Publications
2025
55. "Synchronized CVD Growth of Iron Carbide Nanocatalysts within Carbon Nanotube Networks for Stable Lithium–Sulfur Batteries", Seeram Ramakrishna, Dipsikha Ganguly, Tanwir Ansai, Anamika Ghosh, B. R. K. Nanda, Sundara Ramaprabhu, rs preprint. https://www.researchsquare.com/article/rs-7559583/v1
54. "Unlocking Doping Effects on Altermagnetism in MnTe", Nayana Devaraj, Anumita Bose, Arindom Das, Md Afsar Reja, Arijit Mandal, Awadhesh Narayan, B. R. K. Nanda, arXiv preprint. https://arxiv.org/pdf/2508.19969
53. "Tuning the band topology and topological Hall effect in skyrmion crystals via the spin-orbit coupling", Arijit Mandal, S Satpathy, B. R. K. Nanda, Phys. Rev. B, 112, 064428. https://doi.org/10.1103/tlpn-9s4z
52. "Strain and Correlation Modulated Magnetic Anisotropy and Dzyaloshinskii–Moriya Interaction in 2D H-FeTe2", Dimple Rani, B. R. K. Nanda, Prasanjit Samal, arXiv preprint. https://arxiv.org/pdf/2507.10477
51. "Electronic structure of spin-orbit coupled vacancy ordered transition metal halides and formation of large magnetic anisotropy energy", Amit Chauhan, B. R. K. Nanda, Journal of Physics: Condensed Matter, 37, 285501. https://doi.org/10.1088/1361-648X/ade8c9
50. "TransChem: A hybrid transformer and cheminformatics based framework for enhanced polymer informatics", Vijith Parambil, Hritik Goyal, Ujjwal Tripathi, R. Batra, Materials Today Communications, 48, 113375. https://doi.org/10.1016/j.mtcomm.2025.113375
49. "Prediction of Mechanical Properties and Thermodynamic Stability of Ti-N system using MTP Interatomic Potential", Pradeep Kumar Rana, Atharva Vyawahare, R. Batra, S. K. Yadav, arXiv preprint. https://arxiv.org/pdf/2507.18873
48. "Packing, Phase Separation and Interface Compatibility in Reversibly Crosslinked Polymers", Abhishek S Chankapure, Rahul Karmakar, Srikanth Sastry, Sanat K Kumar, T. K. Patra, arXiv preprint. https://arxiv.org/pdf/2509.05969
47. "Sequence-Defined Phase Behavior of Poly (N-Isopropylacrylamide-co-Acrylamide) in Water", Sandeep Parma, R Nagaranajan, T. K. Patra, arXiv preprint arXiv:2508.16591. https://arxiv.org/pdf/2508.16591
46. "Microphase Separation Controls the Dynamics of Associative Vitrimers", Rahul Karmakar, Abhishek S Chankapure, Srikanth Sastry, Sanat K Kumar, T. K. Patra, arXiv preprint. https://arxiv.org/pdf/2506.21066
45. "Unraveling B, N Co-doping synergy in graphitic carbon nitride for efficient CO2 cycloaddition with styrene oxide", Hafila S Khairun, Gazala Parveen, Ripsa Rani Nayak, Jogeswar Chhatria, Sooraj K, Navneet Kumar Gupta, Journal of Catalysis, 452, 116399. https://doi.org/10.1016/j.jcat.2025.116399
44. "A Review on the Applications of “Catalysis Under 2D-Cover” for Small Molecule Activation", Athira Jayasankar, Sooraj K, Journal of the Indian Institute of Science, 19, 4964. https://link.springer.com/article/10.1007/s41745-025-00481-9
43. "Molecular Mechanisms of Polymer Crosslinking via Thermal Activation", Javed Akhtar, Jogeswar Chhatria, Sooraj K, S. K. Yadav, T. K. Patra, arXiv. https://arxiv.org/pdf/2507.21143
42. "Doping Strategies in Ni-Rich NCM Cathode Materials for Next- Generation Li-Ion Batteries: A Systematic Computational Study", Arup Chakraborty, Amreen Bano, Sooraj K, Boris Markovsky, Doron Aurbach, Dan Thomas Major, ACS Applied Energy Materials, 8, 10445–10457. https://pubs.acs.org/doi/pdf/10.1021/acsaem.5c01325
41. "Orchestrating Multiple Aryl Rearrangements: Deciphering the Dynamics of Competitive Shifts and Shuttles on Four Carbons", Nagaraju Ponugoti, Jogeswar Chhatria, Sooraj K, Parthasarathy Venkatakrishnan, The Journal of Organic Chemistry, 90, , 10206–10217. https://pubs.acs.org/doi/pdf/10.1021/acs.joc.5c00596
40. "Observation of charge density wave excitonic order parameter in topological insulator monolayer WTe2", Liam Watson, Joan Ripoll, Zhengjue Tong, Amit Kumar, Yande Que, Yang-Hao Chan, Hsin Lin, Shantanu Mukherjee, Manuela Garnica, Mark T. Edmonds, Michał Papaj, Amadeo L. Vazquez de Parga, Bent Weber, Iolanda Di Bernardo, Michael S. Fuhrer, arXiv preprint. https://doi.org/10.48550/arXiv.2505.20837
39. "Surface magnetic order driven electronic anisotropy in Sr3Ru2O7", Buddhadeb Debnath, Shantanu Mukherjee, Physical Review B, 111, 144203. https://doi.org/10.1103/PhysRevB.111.144203
38. "Self‐Healing, Ga‐Sb Alloy Confined Sn Anode for Stable Na‐Ion Storage in Glyme Based Electrolytes", Dimpal Deori, Madhurja Buragohain, Youhyun Son, Sooraj K, Ashok Kumar Nanjundan, Philipp Adelhelm, Thangavelu Palaniselvam, Small, 21, 2504185. https://doi.org/10.1002/smll.202504185
37. "Electrochemical Nitrate Reduction to Ammonia using γ-Fe2O3/BCN in a Neutral Medium", Soniya Mariya Varghese, Anju Vakakuzhiyil Gopinathan, Sudhin Rathnakumaran, Suraj Sasikumar, Sooraj K, Ranga Rao Gangavarapu, Rosy, ACS Catalysis, 15, 5982–5992. https://doi.org/10.1021/acscatal.5c00936
36. "Computational and Experimental Insights on the Role of ZnO Nanoplatelets Coated Separator in Stabilizing Lithium Metal Anodes", Ankush Kumar Singh, Rashmi Yadav, Madhurja Buragohain, Sooraj K, Rosy, Small, 21, 2505175. https://doi.org/10.1002/smll.202505175
35. "Fluorine-rich interface for garnet-based high-performance all-solid-state lithium batteries", Shruti Suriyakumar, Indu M Santhakumari, Souvik Ghosh, Anju Vakakuzhiyil Gopinathan, Sooraj K, Manikoth M Shaijumon, Chemical Science, 16, 7811-7821 . https://doi.org/10.1039/D5SC01107H
34. "π-Functionalized 1, 5-Diazocines with Diverse Intramolecular Connectivity to Maneuver Photophysical Properties and Electroluminescence", Anjitha Sebastian, Simi Achankunju, Swetha Nair, Kavya Rajeev, Anju V Gopinath, Vijay Kumar Maka, Sooraj K, KN Narayanan Unni, Keshaba Nanda Parida, Ishita Neogi, Journal of Materials Chemistry C, 13, 11800-11813 . https://doi.org/10.1039/D4TC05509H
33. "Structural phases and correlated thermal conductivities in bilayer investigated by Raman spectroscopy", Alok Kumar, Sameer Kumar Mallik, Susmita Jana, Ashis Kumar Panigrahi, Suman Roy, Himadri Nandan Mohanty, Jyotika Nanda, Babulu Pradhan, Gopal K Pradhan, B. R. K. Nanda, Satyaprakash Sahoo, Physical Review B, 111, 205433. https://doi.org/10.1103/PhysRevB.111.205433
32. "Mitigation of Illumination Sensitive Dark Current in Broadband Organic Photodiode Enabled by Robust Interface Engineering", Alvin Joseph, Anitha B Pillai, Muthukrishnan Sundaram, B. R. K. Nanda, Manoj AG Namboothiry, Advanced Energy Materials, 15, 2500748. https://doi.org/10.1002/aenm.202500748
31. "Enhancing Chemical Stability of Pt Ultrathin Films on Substrates by Controlled Intermixing of Pt-Zn at Interface", Peela Lasya, J Daljin, Allamula Ashok, Pandiri Sirish, Parasuraman Swaminathan, S. K. Yadav, Advanced Engineering Materials 27, 2500322. https://doi.org/10.1002/adem.202500322
30. "ZnTiO3-based Nanocomposite Coating Synthesized via Reactive Magnetron Co-Sputtering for Antibacterial Applications", Gimmi Guruprasad Engoor, Sowmya Selvaraj, Vignesh Muthuvijayan, S. K. Yadav, Sujatha Narayanan Unni, Nilesh Jayantilal Vasa, Ceramics International, 51, 35573-35581. https://doi.org/10.1016/j.ceramint.2025.05.279
29. "Extrapolative machine learning models for copolymers", Israrul H Hashmi, Rahul Karmakar, T. K. Patra, Molecular Systems Design & Engineering, 10, 158-166. https://doi.org/10.1039/D4ME00123K
