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CMC LAB@IITG

Library

Research Publications

Welcome to our research publications section, where we share our latest findings and scientific contributions. Click here to explore our insightful publications and delve into the world of computational material chemistry and more.

Recent Publications

2026

Patel, M. J.; Baishya, H.; Das Adhikari, R.; Laha, S.; Yadav, D.; Bhattacharyya, K.; Iyer, P. K. Spacer-Induced 2D/3D Molecular Modulating Engineering Unlocks >25% Efficient and Long-Term Stable Inverted Wide-Bandgap Perovskite Solar Cells. J. Mater. Chem. A 2026. https://doi.org/10.1039/d6ta04887k.

Ishrat, J.; Bhattacharyya, K. Potential Dependent Orbital Inversion Tunes CO 2 -to-CO Electroreduction on CoN 4-x S x Single-Atom Catalysts. J. Phys. Chem. C 2026, https://doi.org/10.1021/acs.jpcc.6c01556.

Laha, S.; Bhattacharyya, K. Facet-Dependent Oxygen Evolution on IrO 2 from Machine-Learned Potential-Driven Atomistic Models. J. Mater. Chem. A Mater. Energy Sustain. 2026. https://doi.org/10.1039/d6ta01524g.

Borah, P. P., & Bhattacharyya, K. (2026). Unveiling coordination effects for hydrogen evolution reaction using an interpretable machine learning model. Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 27(12), e70473.

Adhikari, R. D.; Baishya, H.; Bhattacharyya, D.; Ghosh, P.; Laha, S.; Yadav, D.; Patel, M. J.; Bhattacharyya, K.; Iyer, P. K. Donor‐acceptor Molecular Bridges Orchestrate Interfacial Redox Dynamics for Durable NiO x ‐based Perovskite Solar Cells. Adv. Funct. Mater. 2026, No. e75824. https://doi.org/10.1002/adfm.75824.

Nagappan, S.; Borah, P. P.; Singha Roy, S.; Mazumder, P.; Bhattacharyya, K.; Kundu, S. Electronically Coupled Metastable Rh-Engineered NiCo-LDH Fibers for Efficient Alkaline and Seawater Electrolysis. J. Mater. Chem. A 2026. https://doi.org/10.1039/d6ta02145j.

Tanwar, N.; Ishrat, J.; Islam, K.; Bhattacharyya, K.; Kumar, A. Polyaromatic Hydrocarbon Based 3D Coordination Polymeric Materials: Synergistic Effect of Nickel (II) Nitrate and Tetraalkynyl Anthracene towards Electrocatalytic Hydrogen Production. J. Mater. Chem. A 2026. https://doi.org/10.1039/d6ta01798c.

Ghosh, A. P.; Roy, K.; Bhattacharyya, K. Δ-Machine Learning of Triplet Excitation Energies in Organic Chromophores. Phys. Chem. Chem. Phys. 2026, 28 (19), 11579–11586. https://doi.org/10.1039/d6cp01296e.

Job, N.; Ghosh, A. P.; Bhattacharyya, K. Quantum Chemical Insights into Tunable Charge Transfer and Singlet-Triplet Splitting in TADF Emitters. Chem. Asian J. 2026, 21 (3), e70622. https://doi.org/10.1002/asia.70622.

Ghosh, A. P.; Bhattacharyya, K. Unlocking Brightness in Inverted Singlet-Triplet Systems via J-Aggregate Formation. J. Phys. Chem. A 2026, 130 (7), 1476–1485. https://doi.org/10.1021/acs.jpca.5c07712.

2025

Khuntia, R., Karmakar, S., Roy, K., Bhattacharyya, K., & Pan, S. C. (2025). Organocatalytic Regio- and enantioselective Friedel-Crafts alkylation of N-aryl anilines with aurone-derived azadienes: Access to benzofuran embedded triarylmethanes. Chemistry, an Asian Journal, 20(20), e00722. https://doi.org/10.1002/asia.202500722

Baishya, H., Das Adhikari, R., Patel, M. J., Laha, S., Yadav, D., Bhattacharyya, K., & Iyer, P. K. (2025). Synergistic modulation of buried interface and 2D-3D assisted growth of bulk via surface-functionalized layer enables >85% fill factor in inverted perovskite solar cells. Small, 21(39), e07345. https://doi.org/10.1002/smll.202507345

Kumar, M., Yashmin, S., Das, D. K., Bhattacharyya, K., & Khan, A. T. (2025). Visible light‐induced singlet‐oxygen‐mediated synthesis of substituted Benzo[c]chromeno[4,3,2‐gh]phenanthridines†. European Journal of Organic Chemistry, 28(35). https://doi.org/10.1002/ejoc.202500473

Borah, P. P.; Bhattacharyya, K. Mechanistic Insights into the Enhanced OER Activity of Single-Atom Iron Catalysts Compared to Metal Clusters. ACS Appl. Energy Mater. 2025, 8, 19, 14458–14466. https://doi.org/10.1021/acsaem.5c02119.

