Notes:
- † denotes equal contribution
- * denotes corresponding authorship
IE Lab publications
Preprints
- Coming soon!
Peer-reviewed articles
- Coming soon!
Ritesh’s postdoc/Ph.D. publications
Preprints
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A. Roy, K. Shen, …, R. Kumar, I. Foster, B. Blaiszik. “From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry.” arXiv (2026) DOI
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M. Dey, R. Kumar, A. K. Singh. “Synergistic Interplay between Surface Polarons and Adsorbates for Photocatalytic Nitrogen Reduction on TiO(110).” arXiv (2026) DOI
Peer-reviewed articles
2026
26. K. H. Wang, R. Kumar, P. Ma, J. Kim, B. Kim, C. V. Amanchukwu. “Fluoroalkyl-Functionalized Cyclic Ethers as Solvent for High-Voltage Batteries.” Chem. Commun. (2026). DOI (Part of “2026 Pioneering Investigator Collection” Themed Collection)
25. R. Kumar, C. V. Amanchukwu. “AI-accelerated realization of next-generation batteries: status quo and outlook.” Curr. Opin. Chem. Eng. 52, 101252 (2026). DOI (Part of “Artificial Intelligence and Chemical Engineering” Special Issue)
24. J. Kim, K.-H. Wang, R. Kumar, P. Ma, C. V. Amanchukwu. “Generative Electrolyte Solvent and Formulation Discovery.” JACS Au (2026). DOI (Part of “Future Perspectives on Battery Chemistries” Special Issue)
23. R. Kumar†, K.-H. Wang†, C. V. Amanchukwu. “Using Electrolyte Solvent Embeddings to Guide Battery Electrolyte Discovery.” Mol. Syst. Des. Eng. (2026). DOI (Part of “Festschrift in honour of Juan de Pablo’s 60th birthday” Themed Collection) Featured on the cover image
2025
22. P. Ma†, R. Kumar†, K.-H. Wang, C. V. Amanchukwu. “Active learning accelerates electrolyte solvent screening for anode-free lithium metal batteries.” Nat. Commun. 16, 8396 (2025). DOI
21. H. Fejzic, R. Kumar, R. J. Gomes, L. He, T. J. Houser, J. Kim, N. Molten, C. V. Amanchukwu. “Water Clustering Modulates Activity and Enables Hydrogenated Product Formation during Carbon Monoxide Electroreduction in Aprotic Media.” J. Am. Chem. Soc. 147, 18445–18459 (2025). DOI
20. R. Kumar, M. C. Vu, P. Ma, C. V. Amanchukwu. “Electrolytomics: A Unified Big Data Approach for Electrolyte Design and Discovery.” Chem. Mater. 37, 2720–2734 (2025). DOI
2024
19. R. J. Gomes, R. Kumar, H. Fejzic, B. Sarkar, I. Roy, C. V. Amanchukwu. “Modulating Water Hydrogen Bonding within a Nonaqueous Environment Controls its Reactivity in Electrochemical Transformations.” Nat. Catal. 7, 689–701 (2024). DOI
18. E. S. Doyle, P. Mirmira, P. Ma, M. C. Vu, T. Hixson-Wells, R. Kumar, C. V. Amanchukwu. “Phase Morphology Dependence of Ionic Conductivity and Oxidative Stability in Fluorinated Ether Solid-State Electrolytes.” Chem. Mater. 36, 5063–5076 (2024). DOI
17. P. Ma, R. Kumar, M. C. Vu, K.-H. Wang, P. Mirmira, C. V. Amanchuwku. “Fluorination promotes lithium salt dissolution in borate esters for lithium metal batteries.” J. Mater. Chem. A 12, 2479–2490 (2024). DOI
2022
16. P. V. Sarma†, R. Nadarajan†, R. Kumar, R. M. Patinharayil, N. Biju, S. Narayanan, G. Gao, C. S. Tiwary, M. Thalakulam, R. Kini, A. K. Singh, P. M. Ajayan, M. Shaijumon. “Growth of Highly Crystalline Ultrathin Two-Dimensional Selenene.” 2D Mater. 9, 045004 (2022). DOI
15. R. Das, S. Sarkar, R. Kumar, S. D. Ramarao, A. Cherevotan, M. Jasil, C. P. Vinod, A. K. Singh, S. C. Peter. “Noble-Metal-Free Heterojunction Photocatalyst for Selective CO₂ Reduction to Methane upon Induced Strain Relaxation.” ACS Catal. 12, 687–697 (2022). DOI