28. "Discovery of unconventional and nonintuitive self-assembling peptide materials using experiment-driven machine learning", Y Nissi Talluri, Subramanian KRS Sankaranarayanan, H Christopher Fry, R. Batra, Science Advances, 11, 2375-2548. https://doi.org/10.1126/sciadv.adt9466
27. "Enhancing Experimental Efficiency in Materials Design: A Comparative Study of Taguchi and Machine Learning Methods", Shyam Prabhu, P Akshay Kumar, Antov Selwinston, Pavan Taduvai, Shreya Bairi, R. Batra, arXiv preprint. https://doi.org/10.48550/arXiv.2506.03910
26. "Magnetic Frameworks and Non-Magnetic Dopants: A Novel Strategy for Enhancing Thermoelectric Efficiency in Manganese Telluride – Mechanistic Insights into Charge Carrier Dynamics and Phonon Transport", Sri Sai Samhitha Gadhavajhala, Veera Prabu Kannan, Abhijeet J Kale, R. Batra, Soumya R Mishra, Bhuvanesh Srinivasan, Small, 21, 2411481. https://doi.org/10.1002/smll.202411481
25. "Polymer Property Prediction Using Machine Learning", Vijith Parambil, Ujjwal Tripathi, Hritik Goyal, R. Batra, Materials Informatics III: Challenges and Advances in Computational Chemistry and Physics, Springer, 41, 119-147. https://doi.org/10.1007/978-3-031-78724-9_5
24. "PURE: Policy-guided Unbiased REpresentations for structure-constrained molecular generation", Abhor Gupta, Barathi Lenin, Sean Current, R. Batra, Balaraman Ravindran, Karthik Raman, Srinivasan Parthasarathy, bioRxiv preprint. https://doi.org/10.1101/2025.05.21.655002
23. "Phosphole Substitution for Enhanced Power Conversion Efficiencies in Organic Solar Cells", Khushboo Bhardwaj, Pramod K Verma, Sharma S. R. K. C. Yamijala , Adv. Theory Simul., 8, 2500421. https://doi.org/10.1002/adts.202500421
22. "Parallelized Givens Ansatz for Molecular ground-states: Bridging Accuracy and Efficiency on NISQ Platforms", MR Nirmal, Ankit Khandelwal, Manoj Nambiar, Sharma S. R. K. C. Yamijala , arXiv preprint. https://arxiv.org/pdf/2504.18264
21. "Realizing Direct Hot-Electron Transfer from Metal Nanoparticles to Per-and Polyfluoroalkyl Substances", Pramod K Verma, Samir Kumar Nayak, Khushboo Bhardwaj, Sharma S. R. K. C. Yamijala , J. Phys. Chem. Lett., 16, 18, 4536–4546. https://pubs.acs.org/doi/full/10.1021/acs.jpclett.5c00373
20. "Probing phonon anharmonicity of multilayer Ti3C2𝑇𝑥 (𝑇: OH, O, or F) MXene through temperature- and pressure-dependent Raman studies", Kaushalya Kumari, R Thiyagarajan, Abhijeet J Kale, R. Batra, Srini Krishanmurty, K Sethupathi, MS Ramachandra Rao, Phys. Rev. B, 111, 115411. https://doi.org/10.1103/PhysRevB.111.115411
19. "Rouse mode analysis of chain relaxation in reversibly crosslinked polymer melts", Rahul Karmakar, Srikanth Sastry, Sanat K Kumar, T. K. Patra, Phys. Chem. Chem. Phys.,27, 13, 6777-6785. https://doi.org/10.1039/D5CP00632E
18. "Thickening of liquids using copolymer grafted nanoparticles", Prama Adhya, Sachin MB Gautham, T. K. Patra, Manish Kaushal, Titash Mondal, Soft Matter, 21, 21, 4156-4164. https://doi.org/10.1039/D5SM00241A
17. "Lattice Dynamics and Phonon Anharmonicity in Cs2B′B″X6 (B′ = Ag, Na; B″ = Bi, In; X = Cl, Br) Halide Double Perovskites", Athrey C Dakshinamurthy, Sayan Ghosh, Susmita Jana, B. R. K. Nanda, and Chandran Sudakar, J. Phys. Chem. C., 129, 19, 9007–9017. https://pubs.acs.org/doi/full/10.1021/acs.jpcc.5c01577
16. "Fe2O3 Nanoflakes ‐ WS2 Nanosheets Heterojunctions for Multi‐Fold Enhancement in Photoelectrochemical Solar Energy Conversion", Govinda Chandra Behera, Bubunu Biswal, Jatin Kumar Bidika, B. R. K. Nanda, Subbiah Alwarappan, Jatindra K Rath, and Somnath C. Roy, Small, 21, 8, 2406715. https://doi.org/10.1002/smll.202406715
15. "Nanotetrapods Promote Polymer Flow Through Confinement Induced Packing Frustration", Jotypriya Sarkar, Sachin M B Gautham, Fariyad Ali, Mithun Madhusudanan ,Harshit Yadav, Anindya Datta, T. K. Patra, Sivasurender Chandran, Mithun Chowdhury, ChemRxiv preprint. https://doi.org/10.26434/chemrxiv-2025-8fv73
14. "Autonomous platform for solution processing of electronic polymers", Chengshi Wang, Yeon-Ju Kim, Aikaterini Vriza, R. Batra, Arun Baskaran, Naisong Shan, Nan Li, Pierre Darancet, Logan Ward, Yuzi Liu, Maria K. Y. Chan, Subramanian K.R.S. Sankaranarayanan, H. Christopher Fry, C. Suzanne Miller, Henry Chan, Jie Xu, Nature Communications, 16, 1498. https://doi.org/10.1038/s41467-024-55655-3
13. "An explainable ML model for binary LJ fluids", Israrul H Hashmi, Rahul Karmakar, Marripelli Maniteja, Kumar Ayush, T. K. Patra, Soft Matter, 21, 36, 7100-7109. https://doi.org/10.1039/D5SM00198F
12. "An Expeditious Synthesis of Near-Infrared-Absorbing Imide-Based Graphene Nanoribbons and Their Photothermal Properties", Akash Shamrao Nandgaye, Kalpak Ghosh, Sharma S. R. K. C. Yamijala , Kotagiri Venkata Rao, Angew. Chem. Int. Ed., 64, 7, e202418955. https://doi.org/10.1002/anie.202418955
11. "Photochemical CO2 Reduction Using a Lead-Free Cs2AgMCl6 (M= Bi, In, and Sb) Double Perovskite toward Selective Formic Acid Production", Alamelu Kaliyaperumal, Abhijitha Valalahally Gopala, Govardhan Pandurangappa, B. R. K. Nanda, Raghuram Chetty, Aravind Kumar Chandiran, ACS Appl. Mater. Interfaces, 17, 9, 13896–13904. https://pubs.acs.org/doi/10.1021/acsami.4c20216
10. "Defect-Induced Li-Ion Trapping and Hopping in a Grain Boundary-Engineered Li1.3Al0.3Ti1.7(PO4)3 Solid-State Electrolyte", Sayan Ghosh, Subhajit Nandy, Abhijitha Valalahally Gopala, T. K. Patra, Keun Hwa Chae, B. R. K. Nanda, Chandran Sudakar, ACS Appl. Mater. Interfaces, 17, 6, 9460–9474. https://pubs.acs.org/doi/full/10.1021/acsami.4c21057
9. "Thermodynamics and kinetics of Ti2N formation by N atom intercalation in Ti: A density functional theory study", J Varalakshmi, S. K. Yadav, Physica B: Condensed Matter, 699, 416829. https://doi.org/10.1016/j.physb.2024.416829
8. "Formation and Evolution of Solid Electrolyte Interphase at Calcium Surfaces", Subhadeep Banerjee, Sharma S. R. K. C. Yamijala , ACS Appl. Energy Mater., 8, 9, 5936–5947. https://doi.org/10.1021/acsaem.5c00346
7. "Fabry–Perot Resonances in Rb3Sb2I9 Microcrystals for Optical Sensing Applications", Ayusmin Panda, Rakshitha H Ashwath, Chandran Sudakar, B. R. K. Nanda, ACS Appl. Opt. Mater., 3, 1, 144–152. https://doi.org/10.1021/acsaom.4c00438
6. "Outstanding Specific Energy Achieved via Reversible Cycling of V4+/V2+ Redox couple in N-doped carbon coated Na3V2 (PO4) 2F3: An ex-situ XRD, XPS and XAS study", P Laxman Mani Kanta, M Venkatesh, Subhajit Nandy, Keun Hwa Chae, N Lakshmi Priya, S. K. Yadav, R Gopalan, Bijoy Das, Materials Today Energy, 48, 101802. https://doi.org/10.1016/j.mtener.2025.101802
5. "Reusability report: Deep learning-based analysis of images and spectroscopy data with AtomAI", Pragalbh Vashishtha, Hitesh Gupta Kattamuri, Nikhil Thawari, Murugaiyan Amirthalingam, R. Batra, Nature Machine Intelligence, 7, 79-84. https://www.nature.com/articles/s42256-024-00958-9
4. "Computer simulations of entropic cohesion in reversibly crosslinked polymers", Rahul Karmakar, Nayana Venkatareddy, Michele Valsecchi, Prabal K Maiti, Srikanth Sastry, Sanat K Kumar, T. K. Patra, Soft Matter, 21, 3, 348-355. https://doi.org/10.1039/D4SM01161A
3. "Extrapolative machine learning models for copolymers", Israrul H Hashmi, Rahul Karmakar, T. K. Patra, Mol. Syst. Des. Eng., 10, 158-166. https://doi.org/10.1039/D4ME00123K