Dey, M.; Roy, M.; Borah, P. P.; Roy, S.; Gogoi, A. J.; Bhattacharyya, K.; Raidongia, K. Effect of Physicochemical Congestion on the Catalytic Conversion of Arylboronic Acids to Phenols. Mater. Horiz. 2025, 12, 8613-8619. 10.1039/D5MH00744E.

Shah, N. A.; Dolkar, T.; Karim, S.; Ishrat, J.; Das, C.; Das, S.; Sinha Roy, A.; Bhattacharyya, K.; Dutta, A. PH-Modulated Activation of Pendant Amine Leading to Rapid Electrocatalytic H2 Production by a Molecular Copper Complex in Acidic Water. Inorg. Chem. Front. 2025.

Gautam, N.; P, S.; Soni, K.; Chakraborty, S.; Maji, S.; Bhattacharyya, K.; K Mandal, S. ANHC-Stabilized Low-Valent Phosphorus Compound: Exploring Dual Catalytic Activity via Nucleophilicity and P(I)/P(III) Redox Reactivity. J. Am. Chem. Soc. 2025, 147 (26), 23001–23013. https://doi.org/10.1021/jacs.5c05832.

Job, N.; Bhattacharyya, K. Quantum Mechanical Approach to Kinetic Modeling of Singlet Oxygen Generation: A Case Study of Heavy-Atom-Free Photosensitizers. J. Phys. Chem. A 2025, 129 (26), 5829–5836. https://doi.org/10.1021/acs.jpca.5c03014.

Komiya, H.; Laha, S.; Obata, K.; Bhattacharyya, K.; Takanabe, K. Dynamic Potential-pH Diagrams of Ni-Based Anodes for Durable Oxygen Evolution in the Presence of Cl- Impurity. J. Phys. Chem. Lett. 2025, 16 (24), 6052–6058. https://doi.org/10.1021/acs.jpclett.5c00704.

Gawal, P. M.; Ishrat, J.; Bhattacharyya, K.; Golder, A. K. Experimental and Theoretical Studies on Photocatalytic CO2 Reduction to HCOOH by Biomass-Derived Carbon Dots Embedded Phytochemical-Based CdS Quantum Dots. Langmuir 2025, 41 (17), 11161–11172. https://doi.org/10.1021/acs.langmuir.5c01002.

Soni, K.; Chaudhari, O.; Bhattacharyya, K. Interpretable Data-Driven Modeling on the Excited State Mechanisms of (Ni, Pt)-Centered Phosphorescent Materials. Theor. Chem. Acc. 2025, 144 (4). https://doi.org/10.1007/s00214-025-03186-5.

Mandal, R.; Ghosh, S.; Laha, S.; Panigrahi, P.; Bhattacharyya, K.; Patel, B. K. A Mechanistic Perspective on Photocatalytic EnT-Enabled C3-N-Heteroarylation of Aryl Quinoxaline via C(Sp2)-C(Sp2) Coupling. Org. Lett. 2025, 27 (16), 4257–4262. https://doi.org/10.1021/acs.orglett.5c00933.

Sahu, A.; Borah, P. P.; Bhattacharyya, K.; Qureshi, M. Harnessing Dirac Semi-Metallicity in a Metal-Free Stand-Alone Borophene Composite Electrode for High-Performance Supercapacitors. Nano Lett. 2025, 25 (12), 5019–5026.

Chandrashekar, P.; Karmakar, A.; Aparna, R. K.; Singh, L.; Mondal, P. K.; Kundu, S.; Bhattacharyya, K.; Mandal, S. Linker Driven Site-Specific Catalysis in Atomically Precise Silver Cluster Assemblies. Chem. Sci. 2025, 16 (13), 5726–5734. https://doi.org/10.1039/d4sc08408j.

Saha, S.; Maity, S.; Samanta, B.; Ghosh, R.; Bhattacharyya, K.; Mondal, B. Photo-Induced Nitroxyl Anion/HNO Release from a Nitrosyl Complex of Mn(II)-Porphyrinate. Chem. Commun. (Camb.) 2025, 61 (11), 2353–2356. https://doi.org/10.1039/d4cc06203e.

