Publications

24. Priyanka Ghosh, Diptendu Roy, Amitabha Das, Rahul K. Sharma, Biswarup Pathak*, Dynamic Surface Evolution and O Diffusion in High-Index Cu2O Surfaces for Enhanced Electrochemical CO2 Reduction, J. Phys. Chem. C 2025. (Just Accepted)

23. Devender Goud, Madhurima Sarkar, Harishankar Kopperi, Amitabha Das, Bitan Ray, Sreelakshmi Vijayaraghavan, Biswarup Pathak, and Sebastian C. Peter*, High Entropy Alloy Formation Derived from High Entropy Oxide: Unlocking the Active Sites for Green Methanol Production from CO2, Advanced Materials, 2025, 2504180, 1-10.

22. Subrata Duary, Arijit Jana, Amitabha Das, Ankit Sharma, Biswarup Pathak*, Kumaran N. V. D. Adarsh* and Thalappil Pradeep*, Solvent-Modulated Luminescent Spheroidal Assemblies of Cu8 Nanocluster for Volatile Amine Sensing, Inorg. Chem. 2025, 64, 11001–11011.

21. Jayoti Roy, Amitabha Das, Arijit Jana, Papri Chakraborty, Marco Neumaier, Biswarup Pathak*, Manfred M. Kappes*, Thalappil Pradeep*, Structural Changes in Atomically Precise Ag29 Nanoclusters upon Sequential Attachment and Detachment of Secondary Ligands, ACS Nano, 2025, 19, 5727-5738. 

20. Nishchal Bharadwaj, Diptendu Roy, Amitabha Das, and Biswarup Pathak*, Machine Learning-Driven Screening of Atomically Precise Pure Metal Nanoclusters for Oxygen Reduction, ACS Materials Letters, 2025, 7, 500–507.

19. Amitabha Das, Diptendu Roy, Souvik Manna and Biswarup Pathak*, Harnessing the Potential of Machine Learning to Optimize the Activity of Cu-Based Dual Atom Catalysts for CO2 Reduction Reaction, ACS Materials Letters, 2024, 6, 5316-5324. |Front Cover Page Article.

18. Arunendu Das$, Diptendu Roy$, Amitabha Das$ and Biswarup Pathak*, Machine Learning-Enhanced Screening of Single-Atom Alloy Clusters for Nitrogen Reduction Reaction, ACS Appl. Mater. Interfaces, 2024, 16, 43, 58648–58656. ($=qual contribution)

17. Diptendu Roy, Amitabha Das and Biswarup Pathak*, Conformal Active Learning Aided Screening of Ligand Protected Cu-Nanoclusters for CO2 Reduction Reactions, J. Mater. Chem. A, 2024, 12, 29022-29032.

16. S. Duary, A. Jana, Amitabha Das, S. Acharya, A. R. Kini, J. Roy, A. K. Poonia, D. K. Patel, V. Yadav, S. Antharjanam,  B. Pathak*, K. V.  Adarsh* and T. Pradeep*, Milling-Induced ‘Turn-off’ Luminescence in Copper Nanoclusters, Inorg. Chem. 2024, 63, 40, 18727–18737.

15. A. Jana, S. Duary, Amitabha Das, A. R. Kini, S. Acharya, J. Machacek, B. Pathak*, T. Base* and Thalappil Pradeep*, Multicolor Photoluminescence of Cu14 Cluster Modulated by Surface Ligands, Chem. Sci, 2024, 15, 13741-13752.

14. Amitabha Das, Diptendu Roy, Shyama C. Mandal and Biswarup Pathak*, Machine Learning-based Screening of Mn-PNP Catalysts for CO2 Reduction Reaction Using Region-wise Ligand-encoded Feature Matrix, Energy Advances, 2024, 3, 854-860.|Part of the themed collection of Research advancing UN SDG 7: Affordable and clean energy

13. Diptendu Roy, Shyama C. Mandal, Amitabha Das and Biswarup Pathak*, Unraveling CO2  Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations, Chem. Eur. J. 2024, 30, 6, e202302679. 