2. "Machine learning enabled discovery of superhard and ultrahard carbon polymorphs", Karthik Balasubramanian, Sukriti Manna, Suvo Banik, Srilok Srinivasan, R. Batra, Subramanian Sankaranarayanan, Computational Materials Science, 246, 113506. https://doi.org/10.1016/j.commatsci.2024.113506
1. "Deterministic role of chemical bonding in the formation of altermagnetism: Reflection from the correlated electron system NiS", Arijit Mandal, Arindom Das, B. R. K. Nanda, Phys. Rev. B, 112, 014420. https://doi.org/10.1103/sm63-1dcx
2024
44. "Thermodynamics and Kinetics of Ti2N Formation by N Atom Intercalation in Ti", J Varalakshmi, S. K. Yadav, Physica B: Condensed Matter. https://doi.org/10.48550/arXiv.2410.09544
43. "Polymer Science and Engineering in India", Anindita Das, T. K. Patra, ACS Polymers Au. https://doi.org/10.1021/acspolymersau.4c00083
42. "Tunable magnetism in spin-half 𝐴-site ordered perovskites: CaCu3B4O12", Jatin Kumar Bidika, Sudip Mandal, Yuichi Shimakawa, Kalpataru Pradhan, B. R. K. Nanda, Phys. Rev. B 110, 165161. https://doi.org/10.1103/PhysRevB.110.165161
41. "Unconventional pairing in Ising superconductors: application to monolayer NbSe2", Subhojit Roy, Andreas Kreisel, Brian M Andersen, Shantanu Mukherjee, 2D Mater, 12, 015004. https://doi.org/10.1088/2053-1583/ad7b53
40. "Thermodynamics and Kinetics of Ti2N Formation by N Atom Intercalation in Ti", J Varalakshmi, S. K. Yadav. https://doi.org/10.48550/arXiv.2410.09544
39. "Discovery of Unconventional and Non-intuitive Self-assembling Peptide Materials using Experiment Driven Machine Learning", R. Batra, Y Nissi Talluri, Subramanian Sankaranarayanan, H Christopher Fry, (Preprint). https://doi.org/10.21203/rs.3.rs-5100605/v1
38. "Mononuclear phenoxy-imine Mg(II) compounds as catalysts for the ring-opening copolymerization of epoxides with CO2", Sourav Singha Roy, Sriparna Sarkar, Nikitha Srinivasan, PK Sudhadevi Antharjanam, Sooraj K, Debashis Chakraborty, Materials Today Chemistry, 41, 102330. https://doi.org/10.1016/j.mtchem.2024.102330
37. "Accelerated Sequence Design of Star Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learning", Jan-Michael Y Carrillo, Vijith Parambil, T. K. Patra, Zhan Chen, Thomas P Russell, Subramanian KRS Sankaranarayanan, Bobby G Sumpter, R. Batra, J. Phys. Chem. B, 128, 17, 4220–4230. https://doi.org/10.1021/acs.jpcb.3c08110
36. "Thermomechanical motion in single crystals triggered by de-solvation induced structural transformation: Molecular insights and actuation", Manjeet Singh, VG Abhijitha, B. R. K. Nanda, Swati Nag, Prasant K Nanda, Subash C Sahoo, Materials Today Chemistry 41, 102309. https://doi.org/10.1016/j.mtchem.2024.102309
35. "Extrapolative ML Models for Copolymers", Israrul H Hashmi, Rahul Karmakar, T. K. Patra. https://doi.org/10.48550/arXiv.2409.09691
34. "Hysteresis-Free Temperature Sensing with Printable Electronic Skins Made of Liquid Polyisoprene/CNTs", Ajay Haridas CP, Sayani Karmakar, T. K. Patra, Titash Mondal, ACS Appl Mater Interfaces 16, 36, 48176-48186. https://doi.org/10.1021/acsami.4c06263
33. "Designing a Refractory Binary Alloy with Low Oxygen Solubility", Vinod Sarky, Sufyan M Shaikh, PSVRA Kishor, S. K. Yadav, Alloys and Compounds, 1004, 175765. https://doi.org/10.1016/j.jallcom.2024.175765
32. "Hysteresis-Free Temperature Sensing with Printable Electronic Skins Made of Liquid Polyisoprene/CNTs", Muthamil Selvan T, Ajay Haridas CP, Sayani Karmakar, T. K. Patra, Titash Mondal, ACS Appl. Mater. Interfaces 2024. https://doi.org/10.1021/acsami.4c06263
31. "Molecular Mechanism of Reversible Gas Adsorption and Selectivity in ZIF-90", Rimita Bose, Ashok Yacham, T. K. Patra , Jithin John Varghese, Parasuraman Selvam, Niket S Kaisare, J. Phys. Chem. C, 128, 31, 13207–13216. https://doi.org/10.1021/acs.jpcc.4c01965
30. "α-Graphyne with Ultra-low Diffusion Barriers as a Promising Sodium-ion Battery Anode and a Computational Scheme for Accurate Estimation of Theoretical Specific Capacity", Babuji Dandigunta, Abhijitha V G, Yamijala Sharma SRKC and B. R. K. Nanda, Nanoscale. https://doi.org/10.1039/D4NR02797C
29. "Emergence of giant orbital Hall and tunable spin Hall effects in centrosymmetric transition metal dichalcogenides", Pratik Sahu, Jatin Kumar Bidika, Bubunu Biswal, S Satpathy, B. R. K. Nanda, Phys. Rev. B 110, 054403. https://doi.org/10.1103/PhysRevB.110.054403
28. "Valley-driven orbital polarization induced by a magnetic impurity in monolayer NbSe2", A. Chauhan, M. Gupta, T. Gautam, B. R. K. Nanda, and S. Satpathy, Phys. Rev. B 110, L041119. https://doi.org/10.1103/PhysRevB.110.L041119
27. "Room Temperature, Twist Angle, Independent Momentum Direct Interlayer Excitons in van der Waals heterostructures with Wide Spectral Tunability", S. Poudyal, M. Deka, P. Adhikary, P. K. Barman, R. Yadav, B. Biswal, R. Rajarapu, Shantanu Mukherjee and B. R. K. Nanda, A. Singh, and A. Misra, Nano Letters , 24, 31, 9575–9582. https://doi.org/10.1021/acs.nanolett.4c02180
26. "AB-stacked bilayer β12–borophene as a promising anode material for alkali metal-ion batteries", Ankita Narwal, Subhadeep Banerjee, Sandeep K Reddy, Sharma S. R. K. C. Yamijala . https://doi.org/10.26434/chemrxiv-2024-50rgr
25. "Understanding Ion Distribution and Diffusion in Solid Polymer Electrolytes", Ganesh K Rajahmundry, T. K. Patra, Langmuir, 40, 36, 18942–18949 https://doi.org/10.1021/acs.langmuir.4c01543
24. "Interparticle Antigalvanic Reactions of Atomically Precise Silver Nanoclusters with Plasmonic Gold Nanoparticles: Interfacial Control of Atomic Exchange", Paulami Bose, Jayoti Roy, Vikash Khokhar, Biswajit Mondal, Ganapati Natarajan, Sujan Manna, Vivek Yadav, Anupriya Nyayban, Sharma S. R. K. C. Yamijala , Nonappa, Thalappil Pradeep, J.Chem. Mater. https://doi.org/10.1021/acs.chemmater.4c00620
23. "Dispersion‐driven cooperativity in alkyl perylene diimide oligomers: insights from density functional theory", Rahul Sahu, Sharma S. R. K. C. Yamijala , Kotagiri Venkata Rao, Sandeep Kumar Reddy, Journal ChemPhysChem, e202400235. https://doi.org/10.1002/cphc.202400235
22. "Identification of Environmentally Friendly Solvents to Exfoliate and Stabilize the Dispersions of Antimony Sulfide Nanosheets for Optoelectronic Applications", Priyabrata Sahoo, Vijaya Kumar Gangaiah, Kuntal Singh, Ankita Narwal, Sandeep Kumar Reddy, Sharma S. R. K. C. Yamijala , KDM Rao, HSS Ramakrishna Matte, ACS Appl. Nano Mater. 7, 11, 13447–13456. https://doi.org/10.1021/acsanm.4c01915
21. "Spontaneous α‐C‐H Carboxylation of Ketones by Gaseous CO2 at the Air‐water Interface of Aqueous Microdroplets", Pallab Basuri, Sinchan Mukhopadhyay, KSSV Prasad Reddy, Keerthana Unni, BK Spoorthi, Jenifer Shantha Kumar, Sharma S. R. K. C. Yamijala , Thalappil Pradeep, Journal-Angewandte Chemie, Pages-e202403229. https://doi.org/10.1002/ange.202403229
20. "Charge and magnetic ordering near inhomogeneities in monolayer 2H-NbSe2", Buddhadeb Debnath, Mayank Gupta, B. R. K. Nanda and Shantanu Mukherjee, Phys. Rev. B 109, 174212. https://doi.org/10.1103/PhysRevB.109.174212
19. "Nanostructured Ternary Bismuth–Antimony Trichalcogenide/Au Heterostructure Boosts Electrocatalytic Hydrogen Evolution Reaction", Naduvile Purayil Dileep, Mithun C Madhusudhanan, Lakshmi K Puthenveettil, Vipin Yadav, Stephen N Myakala, Manikoth M Shaijumon, Sooraj K, ACS Appl. Energy Mater, 7, 9, 3688–3699. https://doi.org/10.1021/acsaem.4c00046
