nandab@iitm.ac.in 044-2257-4887

Publications

2025

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, Tarak K Patra, Keun Hwa Chae, B. R. K. Nanda, Chandran Sudakar, ACS Applied Materials & Interfaces. 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, Yamijala Sharma SRKC https://doi.org/10.26434/chemrxiv-2025-7v8kn

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. 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, 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, Rohit Batra, Nature Machine Intelligence, 1-6. 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, Tarak K Patra, Soft Matter, 21, 348-355. https://doi.org/10.1039/D4SM01161A

3. "Extrapolative machine learning models for copolymers", Israrul H Hashmi, Rahul Karmakar, Tarak K Patra, Mol. Syst. Des. Eng., Advance Article. 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, Rohit 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 correlated electron system NiS", Arijit Mandal, Arindom Das, B. R. K. Nanda. https://doi.org/10.48550/arXiv.2501.00453

2024

45. "Tuning the band topology and topological Hall effect in skyrmion crystals via the spin-orbit coupling", Arijit Mandal, S Satpathy, B. R. K. Nanda. https://doi.org/10.48550/arXiv.2411.06434

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, Tarak K Patra, ACS Polymers Au. https://doi.org/10.1021/acspolymersau.4c00083

42. "Tunable magnetism in spin-half 𝐴-site ordered perovskites: CaCu3⁢B4⁢O12", 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", Rohit 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, Tarak K Patra, Zhan Chen, Thomas P Russell, Subramanian KRS Sankaranarayanan, Bobby G Sumpter, Rohit 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, Tarak 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, Tarak 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, SK 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, Tarak 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, Tarak 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. "Îą-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, Yamijala Sharma SRKC. https://doi.org/10.26434/chemrxiv-2024-50rgr

25. "Understanding Ion Distribution and Diffusion in Solid Polymer Electrolytes", Ganesh K Rajahmundry, Tarak 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, Yamijala Sharma SRKC, 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, Yamijala Sharma SRKC, 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, Yamijala Sharma SRKC, 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, Yamijala Sharma SRKC, 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, Rohit 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, Tarak K Patra, Zhan Chen, Thomas P Russell, Subramanian KRS Sankaranarayanan, Bobby G Sumpter, Rohit 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, Tarak 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, SK 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, Tarak 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, Yamijala Sharma SRKC, 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, Yamijala Sharma SRKC, 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, Yamijala Sharma SRKC, 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, Yamijala Sharma SRKC, 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, SK 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", SK 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, Tarak 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, SK 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, Yamijala, Sharma SRKC, 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, Patra T K, 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, SK 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, Yamijala Sharma SRKC, 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, SK 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, Yamijala, Sharma SRKC, 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 Patra T K 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 Patra T K, Soft Matter 19, 5502. https://doi.org/10.1039/D3SM00567D

32. “Predicting Pair Correlation Functions of Glasses using Machine Learning”, Ayush K, Sahu P, Ali Sk M, Patra T K, 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, Patra T K, 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, SK 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; Yamijala, Sharma SRKC, 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, SK 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, SK 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, SK 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, SK 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, Patra T K, 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, SK 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, SK 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; Yamijala, Sharma SRKC. 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, SK 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, SK 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 Yamijala, Sharma SRKC, 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, SK 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, SK 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, 2023,19, 282-294, Ramesh P. S and Patra T K. 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, Rohit 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”, Rohit 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 Patra T K, Soft Matter 18, 7909. 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, Satyesh Kumar 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, Yamijala, Sharma SRKC, Kumar Reddy, Sandeep Venkata, Rao Kotagiri, Chemistry–An Asian Journal 17, e202200494.

https://doi.org/10.1002/asia.202200494

18. “Annealing-induced changes in optoelectronic properties of sputtered copper oxide films”, AM Koshy, A Sudha, P Gollapalli, SK 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, Yamijala, Sharma SRKC, Wong, Bryan M, Environmental Science & Technology 56, 8167-8175.

16. “Sequence-Defined Pareto Frontier of a Copolymer Structure”, Bale A, Gautham S, Patra T K, 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, Yamijala, Sharma SRKC, 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", Yamijala, Sharma SRKC; 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", Yamijala, Sharma SRKC; 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 Îş2-scorpionate supported complex", Reshma, G Nakul, S Mahitha, PM Kulkarni, Naveen V Senthurpandi, Dineshchakravarthy Yamijala, Sharma SRKC, 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 ι-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”, SK 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”, Patra T K, ACS Polymers Invited article in a special issue on ACS Polymers Au’s rising stars 2, 8. https://doi.org/10.1021/acspolymersau.1c00035

30. “Nb Implanted BaO as a Support for Gold Single Atoms”, D Misra, SK Yadav, The Journal of Physical Chemistry 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, Patra T K, 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 Letters 21, 8960. 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, SK Yadav, B Das, ACS Applied Energy Materials, 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. 19, 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 Applied Energy Materials, 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 Mater, 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 Applied Materials Interfaces 13.30, 36455. https://doi.org/10.1021/acsami.1c07545

22. "Borophene via micromechanical exfoliation", Chahal, Sumit Ranjan, Pranay; Motlag, Maithili, Yamijala, Sharma SRKC, Late, Dattatreya J Sadki, El Hadi S Cheng, Gary J Kumar, Prashant, Advanced Materials, 33, 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, 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 Nature Publishing, 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. 2008029 . 1. 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 Nature Publishing, 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, Patra T K, Sternberg M, Sankaranarayanan S K R S, Journal of Physics Communications 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, 10737. 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, SK Yadav, The European Physical Journal B 94, 4, 1-6. https://doi.org/10.48550/arXiv.2009.12734

10. “dPOLY: Deep Learning of Polymer Phases and Phase Transition”, Bhattacharya D and Patra T K, Macromolecules 54, 3065. https://doi.org/10.1021/acs.macromol.0c02655

9. "Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations", Yamijala Sharma SRKC, Kwon Hyuna, Guo Juchen, Wong Bryan M, ACS Applied Materials & Interfaces. 13, 13114–13122. https://doi.org/10.1021/acsami.0c21716

8. "Localization Crossover Near Metal-Insulator Transition in Two-Dimension Limit of CaCu3Ru4O12", 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”, Rohit Batra, Nature, 589, 524. https://doi.org/10.1038/d41586-020-03259-4

5. “Direct Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamics”, Yamijala, Sharma SRKC, Huo Pengfei, The Journal of Physical Chemistry A, 125, 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, 100595, 144. 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, 6.8, 655. https://ui.adsabs.harvard.edu/link_gateway/2021NatRM...6..655B/doi:10.1038/s41578-020-00255-y