12. Souvik Manna, Amitabha Das, Sandeep Das, and Biswarup Pathak*, Machine Learning Assisted Screening of MXene with Superior Anchoring Effect in Al−S Batteries, ACS Materials Letters, 2024, 6, 2, 572–582. |Front Cover Page Article.

11. Aarti Devi, Harpriya Minhas, Lipipuspa Sahoo, Rashi, Saniya Gratious, Amitabha Das, Sukhendu Mandal, Biswarup Pathak*, Amitava Patra*, Insights of the Efficient Hydrogen Evolution Reaction Performance in Bimetallic Au4Cu2 Nanoclusters, Nanoscale, 2024, 16, 1758-1769.

10. Biswajit Das, Sushree R. Sahoo, Amitabha Das, Biswarup Pathak*, and Debayan Sarkar*, Sustainable Organic Photocatalysis for Site-Selective Hydrazo coupling of Electron-Rich Arenes, Org. Lett. 2023, 25, 42, 7733–7738.

9. Amitabha Das, Shyama C. Mandal and Biswarup Pathak*, Organic additive for the selective C2-product formation on Cu(100): a density functional theory mechanistic study,  Catal. Sci. Technol. 2023, 13, 5365-5373. 

8. Sanjeev Kushwaha, Mahendra K. Awasthi, Amitabha Das, Biswarup Pathak and Sanjay K. Singh*, Diruthenium Catalyst for Hydrogen Production from Aqueous Formic Acid, Inorg. Chem. 2023, 62, 21, 8080–8092. 

7. Sayani Mukherjee, Amitabha Das, Anish K. Das, Azmi Sheriff, Kesiya Sunny, Akhil S. Nair, Subhrajyoti Bhandary, Rohit Bhowal, Deepak Chopra, Biswarup Pathak, Seiji Yamazoe and Sukhendu Mandal*, Single Cu Atom Doping on Au11 Nanocluster: Its Implication toward Selectivity in C−C  Coupling Reaction, Chem. Mater. 2023, 35, 4, 1659–1666. 

6. Diptendu Roy, Amitabha Das, Souvik Manna and Biswarup Pathak*, A Route Map of Machine Learning Approaches in Heterogeneous CO2 Reduction Reaction, J. Phys. Chem. C 2023, 127, 2, 871–881. 

5. Mohan Tiwari, Shyama C. Mandal, Amitabha Das and Biswarup Pathak*, Subsurface Li Monolayer on Cu(111) Surfaces for Upgrading Ethanol to n-Butanol: A Computational Study, ACS Appl. Nano Mater. 2023, 6, 9, 7156–7165. |Front Cover Page Article.

4. Amitabha Das, Shyama C. Mandal, Sandeep Das, and Biswarup Pathak*, Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites, J. Phys. Chem. C 2022, 126, 51, 21628–21637. 

3. Shyama C. Mandal, Amitabha Das, Diptendu Roy, Sandeep Das, Akhil S. Nair and Biswarup Pathak*, Sustainable Developments of the heterogeneous and homogeneous CO2 hydrogenation to value-added C2+-based hydrocarbons and oxygenated products, Coord. Chem. Rev. 2022, 471, 214737. 

2. Amitabha Das, Shyama C. Mandal and Biswarup Pathak*, Mechanistic Exploration of CO2 Conversion to Dimethoxymethane (DMM) Using Transition Metal (Co, Ru) Catalysts: An Energy Span Model, Phys. Chem. Chem. Phys. 2022, 24, 8387-8397 . 

1. Amitabha Das, Shyama C. Mandal and Biswarup Pathak*, Unraveling the catalytically preferential pathway between the direct and indirect hydrogenation of CO2 to CH3OH using N-heterocyclic carbene-based Mn(I) catalysts: a theoretical approach, Catal. Sci. Technol. 2021, 11, 1375-1385.