18. "Active and Transfer Learning of High-Dimensional Neural Network Potentials for Transition Metals", Bilvin Varughese, Sukriti Manna, Troy D Loeffler, R. Batra, Mathew J Cherukara, Subramanian KRS Sankaranarayanan, ACS Appl. Mater. Interfaces, 16, 20681–20692. https://doi.org/10.1021/acsami.3c15399
17. "Single transition metal atom catalyst for high performance Li-S battery with graphdiyne-graphene heterostructure host: ADFT investigation + ML predictions", Abhijitha V G, Rohit Batra and B. R. K. Nanda, ACS Catal. 14, 8874–8888. https://doi.org/10.1021/acscatal.4c02066
16. "Accelerated Sequence Design of Star Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learning", Jan-Michael Y Carrillo, Vijith Parambil, T. K. Patra, Zhan Chen, Thomas P Russell, Subramanian KRS Sankaranarayanan, Bobby G Sumpter, R. Batra, J. Phys. Chem. B, 128, 17, 4220–4230. https://doi.org/10.1021/acs.jpcb.3c08110
15. "Explainability and extrapolation of machine learning models for predicting the glass transition temperature of polymers", Agrim Babbar, Sriram Ragunathan, Debirupa Mitra, Arnab Dutta, T. K. Patra, J. Polymer Science, 62, 1175-1186. https://doi.org/10.1002/pol.20230714
14. "Accelerating defect predictions in semiconductors using graph neural networks", Md Habibur Rahman, Prince Gollapalli, Panayotis Manganaris, S. K. Yadav, Ghanshyam Pilania, Brian DeCost, Kamal Choudhary, Arun Mannodi-Kanakkithodi. APL Mach. Learn. 2, 016122. https://doi.org/10.1063/5.0176333
13. "Interplay of doping-induced itinerancy and orbital hybridization and their influence on the magnetic and transport properties of (Y 1-xCax) 2Ru 2O 7", Soumyakanta Panda, Amit Chauhan, B. R. K. Nanda and N. Mohapatra. Phys. Rev. B 109, 184423. https://doi.org/10.1103/PhysRevB.109.184423
12. "Enhancement of Quantum Efficiency in Perovskite Solar Cells through Whispering Gallery Modes from Titanium Oxide Micro-resonators", Ayusmin Panda. C. Sudakar, and B. R. K. Nanda. Adv. Photonics Res., 2300339. https://doi.org/10.1002/adpr.202300339
11. "Entropic Cohesion in Vitrimers", Rahul Karmakar, Himanshu, Srikanth Sastry, Sanat K Kumar, T. K. Patra. https://doi.org/10.48550/arXiv.2402.16226
10. "Resource-Efficient Quantum Circuits for Molecular Simulations: A Case Study of Umbrella Inversion in Ammonia", M.R. Nirmal, Kalpak Ghosh, Sumit Kumar, Manoj Nambiar, Sharma S. R. K. C. Yamijala , IEEE, 1034-1039. https://doi.org/10.1109/COMSNETS59351.2024.10427294
9. "Computing accurate bond dissociation energies of emerging per-and polyfluoroalkyl substances: Achieving chemical accuracy using connectivity-based hierarchy schemes", Samir Kumar Nayak, Sharma S. R. K. C. Yamijala , J. Hazardous Materials, 468, 133804. https://doi.org/10.1016/j.jhazmat.2024.133804
8. "Unveiling Double A-Site Cation Perovskite-Inspired Materials: From 0D-Cs3Bi2I9 to 2D-Cs2AgBi2I9 with Enhanced Charge Transport", Mozakkar Hossain, Kuntal Singh, Ankita Narwal, Md Sariful Sheikh, Sandeep K Reddy, Kiran Vankayala, Asha Singh, Saleem Khan, Salahuddin Khan, Praveen Kumar Velpula, Manohar Chirumamilla, Sharma S. R. K. C. Yamijala , G Krishnamurthy Grandhi, Paola Vivo, KDM Rao, J.Chem. Mater. 36, 16, 7781–7791. . https://doi.org/10.1021/acs.chemmater.4c01045
7. "Formation and Dissociation of Dimethyl Ether Clathrate Hydrate in Interstellar Ice Mimics", Bijesh K Malla, Gaurav Vishwakarma, Soham Chowdhury, Samir Kumar Nayak, Sharma S. R. K. C. Yamijala , Thalappil Pradeep. J. Phys. Chem. 128, 6, 2463–2470. https://pubs.acs.org/doi/10.1021/acs.jpcc.3c07792
6. "Doping induced singlet to triplet superconducting transition in Ba2CuO3+δ", Priyo Adhikary, Mayank Gupta,B. R. K. Nanda and Shantanu Mukherjee, Phys. Rev. B 109, 224503. https://doi.org/10.1103/PhysRevB.109.224503
5. "A First-principles Study of Electro-catalytic Reduction of CO 2 on Transition Metal Doped Stanene", Sudatta Giri, S. K. Yadav, Debolina Misra, Phys. Chem. Chem. Phys., 2024, 26, 4579-4588. https://doi.org/10.1039/D3CP04841A
4."Entropy-stabilized binary alloys", Rafshan Ul Atik, Sufyan M Shaikh, Hitanshu Sachania", S. K. Yadav, J. Scripta Materialia, Volume 238, 115765. https://doi.org/10.1016/j.scriptamat.2023.115765
3. "Unique dxy superconducting state in the cuprate Ba2CuO3.25", Priyo Adhikary, Mayank Gupta, Amit Chauhan, Sashi Satpathy, Shantanu Mukherjee and B. R. K. Nanda, Phys. Rev. B 109, L020505. https://doi.org/10.1103/PhysRevB.109.L020505
2. "Predicting the pair correlation functions of silicate and borosilicate glasses using machine learning", Kumar Ayush, Pooja Sahu, Sk Musharaf Ali, T. K. Patra, Phys. Chem. Chem. Phys. 26, 1094-1104. https://doi.org/10.1039/D3CP05136F
1. "Si2BN Nanosheet as an anchoring cathode material for realizing high capacity Al-ion battery", Abhijitha V. G, S. B. Mishra, B. R. K. Nanda, J. Energy Storage, 77, 109913. https://doi.org/10.1016/j.est.2023.109913
2023
50. "Electronic structure and optoelectronic properties of halide double perovskites: Fundamental insights and design of a theoretical workflow", M. Gupta, S. Jana, and B. R. K. Nanda, Chemistry of Materials, 36, 1. https://doi.org/10.1021/acs.chemmater.3c01048
49. "Improving the photoresponse of magnetron sputtered titania films by optimizing substrate and electrode configuration", A Sudha, Allamula Ashok, Sanjeev Patil, P Swaminathan, S. K. Yadav, Solar Energy, 266, 112163. https://doi.org/10.1016/j.solener.2023.112163
48. “Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers", K Ghosh, S Kumar, NM Rajan, Sharma S. R. K. C. Yamijala, ACS Omega, 8, 50, 48211–48220. https://doi.org/10.1021/acsomega.3c07364
47. "QRChEM: A Deep Learning Framework for Materials Property Prediction and Design Using QR Codes", Haripriyan U, K Rahul Krishna, Jain R; Kumar R, T. K. Patra, ACS Eng. 4, 1, 91–98. https://doi.org/10.1021/acsengineeringau.3c00055
46. “Formation of spin-orbital entangled 2D electron gas in layer delta-doped bilayer iridate LaδSr3Ir2O7“, A. Chauhan, A. Mandal, and B. R. K. Nanda, Phys. Rev. Materials, 7, 114409. https://doi.org/10.1103/PhysRevMaterials.7.114409
45. "Electronic transport in VN/AlN/VNheterostructure: A semi-empirical tight binding based non-equilibrium Green’s function approach", H. Parvathy, M. Gupta, B. R. K. Nanda, S. Chandra, J. Mag. Materials, 586, 17119. http://dx.doi.org/10.2139/ssrn.4510162
44. “Improving the photoresponse of magnetron sputtered titania films by optimizing substrate and electrode configuration”, A Sudha, A Ashok, S Patil, S. K. Yadav, P Swaminathan, Solar Energy 266, 112163. https://doi.org/10.1016/j.solener.2023.112163
43. “Field-induced Structural and Orbital Transformations Leading to Large Bulk Photovoltaic Response in Modified Barium Titanate”, K. S. Priya, J. K. Bidika, S. Pal, D. Murali, B. R. K. Nanda, P. Murugavel, APL Materials, 11, 111112. https://doi.org/10.1063/5.0168076
42. “Quantum scattering cross-sections for O (3 P)+ N2 collisions for planetary aeronomy”, K Sanchit Kumar, Sumit Gacesa, Marko, El-Kork, Nayla, Sharma S. R. K. C. Yamijala , Monthly Notices of the Royal Astronomical Society, 526, Issue 4, 5675–5681, https://doi.org/10.1093/mnras/stad3149
