Publications

23. Decoding the Selective Formation of One over Eight Possible Products in a Pd Catalyzed Multicomponent reaction. K. Gupta, G. Jindal*, Inorg. Chem. 2026.

22. Rerouting Non-Heme Iron Oxo Chemistry: Mechanistic Basis of Iron-Hydride Reactivity in Enzymatic Mukaiyama Hydration. R. Chatterjee, R.Gogoi, G. Jindal*, ChemRxiv. 2026. Preprint.

21. Unraveling the Triplet‑State Enabled Phosphine Ligand Isomerization and Orthometalation in Dirhodium Complexes Through Computational Methods and NMR. M.S. Harariya‡, N. Senkuttuvan‡, B. Borah‡, G. Jindal*, Inorg. Chem. 2026,

21. Unraveling the Triplet‑State Enabled Phosphine Ligand Isomerization and Orthometalation in Dirhodium Complexes Through Computational Methods and NMR. M.S. Harariya, N. Senkuttuvan, B. Borah, G. Jindal*, Inorg. Chem. 2026.

20. Overcoming Axial‑Chirality Bottleneck in Automated Intermediate Generation for Machine‑Learning Applications. A. Tyagi, M. Joddar, G. Jindal*, ChemRxiv. 2026. Preprint.

19. QM/MM Calculations reveal the Molecular Origin of Stereodivergence in a CALB Catalyzed Transacylation. M.S. Harariya‡, R. Balhara‡, G. Jindal*, J. Chem. Inf. Model. 2026, 66, 5953−5963

Screenshot from 2026-04-26 22-35-59_edited.jpg

[‡ These authors contributed equally to this work.]

18. Orchestrating Metal–Hydride Reactivity in Engineered Metalloenzymes: Electronic and Electrostatic Determinants of Reaction Mechanism. R. Chatterjee*,G. Jindal*, J. Am. Chem. Soc. 2026, 148, 18383−18395

17. From Dirhodium to Monorhodium: Identification of the True Active Catalyst in Dirhodium Catalyzed Carbonyl Arylation. S. Rawat, D. Sarkar, P. Das, G. Jindal*, ChemRxiv. 2026. Preprint.

16. Cu-catalyzed Asymmetric Carbene Insertion into N-H, O-H and S-H Bonds: Challenging the Existing Mechanistic Dogma. A. Tyagi‡, K. Gupta‡, G. Jindal, JACS. Au. 2025, 5, 4879–4892.

[‡ These authors contributed equally to this work.]

15. A Combined Experimental and Computational Study reveals a Crossover between Conventional Cross-Coupling and Carbene Insertion Pathways in a Pd Catalyzed C(sp2)-H Insertion. A. Tyagi, K. Gaur, A. Goswami, A. Seal, M. Joddar, G. Jindal, Chem. Sci. 2025, 16, 6793-6804.

14. Metal-Associated Enols as Key Intermediates in Controlling Enantioselectivity in Carbene Insertion Reactions. D. Dodiya, M. S. Harariya, G. Jindal, Synlett 2025, 36(07), 817-825.

13. The Electrostatic Edge: Decrypting the Near-Perfect Catalytic Efficiency of Fumarase. R. Chatterjee‡, R. Balhara‡, G. Jindal, ACS. Catal. 2025, 15, 1739-1752.

[‡ These authors contributed equally to this work.]

12. Mechanism and Stereoselectivity in Metal and Enzyme Catalyzed Carbene Insertion into X–H and C(sp2)–H Bonds. R. Balhara‡, R. Chatterjee‡, G. Jindal, Chem. Soc. Rev. 2024, 53, 11004-11044.

[‡ These authors contributed equally to this work.]

11. Unveiling the Importance of Catalyst Framework and Non Covalent Interactions in an Asymmetric Fe-Catalyzed O–H Insertion: Insights from Computational Tools. R. Balhara, G. Jindal, Chem. Commun. 2024, 60, 10322-10325.

10. Cesium and Phenoxide Interaction Enabled by Rh Overrides the Innate Solvent Mediated Chemoselectivity. R. Gogoi, G. Jindal, ACS. Catal. 2024, 14, 12351-12358.

9. Overview of Transition Metal Catalyzed Multicomponent Reactions Based on Trapping of Allylic Electrophiles. K. Gupta‡, M. S. Harariya‡, A. Tyagi‡, G. Jindal, ChemCatChem 2023, e202301215.

[‡ These authors contributed equally to this work.]

8. Is Enol Always the Culprit? The Curious Case of High Enantioselectivity in a Chiral Rh(II) Complex Catalyzed Carbene Insertion Reaction. M.S. Harariya, R. Gogoi, A. Goswami, A. K. Sharma, G. Jindal, Chem. Eur. J. 2023, e202301910. [Part of a special collection on 3rd International Conference on Organometallics and Catalysis (ICOC-2023)]

7. Role of Mutations in a Chemoenzymatic Enantiodivergent C(sp3)−H Insertion: Exploring the Mechanism and Origin of Stereoselectivity. R. Chatterjee, G. Jindal, Chem. Sci. 2023, 14, 8810-8822.