Maji, S.; Gope, B.; Sharma, M.; Das, A.; Jose, A.; Biswas, A.; Bhattacharyya, K.; Mandal, S. K. Independent LUMO Reactivity in Mesoionic N-Heterocyclic Thiones: Synthesis of a Stable Radical Anion. Angew. Chem. Int. Ed Engl. 2025, 64 (5), e202418673. https://doi.org/10.1002/anie.202418673.

2024

Barman, D.; Barman, D.; Bhattacharyya, K.; Iyer, P. K. Engineering Single Component Luminogens to Multicomponent Charge‐transfer Co‐crystal Substrate as New Frontiers for Sensitive SERS Detection. Adv. Opt. Mater. 2024, 12 (30).

Mukherjee, S.; Borah, P. P.; Bhattacharyya, K.; Biswas, S. Postsynthetically Modified Cationic, Robust MOF Featuring Selective Separation of Carboxylate-Containing Pharmaceutical Drugs from Water at Neutral pH: Elucidation of the Adsorption Mechanism by Theory and Experiments. Inorg. Chem. 2024, 63 (33), 15421–15432.

Shikari, A.; Sharma, M.; Bhattacharyya, K.; Pan, S. C. Organocatalytic Dearomative Spirocyclization Reaction of Enone-Tethered α-and β-Naphthols and Dearomatization Reaction of in Situ Generated Nitro-Olefin-Tethered α-Naphthols. J. Org. Chem. 2024, 89 (14), 9769–9782.

Sreejyothi; Gautam, N.; Maji, S.; Bhattacharyya, K.; Mandal, S. K. Transition Metal-Mimicking Relay Catalysis by a Low-Valent Phosphorus Compound. J. Am. Chem. Soc. 2024, 146 (24), 16743–16752.

Adhikari, P.; Hazarika, N.; Bhattacharyya, K.; Das, A. Chromium-Catalyzed Cross-Coupling of Methyl Ketones with Cyclic Ketones toward the Selective Synthesis of β-Branched β,γ-Unsaturated Ketones. Org. Lett. 2024, 26 (1), 286–291.

Purkait, A.; Pal, S. V. S.; Soni, K.; Bhattacharyya, K.; Jana, C. K. Nitroso-Azomethine(Ene) Reaction Enabled Annulations of Nitrosoarenes, Azomethines and Alkenes. Chem. Commun. (Camb.) 2024, 60 (65), 8541–8544.

Goswami, U. J.; Xalxo, A.; Kusum; Basumatary, M.; Soni, K.; Bhattacharyya, K.; Khan, A. T. Reactivity Study of 4-Hydroxythiocoumarin: A Novel Synthetic Route to Fused Chromono-Thiophene and -Thiopyran Derivatives through Solvent-Dependent Thio-Claisen Rearrangement. New J Chem 2024, 48 (33), 14697–14717.

2023

Moon, H. W.; Wang, F.; Bhattacharyya, K.; Planas, O.; Leutzsch, M.; Nöthling, N.; Auer, A. A.; Cornella, J. Mechanistic Studies on the Bismuth‐catalyzed Transfer Hydrogenation of Azoarenes. Angew. Chem. Weinheim Bergstr. Ger. 2023, 135 (49).

Yashmin, S.; Khan, A. T.; Akula, S. J.; Radhakrishnanand; Bhattacharyya, K. One-Step Synthesis of 7-Bromobenzo[c]Chromeno[4,3,2-Gh]Phenanthridines through a Sequential Bromination/Cyclization/Aromatization Reaction Using N-Bromosuccinimide (NBS). J. Org. Chem. 2023, 88 (19), 13622–13633.

Bhattacharyya, K. Comparative Analyses of Data Driven Machine Learning Models for TADF Emitters. ChemRxiv, 2023.

Bhattacharyya, K. Electrocatalysis with Quantum Chemistry. EPJ Web Conf. 2022, 268, 00007.

Bhattacharyya, K.; Auer, A. A. Oxygen Evolution Reaction Electrocatalysis on Cobalt(Oxy)Hydroxide: Role of Fe Impurities. J. Phys. Chem. C Nanomater. Interfaces 2022, 126 (44), 18623–18635.

Yang, X.; Reijerse, E. J.; Bhattacharyya, K.; Leutzsch, M.; Kochius, M.; Nöthling, N.; Busch, J.; Schnegg, A.; Auer, A. A.; Cornella, J. Radical Activation of N–H and O–H Bonds at Bismuth(II). J. Am. Chem. Soc. 2022, 144 (36), 16535–16544.

Ghosh, S.; Bhattacharyya, K. Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps. J. Phys. Chem. A 2022, 126 (8), 1378–1385.

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