41. “Origin of high stability, enhanced specific capacity, and low Li diffusion energy in Boron doped Li_3V_2(PO_4)_3”, D. S. Gavali, V. G. Abhijitha, B. R. K. Nanda, and Ranjit Thappa, J. Energy Storage, 69, 107899. https://doi.org/10.1016/j.est.2023.107899
40. ”Accelerating Defect Predictions in Semiconductors Using Graph Neural Networks”, MH Rahman, P Gollapalli, P Manganaris, S. K. Yadav, G Pilania, B DeCost, APL Mach. Learn. 2, 016122. https://doi.org/10.1063/5.0176333
39. “Dimension-Controlled Synthesis of Hybrid Mixed Halide Perovskites for Solar Cell Application”, T. Ghosh, M. Gupta, B. R. K. Nanda, K.Shankar, and D. Pradhan, ACS Appl. Mater. Interfaces, 15, 37, 43909–43924. ttps://doi.org/10.1021/acsami.3c09936
38. “Cobalt (III)-Catalyzed Free Amine Directed Site-Selective Allylation in 2-Aminobiaryls with Vinyl Cyclopropanes", Chowdhury, Deepan Ghosh, Suman Reddy, KSSV Prasad, Sharma S. R. K. C. Yamijala, Baidya, Mahiuddin, ACS Catal, 13, 19, 12543–12552. https://doi.org/10.1021/acscatal.3c03112
37. "Breakdown of Jeff = 0 and Jeff = 3/2 states and existence of large magnetic anisotropy energy in vacancy ordered 5d antifluorites: K2ReCl6, K2OsCl6, and K2IrCl6", A. Chauhan and B. R. K. Nanda. https://doi.org/10.48550/arXiv.2306.13876
36. “Developing Efficient Deep Learning Model for Predicting Copolymer Properties”, PCCP HOT Article, Himanshu and T. K. Patra Chemical Physics, 25, 25166. https://doi.org/10.1039/D3CP03100D
35. “Spin semi-metallic behavior and sublattice crossover in fully compensated ferrimagnetic half-Heusler compound (Co0.5Mn0.5)MnAl”, R. Harikrishnan, J. K. Bidika, A. J. Chelvane, B. R. K. Nanda, and Harish Kumar Phys. Rev. B 108, 094407. https://doi.org/10.1103/PhysRevB.108.094407
34. “Layered semimetal as electrodes for future CMOS based heterogeneous electronics”, B. Biswal, R. Rajarapu, S. Poudyal, R. Yadav, P. Barman, M. Mandal. R. Singh, B. R. K. Nanda, and A. Misra, Appl. Phys. Lett, 123, 113102. https://doi.org/10.1063/5.0164063
33. “nanoNET: Machine Learning Platform for Predicting Nanoparticles Distribution in a Polymer Matrix”, Kumar A and T. K. Patra, Soft Matter, 19, 29, 5502-5512. https://doi.org/10.1039/D3SM00567D
32. “Predicting Pair Correlation Functions of Glasses using Machine Learning”, Ayush K, Sahu P, Ali Sk M, T. K. Patra, Phys. Chem. Chem. Phys., 26, 1094-1104. https://doi.org/10.1039/D3CP05136F
31. "Effective tight-binding Hamiltonian for the low-energy electronic structure of the Cu-doped Lead Apatite and the parent compound" M. Gupta, S. Satpathy, and B. R. K. Nanda, https://doi.org/10.48550/arXiv.2308.13275
30. “Explainability and Transferability of Machine Learning Models for Predicting the Glass Transition Temperature of Polymers”, Babbar A, Ragunathan S, Mitra D, Dutta A, T. K. Patra, Revision Submitted to Journal of Polymer Science. https://doi.org/10.1002/pol.20230714
29. “Electron confinement in chain-doped transition metal dichalcogenides. A platform for spin-orbit coupled one-dimensional physics”, M. Gupta, A. Chauhan, S. Satpathy, and B. R. K. Nanda, Phys. Rev. B, 108, 075139. https://doi.org/10.1103/PhysRevB.108.075139
28. “Accelerated Design of Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learning”, J. M. Y. Carrillo, Vijith P, T. K. Patra, Z. Chen, T. P. Russell, S.K.R.S Sankaranarayanan, B. G. Sumpter, R. Batra, . Phys. Chem. B, 128, 17, 4220–4230. https://doi.org/10.1021/acs.jpcb.3c08110
27. “Role of interface hybridization on induced superconductivity in 1T'-WTe2 and 2H-NbSe2 heterostructures”, Anirban Das, Bent Weber, and Shantanu Mukherjee. Phys.Rev. B. 108. 075410. https://doi.org/10.1103/PhysRevB.108.075410
26. “Optimization of the Deposition Process Parameters of DC Magnetron Sputtering to Achieve Desired Deposition Rate Using Design of Experiment Method”, A Ashok, V Karan, P Lasya, D Jacob, P Swaminathan, S. K. Yadav,Journal of Electronic Materials 52 (10), 6851-6863. https://doi.org/10.1007/s11664-023-10628-y
25. “A review of emerging photoinduced degradation methods for per-and polyfluoroalkyl substances in water”, Ali, Zulfikhar A; Sharma S. R. K. C. Yamijala, Wong, Bryan M, Current Opinion in Chemical Engineering, Volume 41, 100947. https://doi.org/10.1016/j.coche.2023.100947
24. “Topochemical Syntheses of Polyarylopeptides Involving Large Molecular Motions: Frustrated Monomer Packing Leads to the Formation of Polymer Blends”, Raju C, Mridula K, Nikitha S, Sooraj K, Sureshan K. M, Angew. Chem. Int. Ed., e202306504. https://doi.org/10.1002/anie.202306504
23. “Bandgap engineered BaTiO_3 – based ferroelectric oxides for photovoltaic applications”, N. V. Sarath, A. Chauhan, J. K. Bidika, S. Pal, B. R. K. Nanda, and P. Murugavel, J. Appl. Phys. 134, 044101. https://doi.org/10.1063/5.0155390
22. “Stabilizing ultrathin Silver (Ag) films on different substrates”, A Ashok, PK Rana, D Jacob, P Lasya, PM Razi, S. K. Yadav. https://doi.org/10.48550/arXiv.2306.15575
21. “Lowering thermal conductivity in thermoelectric Ti2-xNiCoSnSb half Heusler high entropy alloys”, SR Mishra, A Karati, S Ghosh, RC Mallik, R Shabadi, PSSR Krishnan, S. K. Yadav; Journal of Material Science, 58, 10736–10752. http://dx.doi.org/10.1007/s10853-023-08664-4
20. “On the influence of enthalpy of formation on lattice distortion and intrinsic ductility of concentrated refractory alloys”, SM Shaikh, BS Murty, S. K. Yadav; Journal of Applied Physics 134 (3). https://doi.org/10.1063/5.0157728
19. “Low-Lattice Thermal Conductivity in Zr-Doped Ti2NiCoSnSb Thermoelectric Double Half-Heusler Alloys”, SR Mishra, LP Tan, V Trivedi, M Battabyal, PS Sankara Rama Krishnan, S. K. Yadav, ACS Applied Energy Materials, 6, 11, 6262–6277. https://doi.org/10.1021/acsaem.3c00785
18. “Excellent photo actuation in crystal-polymer composite by transfer of mechanical energy”, M. Singh, V. G. Abhijitha, B. R. K. Nanda, D. Pareek, S. Nath, S. Anwar, A. Kumar, P. K. Nanda, and S. C. Sahoo, Chemical Engineering Journal, 464, 142665. https://doi.org/10.1016/j.cej.2023.142665
17. “Dynamic Crosslinking Creates Reprocessable and Compatibilized Thermosets Upcycled from Immiscible Thermoplastic Mixtures”, Clarke R. W, Sandmeier T, Franklin K A, Reich D, Vengallur N, T. K. Patra, Kumar S K, Rovis T, and Chen E Y X, Nature 616, 731. https://doi.org/10.1038/s41586-023-05858-3
16. “Enhanced Thermoelectric Efficiency in P-Type Mg3Sb2: Role of Monovalent Atoms Codoping at Mg sites”, M Tiadi, V Trivedi, S Kumar, PK Jain, S. K. Yadav, R Gopalan, ACS Applied Materials & Interfaces 15 (16), 20175-20190. https://doi.org/10.1021/acsami.3c02151
15. “Designing a thermodynamically stable and intrinsically ductile refractory alloy”, SM Shaikh, BS Murty, S. K. Yadav, Journal of Alloys and Compounds 939, 168597. https://doi.org/10.1016/j.jallcom.2022.168597
14. “Promising anode materials for alkali metal ion batteries: a case study on cobalt anti-MXenes” - Physical Chemistry Chemical Physics, 25, 11789-11804, Banerjee, Subhadeep; Narwal, Ankita; Reddy, Sandeep K; Sharma S. R. K. C. Yamijala. https://doi.org/10.1039/D3CP01025B
13. “Signatures of orbital selective Mott state in doped Sr3Ru2O7”, Debnath, Buddhadeb, Anirban Das, Priyo Adhikary, and Shantanu Mukherjee. Phys. Rev. Materials. 7. 35001. https://doi.org/10.1103/PhysRevMaterials.7.035001
