Contribution to the scientific community
31. Manna S., Paul P., Manna S. S., Das S., Pathak B.* Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects, Chem. Mater. 2025, 37, 1759. (Review article)
30. Minhas H., Das S., Sharma R. K., Pathak B.* Rattling Induced Bonding Hierarchy in Li-Cu-Ti Chalcotitanates for Enhanced Thermoelectric Efficiency: A Machine Learning Potential Approach, J. Mater. Chem. A 2024, 12, 25988.
29. Paul P., Das S., Manna S., Manna S. S., Pathak B.* Integration of Density Functional Theory and Machine Learning for Electrolyte Optimization in High-Voltage Dual-Ion Battery Design, ACS Appl. Mater. Interfaces 2024, 16, 43591.
28. Mahal E., Manna S. S., Das S., Pathak B.* Understanding Moisture Stability and Degradation Mechanisms in 2D Hybrid Perovskites: Insights from Ab Initio Molecular Dynamics Simulations, Energy Adv. 2024, 3, 1992.
27. Manna S., Das A., Das S., Pathak B.* Machine Learning Assisted Screening of MXene with Superior Anchoring Effect in Al-S Batteries, ACS Mater. Lett. 2024, 6, 572. (Front cover article)
26. Das S., Manna S., Pathak B.* Unlocking the Potential of Dual Ion Batteries: Identifying Polycyclic Aromatic Hydrocarbon Cathodes and Intercalating Salt Combinations through Machine Learning, ACS Appl. Mater. Interfaces 2023, 15, 54520.
25. Manna S., Manna S. S., Das S., Pathak B.* Metal-Solvent Interaction Contribution on Voltage for Metal Ion Battery: An Interpretable Machine Learning Approach, Electrochim. Acta 2023, 467, 143148.
24. Das S., Pathak B.* Lithium Nitrate as Salt Additive for Solid Electrolyte Interphase Formation in Dual-Ion Battery, Batteries & Supercaps 2023, 6, e202300196.
23. Minhas H., Das S., Pathak B.* Importance of Four-Phonon Interactions in Lattice Thermal Conductivity and Thermoelectrics: A Case Study, ACS Appl. Energy Mater. 2023, 6, 13, 7305.
22. Das S., Pathak B.* Suitable Salt for Solid Electrolyte Interphase Formation in Al anode Dual-Ion Battery, ACS Appl. Energy Mater. 2023, 6, 6041.
21. Bharadwaj N., Das S., Nair A. S., Pathak B.* Mechanistic Study of Solvent-Mediated Oxygen Reduction Reaction/Oxygen Evolution Reaction for Li-Air Battery Applications, J. Phys. Chem. C 2023, 127, 10069.
20. Das A., Das S., Pathak B.* Importance of Adatom on Pure Iron Catalyst Towards Electrocatalytic N2 Reduction Reaction, Chem. Asian J. 2023, 18, e202300075.
19. Das S., Manna S. S., Pathak B.* Recent Advancements in Devising Computational Strategies for Dual-ion Batteries, ChemSusChem 2023, 16, e202201405. (Review article)
18. Das A., Das S., Pathak B.* The Electrocatalytic N2 Reduction Activity of Core-Shell Iron Nanoalloy Catalysts – A Density Functional Theory (DFT) Study, Phys. Chem. Chem. Phys. 2023, 25, 32913.
17. Das A., Mandal S. C., Das S., Pathak B.* Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites, J. Phys. Chem. C 2022, 126, 21628.
16. Mandal S. C., Das A., Roy D., Das S., Nair A. S., Pathak B.* Developments of the Heterogeneous and Homogeneous CO2 Hydrogenation to Value-added C2+-based Hydrocarbons and Oxygenated Products, Coord. Chem. Rev. 2022, 471, 214737. (Review article)
15. Bharadwaj N., Das S., Pathak B.* Role of Morphology of Platinum-Based Nanoclusters in ORR/OER Activity for Nonaqueous Li–Air Battery Applications, ACS Appl. Energy Mater. 2022, 5, 12561.
14. Das S., Manna S. S., Pathak B.* Role of Additives in Solid Electrolyte Interphase Formation in Al anode Dual-ion Battery, ACS Appl. Energy Mater. 2022, 5, 13398. (Front cover article)
13. Minhas H., Das S., Pathak B.* Ultralow Thermal Conductivity and High Thermoelectric Performance of γ-GeSe: Effects of Dimensionality and Thickness, ACS Appl. Energy Mater. 2022, 5, 9914.
12. Goswami R., Karthick K.^, Das S.^, Rajput S.^, Seal N., Pathak B.*, Kundu S.*, Neogi S.* Brønsted Acid-Functionalized Ionic Co(II) Framework: A Tailored Vessel for Electrocatalytic Oxygen Evolution and Size-Exclusive Optical Speciation of Biothiols, ACS Appl. Mater. Interfaces 2022, 14, 29773.(^Equal contributions)
11. Bharadwaj N., Nair A. S., Das S., Pathak B.* Size-Dependent Effects in Fullerene-Based Catalysts for Nonaqueous Li–Air Battery Applications, ACS Appl. Energy Mater. 2022, 5, 3380. (Front cover article)
10. Manna S., Roy D., Das S., Pathak B.* Capacity Prediction of K-ion Batteries: A Machine Learning Based Approach for High Throughput Screening of Electrode Materials, Mater. Adv. 2022, 3, 7833.
9. Goswami R., Das S., Seal N., Pathak B.*, Neogi, S.* High-performance Water Harvester Framework for Triphasic and Synchronous Detection of Assorted Organotoxins with Site-memory-reliant Security Encryption via pH-triggered Fluoroswitching, ACS Appl. Mater. Interfaces 2021, 13, 34012.
8. Manna S. S., Das S., Das A., Pathak B.* Organic Cation (DMPI) Intercalated Graphite Anode for High Voltage Next Generation Dual-ion Batteries, Mater. Adv. 2021, 2, 5213.
7. Seal N., Singh M., Das S., Goswami R., Pathak B., Neogi S.* Dual-functionalization Actuated Trimodal Attribute in an Ultra-robust MOF: Exceptionally Selective Capture and Effectual Fixation of CO2 with Fast-responsive, Nanomolar Detection of Assorted Organo-contaminants in Water, Mater. Chem. Front. 2021, 5, 979.
6. Das S., Bhauriyal P., Pathak B.* Polycyclic Aromatic Hydrocarbons as Prospective Cathodes for Aluminum Organic Batteries, J. Phys. Chem. C 2021, 125, 49.
5. Das S., Manna S. S., Pathak B.* Recent Trends in Electrode and Electrolyte Design for Aluminum Batteries, ACS Omega 2021, 6, 1043. (Review article, Front cover article)
4. Bhauriyal P., Das S., Pathak B.* Theoretical Insights into the Charge and Discharge Processes in Aluminum–sulfur Batteries, J. Phys. Chem. C 2020, 124, 11317.
3. Das S., Bhauriyal P., Pathak B.* Theoretical Insights into Solid Electrolyte Interphase Formation in an Al Anode Dual-Ion Battery, J. Phys. Chem. C 2020, 124, 7634.
2. Saini H., Das S., Pathak B.* BCN Monolayer for High Capacity Al-based Dual-ion Batteries, Mater. Adv. 2020, 1, 2418.
1. Borthakur B., Das S., Phukan A. K.* Strategies Toward Realization of Unsupported Transition Metal–Boron Donor–Acceptor Complexes: An Insight from Theory, Chem. Commun. 2018, 54, 4975.