.; Steinbock, R.; Scheremetjew, A.; Kuniyil, R.; Finger, L. H.; Messinis, A.; Ackermann, L. "Aza-Ruthena(II)-Bicyclo-[3.2.0]-Heptadiene: Key Intermediate for Ruthenaelectro(II/III/I)-Catalyzed Alkyne Annulations" Angew. Chem. Int. Ed. 2020, 59, 11130-11135

12. Liang, Y.-F.; Yang, L.; Jei, B. B.; Kuniyil, R.; Ackermann, L. "Regioselective B(3,4)–H Arylation of o-Carboranes by Weak Amide Coordination at Room Temperature" Chem. Sci. 2020, 1110764-10769

13. Zhu, C.; Kuniyil, R.; Jei, B. B.; Ackermann, L. "Domino C–H Activation/Directing Group Migration/Alkyne Annulation: Unique Selectivity by d6-Cobalt(III) Catalysts" ACS Catal. 2020, 10, 4444-4450

14. Massignan, L.; Tan, X.; Meyer, T. H.; Kuniyil, R.; Messinis, A. M.; Ackermann, L. "C−H Oxygenation Reactions Enabled by Dual Catalysis with Electrogenerated Hypervalent Iodine Species and Ruthenium Complexes" Angew. Chem. Int. Ed. 2020, 59, 3184-3189

15. Korvorapun, K.; Kuniyil, R.; Ackermann, L. "Late-Stage Diversification by Selectivity Switch in meta-C–H Activation: Evidence for Singlet Stabilization" ACS Catal. 2020, 10, 435-440

16. Xu, Z.; Huang, Z.; Li, Y.; Kuniyil, R.; Zhang, C.; Ackermann, L.; Ruan, Z. "Catalyst-Free, Direct Electrochemical Synthesis of Annulated Medium-Sized Lactams through C‒C Bond Cleavage" Green Chem. 2020, 22, 1099-1104

17. Gońka, E.; Yang, L.; Steinbock, R; Pescaioli, F.; Kuniyil, R.; Ackermann, L. "π-Extended Polyaromatic Hydrocarbons by Sustainable Alkyne Annulations through Double C–H/N–H Activation" Chem. Eur. J. 2019, 25, 16246-16250

18. Kong, W.-J.; Finger, L. H.; Messinis, A. M.; Kuniyil, R.; Oliveira, J. C. A.; Ackermann, L. "Flow Rhodaelectro-Catalyzed Alkyne Annulations by Versatile C−H Activation: Mechanistic Support for Rhodium(III/IV)" J. Am. Chem. Soc. 2019, 141, 17198-17206

19. Virelli, M.; Wang, W.; Kuniyil, R.; Wu, J.; Zanoni, G.; Fernandez, A.; Scott, J.; Vendrel, M.; Ackermann, L. "BODIPY-Labeled Cyclobutanes by Secondary C(sp3)─H Arylations for Live-Cell Imaging" Chem. Eur. J. 2019, 25, 12712-12718

20. Zhu, C.; Kuniyil, R.; Ackermann, L.; "Manganese(I)-Catalyzed C–H Activation/Diels-Alder/retro-Diels-Alder Domino Alkyne Annulation by Transformable Pyridines" Angew. Chem. Int. Ed. 2019, 58, 5338-5342

21. Lorion, M. M.; Kaplaneris, N.; Son, J.; Kuniyil, R.; Ackermann, L. "Late-Stage Peptide Diversification by Cobalt-Catalyzed C–H Activation: Sequential Multicatalysis for Stapled Peptides" Angew. Chem. Int. Ed. 2019, 58, 1684-1702

22. Dias, G. G.; Rogge, T.; Kuniyil, R.; Jacob, C.; Menna-Barreto, R. F. S.; da Silva Júnior, E. N.; Ackermann, L. "Ruthenium-catalyzed C–H oxygenation of quinones by weak O-coordination for potent trypanocidal agents" Chem. Commun. 2018, 54, 12840-12843

23. Simonetti, M.; Kuniyil, R.; Macgregor, S.; Larrosa, I. "Benzoate cyclometalation enables oxidative addition of haloarenes at a Ru (II) center" J. Am. Chem. Soc, 2018, 140, 11836-11847

24. Guo, W.; Kuniyil, R.; Gómez, J. E.; Maseras, F.; Kleij, A. W. A "Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)–C(sp3) Bond Formation" J. Am. Chem. Soc. 2018, 140, 3981-3987 (front cover page)

25. Kuniyil, R.; Maseras, F. "Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes" Theor. Chem. Acc. 2017, 136, 1-7

26. Guo, W.; Rodríguez, L. M.; Kuniyil, R.; Martin, E.; Adan, E. C. E.; Maseras, F.; Kleij, A. W. "Stereoselective and Versatile Preparation of Tri-and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions" J. Am. Chem. Soc, 2016, 138, 11970-11978

27. Kuniyil, R.; Sunoj, R. B. "N-Heterocyclic Carbene Catalyzed Asymmetric Intermolecular Stetter Reaction: Origin of Enantioselectivity and Role of Counterions" Org. Lett. 2013, 15, 5040-5043