12. "Predicting Formation of Chemically Graded Metal/Ceramic Interfaces", P Gollapalli, P Kishor, S. K. Yadav; Computational Material Science, Volume 224, 112155. https://doi.org/10.1016/j.commatsci.2023.112155
11. “High energy-power characteristics of microstructurally engineered sodium vanadium phosphate in full cell level”, PLM Kanta, M Venkatesh, S. K. Yadav, B Das, R Gopalan, Applied Energy 334, 120665. https://doi.org/10.1016/j.apenergy.2023.120665
10. “Induced Migration of CO2 from Hydrate Cages to Amorphous Solid Water under Ultrahigh Vacuum and Cryogenic Conditions”, Vishwakarma, Gaurav Malla Bijesh K, Reddy, KSSV Prasad Ghosh, Jyotirmoy Chowdhury, Soham Sharma S. R. K. C. Yamijala, Reddy, Sandeep K Kumar, Rajnish, Pradeep Thalappil, J. Phys. Chem. Lett 14, 11, 2823–2829. https://doi.org/10.1021/acs.jpclett.3c00373
9. “Interlayer hybridization in a van der Waals quantum spin-Hall insulator/superconductor heterostructure”, Bussolotti, Fabio, Hiroyo Kawai, Ivan Verzhbitskiy, Wei Tao, Duc-Quan Ho, Anirban Das, Junxiang Jia, Shantanu Mukherjee, Bent Weber, and Kuan Eng Johnson Goh, AIP Advances. 13, 35115. 2023. https://doi.org/10.1063/5.0130393
8. “Effect of substrate temperature on the optical properties of DC magnetron sputtered copper oxide thin films”, AM Koshy, A Sudha, S. K. Yadav, P Swaminatha Physica B, Condensed Matter 650, 414452. https://doi.org/10.1016/j.physb.2022.414452
7. “Tuning the interplay of spin-orbit coupling and trigonal crystal-field effect in the Ising-like spin system Ca3 Co2 O6”, Santanu De, Amit Chauhan, B. R. K. Nanda, and A. Banerjee, Phys. Rev. B 107, 014418. https://doi.org/10.1103/PhysRevB.107.014418
6. “Role of electronic binding energy on the stability of B, C, N, and O in Fe”, P Kishor, P Gollapalli, D Misra, P Oza, S. K. Yadav, Physica B, Condensed Matter 668, 415264. https://dx.doi.org/10.2139/ssrn.4325463
5. “Anionic Alloying in Hybrid Halide Cs2AgBiBr6–xClx Double Perovskites: Is it True Alloying or Preferential Occupation of Halide Ions in MX6 Octahedra?”, A. C. Dakshinamurthy, M. Gupta, B. R. K. Nanda, and Chandran Sudakar, J. Phys. Chem. C 127, 3, 1588–1597. https://doi.org/10.102/acs.jpcc.2c05806
4. ”Correction: Accelerating copolymer inverse design using monte carlo tree search", Troy D Loeffler, Subramanian KRS Sankaranarayanan Tarak Patra, Nanoscale, 12, 23653–23662, https://doi.org/10.1039/D3NR90182C
3. “Polymer sequence design via molecular simulation-based active learning”, Soft Matter,19, 2, 282-294, Ramesh P. S and T. K. Patra. https://doi.org/10.1039/D2SM01193J
2. “Simultaneous optical trapping and magnetic micromanipulation of ferromagnetic iron-doped upconversion microparticles in six degrees of freedom”, G. Nalupurackal, M. Lokesh, R. Vaippully, Amit Chauhan, B. R. K. Nanda, C. Sudakar, H. C. Kotamarthi, A. Jannasch, E. Schffer, J. Senthilselvan, and B. Roy, ACS Applied Optical Materials, 1, 615. https://doi.org/10.48550/arXiv.2203.02152
1. “Revisiting the Relation Between the Stability of the LUMO of the Electrolytes and the Kinetics of Solid Electrolyte Interface Formation in Lithium-and Post-Lithium-ion Batteries”, Madhusudhanan M. C, Sreelakshmi A, Swetha N, Nikitha S., Madhurja B., Sooraj K, Batter Supercaps, 6, e202200430. tps://doi.org/10.1002/batt.202200430
2022
33. "Formation of the skyrmionic polaron by Rashba and Dresselhaus spin-orbit coupling", Pratik Sahu, B. R. K. Nanda, and S. Satpathy, Phys. Rev. B 106, 224403. https://doi.org/10.1103/PhysRevB.106.224403
32. “Disorder stabilized breached-pair phase in an s-wave superconductor”, Karmakar, Madhuparna, Subhojit Roy, Shantanu Mukherjee, and Rajesh Narayanan, Phys Rev Research. 4. 43159. https://doi.org/10.1103/PhysRevResearch.4.043159
31. "Efficient probabilistic computing with stochastic perovskite nickelates", Tae Joon Park, Kemal Selcuk, Hai-Tian Zhang, Sukriti Manna, R. Batra, Qi Wang, Haoming Yu, Navid Anjum Aadit, Subramanian K. R. S. Sankaranarayanan, Hua Zhou, Kerem Y. Camsari, and Shriram Ramanathan, Nano Letters 22, 21,8654. https://doi.org/10.1021/acs.nanolett.2c03223
30. “Machine learning overcomes human bias in the discovery of self-assembling peptides”, R. Batra, Troy D Loeffler, Henry Chan, Srilok Srinivasan, Honggang Cui, Ivan V Korendovych, Vikas Nanda, Liam C Palmer, Lee A Solomon, H Christopher Fry, Subramanian KRS Sankaranarayanan, Nature Chemistry 14, 1427–1435. https://doi.org/10.1038/s41557-022-01055-3
29. "Electronic structure and magnetic properties of 3d−4f double perovskite material", S. Kundu, A. Pal, Amit Chauhan, K. Patro, K. Anand, S. Rana, V. G. Sathe, Amish G. Joshi, P. Pal, K. Sethupathi, B. R. K. Nanda, and P. Khuntia, Phys. Rev. Materials 6, 104401. https://doi.org/10.1103/PhysRevMaterials.6.104401
28. "Stabilization of A-site ordered perovskites and formation of spin-half antiferromagnetic lattice: CaCu3Ti4O12 and CaCu3Zr4O12", J. K. Bidika, Amit Chauhan, and B. R. K. Nanda, Phys. Rev. B 106, 115152. https://doi.org/10.1103/PhysRevB.106.115152
27. “Deep learning potential of mean force between polymer grafted nanoparticles”, Gautham S M B and T. K. Patra, Soft Matter, 18, 41, 7909-7916. https://doi.org/10.1039/D2SM00945E
26. “Tuning the many-body interactions in a helical Luttinger liquid”, Jia Junxiang, Elizabeth Marcellina, Anirban Das, Michael S. Lodge, BaoKai Wang, Duc-Quan Ho, Riddhi Biswas, Shantanu Mukherjee, Nature Communications, 13, 6046 https://doi.org/10.48550/arXiv.2209.10422
25. "Regulating Polysulfide Conversion Kinetics Using Tungsten Diboride as Additive For High-Performance Li–S Battery", T. S. Sahu, Avijitha V. G., I. Pal, S. Sau, M. Gautam, B. R. K. Nanda, S. Mitra, Small, 18, 2203222. https://doi.org/10.1002/smll.202203222
24. "Design of an aluminium ion battery with a graphyne host: lowest volume expansion, high stability and low diffusion barriers", Abhijitha V. G, S. B. Mishra, S. Ramaprabhu, and B. R. K. Nanda, Nanoscale Adv, 4, 3870-3882. https://doi.org/10.1039/D2NA00058J
23. "High-Energy Ni-Rich LiNi0.85Co0.1Mn0.05O2 Cathode Material for Li-Ion Batteries Enhanced by Nd- and Y-Doping", A Structural, Electrochemical, and Thermal Investigation Levartovsky Y, Chakraborty A, Sooraj K, Maiti S., Grinblat J, Talianker M, Major D. T, Aurbach D, ACS Appl. Energy Mater. 5, 11142-11151. https://doi.org/10.1021/acsaem.2c01731
22. "Topochemical cycloaddition reaction between an azide and an internal alkyne Raju C", Sooraj K, Sureshan K. M Angew, Chem. Int. Ed. 134, e202210453. https://doi.org/10.1002/anie.202210453
21. “Thermoelectric properties of a high entropy half-Heusler alloy processed by a fast powder metallurgy route”, A Karati, SR Mishra, S Ghosh, RC Mallik, R Shabadi, RV Ramanujan, S. K. Yadav, Journal of Alloys and Compounds 924, 166108. https://doi.org/10.1016/j.jallcom.2022.166108
20. "Machine learning the metastable phase diagram of covalently bonded carbon”, S. Srinivasan, R. Batra, D. Luo, T. Loeffler, S. Manna, H. Chan, L. Yang, W. Yang, J. Wen, P. Darancet and S. K.R.S. Sankaranarayanan, Nature Communications 13. 1, 1. https://doi.org/10.1038/s41467-022-30820-8
19. "Cooperative Supramolecular Polymerization Guided by Dispersive Interactions", Kotha Srinu, Sahu Rahul, Srideep Dasari, Sharma S. R. K. C. Yamijala, Kumar Reddy, Sandeep Venkata, Rao Kotagiri, Chemistry–An Asian Journal 17, e202200494.