6. Investigating the Nature of the Onium Ylide and Michael Acceptor in a Rhodium(I) Catalyzed Multicomponent Reaction. R. Balhara, N. Manoj, G. Jindal, J. Org. Chem. 2023, 88, 10040-10047.

5. Oxidized Bridged Carbenoids as Viable Intermediates in a Fe(III) Catalyzed C–H Insertion Reaction. R. Balhara, M. Das, G. Jindal, Chem. Eur. J. 2023, e202300763.

4. Revisiting the Burden Borne by Fumarase: Enzymatic Hydration of an Olefin. A. Bellur‡, S. Das‡, V. Jayaraman, S. Behera, A. Suryavanshi, S. Balasubramanian, P. Balaram, G. Jindal, H. Balaram, Biochemistry 2023, 62, 476–493.

[‡ These authors contributed equally to this work.]

3. Does an Enol Pathway Preclude High Stereoselectivity in Iron Catalyzed Indole C–H Functionalization via Carbene Insertion? R. Balhara, G. Jindal, J. Org. Chem. 2022, 87, 7919-7933.

2. DFT Study on Ir-Quinoid Catalyzed C–H Functionalization: New Radical Reactivity or Direct Carbene Transfer? N. Manoj, G. Jindal, Chem. Commun. 2021, 57, 11370.

1. A Computational Approach to Understand the Role of Metals and Axial Ligands in Artificial Heme Enzymes Catalyzed C–H Insertion. R. Balhara, R. Chatterjee, G. Jindal, Phys. Chem. Chem. Phys. 2021, 23, 9500.

Publications
prior to IISc

14. Exploring the Challenges of Computational Enzyme Design by Destroying and Rebuilding the Active Site of Dehalogenase. Jindal, G.; Slánská, K.; Kolev, V.; Damborsky, J.; Prokop, Z.; Warshel, A. Proc. Natl. Acad. Sci. U. S. A. 2019, 116, 389.

13. Exploring the Mechanism and Stereoselectivity in Chiral Cinchona Catalyzed Hetero-dimerization of Ketenes. Bhaskararao, B.; Jindal, G.; Sunoj, R. B. J. Org. Chem. 2017, 82, 13449.

12. Misunderstanding the Preorganization Concept can lead to Confusions about the Origin of Enzyme Catalysis. Jindal, G.; Warshel, A. Proteins 2017, 85, 2157.

11. Exploring the Drug Resistance of HCV Protease. Jindal, G.; Mondal, D.; Warshel, A. J. Phys. Chem. B 2017, 121, 6831.

10. Exploring the Development of Ground-State Destabilization and Transition-State Stabilization in Two Directed Evolution Paths of Kemp Eliminases. Jindal, G.; Ramachandran, B.; Bora, R.; Warshel, A. ACS Catal. 2017, 7, 3301.

9. Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region. Jindal G.; Warshel, A. J. Phys. Chem. B 2016, 120, 9913.

8. Deciphering the Origin of Stereoinduction in Cooperative Asymmetric Catalysis Involving Pd(II) and a Chiral Bronsted Acid. Jindal G.; Sunoj, R. B. Org. Lett. 2015, 17, 2874.

7. Mechanistic Insights on Cooperative Catalysis through Computational Quantum Chemical Methods. Jindal, G.; Kisan, H. K.; Sunoj, R. B. ACS Catal. 2015, 5, 480.

6. On the Importance of Ligand Exchanges in Pd(II)-Brønsted Acid Cooperative Catalytic Approach to Spirocyclic Rings. Jindal, G.; Sunoj, R. B. J. Am. Chem. Soc. 2014, 136, 15998.

5. Axially Chiral Imidodiphosphoric Acid Catalyst for Asymmetric Sulfoxidation Reaction: Insights on Asymmetric Induction. Jindal, G.; Sunoj, R. B. Angew. Chem. Int. Ed. 2014, 53, 4432.

4. Mechanistic Insights on Cooperative Asymmetric Multicatalysis using Chiral Counterions. Jindal, G.; Sunoj, R. B. J. Org. Chem. 2014, 79, 7600.

3. Transition State Modeling in the Rational Design of Catalysts for Asymmetric Diamination Reactions. Jindal, G.; Sunoj, R. B. Org. Biomol. Chem. 2014, 12, 2745.

2. Mechanistic Insights into the Role of Chiral Ligands in Asymmetric Diamination Reactions. Jindal, G.; Sunoj, R. B. Chem. Eur. J. 2012, 18, 7045.

1. Revisiting Sesquiterpene Biosynthetic Pathways Leading to Santalene and its Analogues: A Comprehensive Mechanistic Study. Jindal, G.; Sunoj, R. B. Org. Biomol. Chem. 2012, 10, 7996.

Publications

Publications prior to IISc

Publications
prior to IISc