14. L. Sharma†, N. K. Katiyar†, A. Parui†, R. Das, R. Kumar, C. S. Tiwary, A. K. Singh, Aditi Halder, Krishanu Biswas. “Low-Cost High Entropy Alloy (HEA) for High-Efficiency Oxygen Evolution Reaction (OER).” Nano Res. 15, 4799–4806 (2022). DOI
2021
13. R. Kumar, A. K. Singh. “Chemical Hardness-Driven Interpretable Machine Learning for Rapid Search of Photocatalysts.” NPJ Comput. Mater. 7, 1–13 (2021). DOI
12. S. Agarwal, R. Kumar, R. Arya, A. K. Singh. “Rational Design of Single-Atom Catalysts for Enhanced Electrocatalytic Nitrogen Reduction Reaction.” J. Phys. Chem. C 125, 12585–12593 (2021). DOI (Part of “D. D. Sarma Festschrift” Special Issue)
2020
11. R. Kumar, A. K. Singh. “Electronic Structure Based Intuitive Design Principle of Single-Atom Catalysts for Efficient Electrolytic Nitrogen Reduction.” ChemCatChem 12, 5456–5464 (2020). DOI
10. R. Nandan, R. Hemam, R. Kumar, A. K. Singh, C. Srivastava, K. K. Nanda. “Inner Sphere Electron Transfer Promotion on Homogeneously Dispersed Fe-Nₓ Centres for Energy Efficient Oxygen Reduction Reaction.” ACS Appl. Mater. Interfaces 12, 36026–36039 (2020). DOI
9. P. Sarma, T. V. Vineesh, R. Kumar, V. Sreepal, A. K. Singh, M. Shaijumon. “Nanostructured Tungsten Oxysulfide as an Efficient Electrocatalyst for Hydrogen Evolution Reaction.” ACS Catal. 10, 6753–6762 (2020). DOI
8. K. Urs†, N. K. Katiyar†, R. Kumar, K. Bishwas, A. K. Singh, C. S. Tiwary, V. B. Kamble. “Multi-component (Ag-Au-Cu-Pd-Pt) Alloy Nanoparticles Decorated p-type 2D-Molybdenum Disulphide (MoS₂) for Enhanced Hydrogen Sensing.” Nanoscale 12, 11830–11841 (2020). DOI
7. N. K. Katiyar†, S. Nellaiappan†, R. Kumar†, K. D. Malviya, K. G. Pradeep, A. K. Singh, S. Sharma, C. S. Tiwary, K. Bishwas. “Formic Acid and Methanol Electro-oxidation and Counter Hydrogen Production Using Nano High Entropy Catalyst.” Mater. Today Ener. 16, 100393 (2020). DOI
6. S. Nellaiappan†, N. K. Katiyar†, R. Kumar†, A. Parui, K. D. Malviya, K. G. Pradeep, A. K. Singh, S. Sharma, C. S. Tiwary, K. Bishwas. “High-Entropy Alloys as Catalysts for the CO₂ and CO Reduction Reactions: Experimental Realization.” ACS Catal. 10, 3658–3663 (2020). DOI
5. S. Nellaiappan, R. Kumar, S. C., S Irusta, J. A. Hachtel, J. C. Idrobo, A. K. Singh, C. S. Tiwary, S. Sharma. “Electroreduction of Carbon Dioxide into Selective Hydrocarbon at Low Overpotential using Isomorphic Atomic Substitution in Copper Oxide.” ACS Sustainable Chem. Eng 8, 179–189 (2020). DOI
2019
4. R. K. Barik, R. Kumar, A. K. Singh. “Topological Phases in Hydrogenated Group 13 Monolayers.” J. Phys. Chem. C 123, 25985–25990 (2019). DOI
3. R. Kumar, D. Das, E Munoz, A. K. Singh. “Critical Sublattice Symmetry Breaking: A Universal Criterion for Dirac Cone Splitting.” J. Phys. Chem. C 123, 23082–23088 (2019). DOI
2018
2. A. P. Balan†, S. Radhakrishnan†, R. Kumar, R. Neupane, S. K. Sinha, L. Deng, C. A. de los Reyes, A. Apte, B. M. Rao, M. Paulose, R. Vajtai, C. W. Chu, G. Costin, A. A. Martí, O. K. Varghese, A. K. Singh, C. S. Tiwary, M. R. Anantharaman, P. M. Ajayan. “A Non-van der Waals Two-Dimensional Material from Natural Titanium Mineral Ore Ilmenite.” Chem. Mater. 30, 5923–5931 (2018). DOI
1. R. Kumar, D. Das, A. K. Singh. “C₂N/WS₂ Van der Waals Type-II Heterostructure as a Promising Water Splitting Photocatalyst.” J. Catal. 359, 143–150 (2018). DOI
Conference Proceedings
1. S. A. Eshiemogie, R. Kumar, C. V. Amanchukwu. “Data Preprocessing and Machine Learning Modelling for Battery Electrolyte Discovery.” 2024 Int. Conf. Sci., Eng. Bus. Driv. Sustain. Dev. Goals (SEB4SDG) (2024). DOI