https://doi.org/10.1002/asia.20220049418. “Annealing-induced changes in optoelectronic properties of sputtered copper oxide films”, AM Koshy, A Sudha, P Gollapalli, S. K. Yadav, P Swaminathan, Journal of Materials in Electronics 33, 17, 13539-13546. http://dx.doi.org/10.1007/s10854-022-08288-5
17. "Degradation of per-and polyfluoroalkyl substances with hydrated electrons: a new mechanism from first-principles calculations", Biswas, Sohag, Sharma S. R. K. C. Yamijala, Wong, Bryan M, Environmental Science & Technology 56, 8167-8175.
16. “Sequence-Defined Pareto Frontier of a Copolymer Structure”, Bale A, Gautham S, T. K. Patra, Journal of Polymer Science 60, 2100. https://doi.org/10.1002/pol.20220088
15. “Multiband superconductivity in strongly hybridized 1 T?? WTe 2/NbSe 2 heterostructures”, Tao, Wei, Zheng Jue Tong, Anirban Das, Duc-Quan Ho, Yudai Sato, Masahiro Haze, Junxiang Jiam, Shantanu Mukherjee Phys. Rev. B. 105, 94512. https://doi.org/10.1103/PhysRevB.105.094512
14. "Single amino acid bionanozyme for environmental remediation", Makam, Pandeeswar, Sharma S. R. K. C. Yamijala, Bhadram, Venkata S -Shimon, Linda JW Wong, Bryan M Gazit, Ehud, Nature communications, 13, 1505. http://dx.doi.org/10.1038/s41467-022-28942-0
13. "Identification of Crucial Intermediates in the Formation of Humins from Cellulose-Derived Platform Chemicals Under Brønsted Acid Catalyzed Reaction Conditions", P. S. Divya, Swetha Nair, and Sooraj K, ChemPhysChem, 23, e202200057. https://doi.org/10.1002/cphc.202200057
12. "Density Functional Tight Binding Calculations for Probing Electronic‐Excited States of Large Systems", Sharma S. R. K. C. Yamijala; Oviedo, Ma Belén; Wong, Bryan M, Reviews in Computational Chemistry, 32, 45-79. https://doi.org/10.1002/9781119625933.ch2
11. "Multi-reward reinforcement learning based bond-order potential to study strain-assisted phase transitions in phosphorene", Koneru, R. Batra, S. Manna, T. D. Loeffler, H. Chan, M. Sternberg, A. Avarca, H. Singh, M. J. Cherukara and S. K. R. S. Sankaranarayanan, The Journal of Physical Chemistry Letters 13. 7, 1886. https://doi.org/10.1021/acs.jpclett.1c03551
10. “Work function of van der Waals topological semimetals: Experiment and theory”, B. Biswal, S. B. Mishra, R. Yadav, S. Poudyal, R. Rajarapu, K. P. Barman, K. R. Pandurang, M. Mandal, R. P. Singh, B. R. K. Nanda, and A. Mishra, Appl. Phys. Lett. 120, 093101. https://doi.org/10.1063/5.0079032
9. “Non-trivial impurity and field effects in topological Kondo insulator SmB6”, Guha Roy S, Das A, Mukherjee Shantanu. Materials Today Proceedings. 55, 166. https://doi.org/10.1016/j.matpr.2022.01.193
8. “Spin texture as polarization fingerprint of halide perovskites”. Mayank Gupta and B. R. K. Nanda, Phys. Rev. B 105,035129. https://doi.org/10.1103/PhysRevB.105.035129
7. “Exploration of trivial and nontrivial electronic phases and of collinear and noncollinear magnetic phases in low-spin d5 perovskites”, Amit Chauhan and B. R. K. Nanda, Phys. Rev. B 105, 045127. https://doi.org/10.1103/PhysRevB.105.045127
6. "Learning in continuous action space for developing high dimensional potential energy models", S. Manna, T. D. Loeffler, R. Batra, S. Banik, H. Chan, B. Varughese, K. Sasikumar, M. Sternberg, T. Peterka, M. J. Cherukara, S. K. Gray, B. G. Sumpter and Sankaranarayanan, Nature communications 13.1, 1. https://doi.org/10.1038/s41467-021-27849-6
5. "Localized thermal spike driven morphology and electronic structure transformation in swift heavy ion irradiated TiO2 nanorods", S. Dey, A. Chakravorty, S. B. Mishra, N. Khatun, A. Hazra, and B. R. K. Nanda, C. Sudakar, K. Debdulal, S. C. Roy, Nanoscale Adv, 4, 241-249. http://dx.doi.org/10.1039/D1NA00666E
4. "Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory", Sharma S. R. K. C. Yamijala; Shinde, Ravindra; Hanasaki, Kota; Ali, Zulfikhar A Wong, Bryan M, Journal of hazardous materials 423, 127026. https://doi.org/10.1016/j.jhazmat.2021.127026
3. "Synthesis and molecular structure of half-sandwich ruthenium (II) complexes containing pyrazolyl ligands Solvent induced geometrical change in κ2-scorpionate supported complex", Reshma, G Nakul, S Mahitha, PM Kulkarni, Naveen V Senthurpandi, Dineshchakravarthy Sharma S. R. K. C. Yamijala, Brennessel, William W Jones, William D, Journal of Molecular Structure 1251, 132005. https://doi.org/10.1016/j.molstruc.2021.132005
2. "Secondary Structure Tuning of a Pseudoprotein Between β-Meander and α-Helical Forms in the Solid-State", Vignesh A, Mithun C. M, Sooraj K, Sureshan K. M, Angew. Chem. Int. 61, e202280462. https://doi.org/10.1002/anie.202113129
1. “3-D Interface Augmented Ultrathin Transparent and Conductive Metal Layer Supported on Substrates and Methods of fabrication thereof”, S. K. Yadav, A Ashok, P Lasya, D J, IN Patent App. 202, 241, 077, 010.
2021
32. "Chemically and electrically tunable spin polarization in ferroelectric Cd-based hybrid organic-inorganic perovskites", Ravi Kashikar, P. S. Ghosh, S. Lisenkov, B. R. K. Nanda, and I. Ponomareva, Phys. Rev. B, 104, 235132. https://doi.org/10.1103/PhysRevB.104.235132
31. “Data-driven methods for accelerating polymer design”, T. K. Patra, ACS Polym. Au, 2, 1, 8–26. https://doi.org/10.1021/acspolymersau.1c00035
30. “Nb Implanted BaO as a Support for Gold Single Atoms”, D Misra, S. K. Yadav, J. Phys. Chem. C, 125, 51, 28059–28066. https://doi.org/10.1021/acs.jpcc.1c07859
29. "Induction of large magnetic anisotropy energy and formation of multiple Dirac states in SrIrO3 films: Role of correlation and spin–orbit coupling", Amit Chauhan and B. R. K. Nanda, Appl. Phys. Lett., 119, 261906. https://doi.org/10.1063/5.0076375
28. “Angstrom-Scale Transparent Overcoats: Interfacial Nitrogen-Driven Atomic Intermingling Promotes Lubricity and Surface Protection of Ultrathin Carbon”, Dwivedi N, Neogi A, T. K. Patra, Dhand C, Dutta T, Yeo R J, Kumar R, Hashmi S A R, Srivastava A K, Tripathy S, Saifullah M S M, Sankaranarayanan S K R S, and Bhatia C. S., Nano Lett., 21, 21, 8960–8969. https://doi.org/10.1021/acs.nanolett.1c01997
27. “Unusual Case of Higher Cyclic Stability at a Wider Voltage Window in Sodium Vanadium Phosphate”, PL Mani Kanta, NL Priya, P Oza, M Venkatesh, S. K. Yadav, B Das, ACS Appl. Energy Mater., 4, 11, 12581-12592. https://doi.org/10.1021/acsaem.1c02367
26. "Feeble metallicity and robust semiconducting regime in structurally sensitive Ba(Pb, Sn)O3 alloys", Ravi Kashikar and B. R. K. Nanda, Appl. Phys. Lett., 119, 152103. https://doi.org/10.1063/5.0061216
25. "Graphdiyne—A Two-Dimensional Cathode for Aluminum Dual-Ion Batteries with High Specific Capacity and Diffusivity", Shashi B. Mishra, Abhijitha V G, S. Ramaprabhu, and B. R. K. Nanda, ACS Appl. Energy Mater., 4, 8, 7786-7799. https://doi.org/10.1021/acsaem.1c01164
24. "Boron Doped Ni-Rich LiNi0.85Co0.1Mn0.05O2 Cathode Materials Studied by Structural Analysis, Solid State NMR", Computational Modeling, and Electrochemical Performance, Susai F. A, Raman, Chakraborty A, Leifer N, Nanda R, Sooraj K, Kravchuk T, Grinblat J, Ezersky V, Sun R, Deepak F. L, Erk C, Wu X, Maiti S, Sclar H, Goobes G, Major D. T, Talianker M, Markovsky B, Aurbach D, Energy Storage Materials, 42, 594-607. http://dx.doi.org/10.1016/j.ensm.2021.08.005
23. "Learning with Delayed Rewards—A Case Study on Inverse Defect Design in 2D Materials", S. Banik, T. D. Loeffler, R. Batra, H. Singh, M. J. Cherukara and S. K. R. S. Sankaranarayanan, ACS Appl. Mater. Interfaces, 13, 30, 36455–36464. https://doi.org/10.1021/acsami.1c07545
22. "Borophene via micromechanical exfoliation", Chahal, Sumit Ranjan, Pranay; Motlag, Maithili, Sharma S. R. K. C. Yamijala, Late, Dattatreya J Sadki, El Hadi S Cheng, Gary J Kumar, Prashant, Advanced Materials, 33, 34, 2102039. https://doi.org/10.1002/adma.202102039
21. "Enhancement of Structural, Electrochemical, and Thermal Properties of High-Energy Density Ni-Rich LiNi0.85Co0.1Mn0.05O2 Cathode Materials for Li-Ion Batteries by Niobium Doping", Levartovsky Y, Chakraborty A, Sooraj K., Maiti S, Grinblat J, Talianker M, Major D. T, and Aurbach D. ACS Appl. Mater. Interfaces, 13, 21, 34145-34156. https://doi.org/10.1021/acsami.1c06839
20. "Adsorption and degradation mechanism of 2,4,6-trinitrotoluene on TiO2 (110) surface", Shashi B. Mishra and S. Marutheeswaran and Somnath C.Roy and V. Natarajan and P.K. Rai and B. R. K. Nanda, Surface Science, 713, 121902. https://doi.org/10.1016/j.susc.2021.121902
19. "Electrochemical and Structural Studies of LiNi0.85Co0.1Mn0.05O2, a Cathode Material for High Energy Density Li-Ion Batteries, Stabilized by Doping with Small Amounts of Tungsten", Levartovsky Y, Sooraj K, Chakraborty A, Maiti S, Grinblat J, Talianker M, Major D. T, Aurbach D, J. Electrochem. Soc., 168, 060552. http://dx.doi.org/10.1149/1945-7111/ac0ab0
18. "Manipulation of parity and polarization through structural distortion: Design principles for high luminescent and high carrier lifetime in halide double perovskites", T. Appadurai, R. Kashikar, P. Sikarwar, S. Antharjnam, B. R. K. Nanda, and A. K. Chandiran, Communications Materials, 2, 68. https://doi.org/10.1038/s43246-021-00172-9
17. “Atomically Thin Quantum Spin Hall Insulators”, Michael S. Lodge, Shengyuan A. Yang, Shantanu Mukherjee, Bent Weber. Advanced Materials, 33, 22, 2008029. https://doi.org/10.1002/adma.202008029
16. "Development of short and long-range magnetic order in the double perovskite based frustrated triangular lattice antiferromagnet Ba2MnTeO6", J. Khatua, T. Arh, S. B. Mishra, H. Luetkens, A. Zorko, B. Sana, B. R. K. Nanda, and P. Khuntia, Scientific Reports, 11, 6959. https://doi.org/10.1038/s41598-021-84876-5
15. “Reinforcement learning in discrete action space applied to inverse defect design”, Loeffler T D, Banik S, T. K. Patra, Sternberg M, Sankaranarayanan S K R S, J. Phys. Commun., 5, 031001. http://dx.doi.org/10.1088/2399-6528/abe591
14. "A Proton-Responsive Pyridyl(benzamide)-Functionalized NHC Ligand on Ir Complex for Alkylation of Ketones and Secondary Alcohols", Kaur, M, U Din Reshi, N., Patra, K, Bhattacherya, A, Sooraj K, and Bera, J. K, Chem. Eur. J, 27, 41, 10737-10748. https://doi.org/10.1002/chem.202101360
13. “Artificial Intelligence-Guided De Novo Molecular Design Targeting COVID-19”, S. Srinivasan, R. Batra, H. Chan, G. Kamath, M. J. Cherukara and S. K. R. S. Sankaranarayanan, ACS Omega, 6, 19, 12557. https://doi.org/10.1021/acsomega.1c00477
12. "Studies of Nickel-Rich LiNi0.85Co0.10Mn0.05O2 Cathode Materials Doped with Molybdenum Ions for Lithium-Ion Batteries", Susai F.A, Kovacheva, D, Kravchuk T, Kauffmann Y, Maiti S, Chakraborty A, Sooraj K, Talianker M, Sclar H, Fleger Y, Markovsky B, Aurbach D, Materials, 14, 2070. https://doi.org/10.3390/ma14082070
11. “On the origin of precipitation of transition metals implanted in MgO”, D Misra, S. K. Yadav, Eur. Phys. J. B, 94, 76. https://doi.org/10.1140/epjb/s10051-021-00085-z
10. “dPOLY: Deep Learning of Polymer Phases and Phase Transition”, Bhattacharya D and T. K. Patra, Macromolecules, 54, 7, 3065-3074. https://doi.org/10.1021/acs.macromol.0c02655
9. "Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations", Sharma S. R. K. C. Yamijala, Kwon Hyuna, Guo Juchen, Wong Bryan M, ACS Appl. Mater. Interfaces, 13, 11, 13114–13122. https://doi.org/10.1021/acsami.0c21716
8. "Evidence for weak-antilocalization–weak-localization crossover and metal-insulator transition in CaCu3Ru4O12 thin films", S. Jana, S. G. Bhat, B. C. Behera, L. Patra, P. S. Kumar, B. R. K. Nanda, D. Samal, Europhys. Lett. 133, 17005. https://doi.org/10.1209/0295-5075/133/17005
7. "A Generic Slater-Koster Description of the Electronic Structure of Centrosymmetric Halide Perovskites", R. Kashikar, M. Gupta, and B. R. K. Nanda, J. Chem. Physics, 154, 104706. https://doi.org/10.1063/5.0044338
6. “Accurate machine learning in materials science facilitated by using diverse data sources”, R. Batra, Nature, 589, 524-525. https://doi.org/10.1038/d41586-020-03259-4
5. “Direct Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamics”, Sharma S. R. K. C. Yamijala, Huo Pengfei, The Journal of Physical Chemistry A, 125, 2, 628–635. https://doi.org/10.1021/acs.jpca.0c10151
4. "Electronic Structure of Graphene/TiO2 Interface: Design and Functional Perspectives", S. B. Mishra, S. C. Roy, and B. R. K. Nanda, Appl. Surf. Science, 542, 148709. https://doi.org/10.1016/j.apsusc.2020.148709
3. “Polymer design using genetic algorithm and machine learning”, Kim, R. Batra, L. Chen, H. Tran, R. Ramprasad, Computational Materials Science, 186, 110067. https://doi.org/10.1016/j.commatsci.2020.110067
2. “Polymer informatics: Current status and critical next steps”, L. Chen, G. Pilania, R. Batra, T. D. Huan, C. Kim, C. Kuenneth and R. Ramprasad, Materials Science and Engineering: R: Reports, 144, 100595. https://doi.org/10.1016/j.mser.2020.100595
1. “Emerging materials intelligence ecosystems propelled by machine learning”, R. Batra, L. Song, R. Ramprasad, Nature Review Materials, 6, 655–678. https://doi.org/10.1038/s41578-020-00255-y