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. "FabryâPerot 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 đ´-site ordered perovskites: CaCu3â˘B4â˘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, 4220â4230. 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, 13207â13216. 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, 9575â9582. https://doi.org/10.1021/acs.nanolett.4c02180
26. "AB-stacked bilayer β12âborophene 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, 18942â18949 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. "Dispersionâdriven 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, 13447â13456. https://doi.org/10.1021/acsanm.4c01915
21. "Spontaneous ÎąâCâH Carboxylation of Ketones by Gaseous CO2 at the Airâwater 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 BismuthâAntimony 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, 3688â3699. 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, 20681â20692. 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, 8874â8888. 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, 4220â4230. 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-resonatorsâ", 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, 7781â7791. . 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, 2463â2470. 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. âDeep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers", K Ghosh, S Kumar, NM Rajan, Yamijala, Sharma SRKC, ACS Omega, 8, 50, 48211â48220. 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, 91â98. https://doi.org/10.1021/acsengineeringau.3c00055
46. âFormation of spin-orbital entangled 2D electron gas in layer delta-doped bilayer iridate LaδSr3Ir2O7â, 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 Greenâs 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. âImproving the photoresponse of magnetron sputtered titania films by optimizing substrate and electrode configurationâ, A Sudha, A Ashok, S Patil, SK Yadav, P Swaminathan, Solar Energy 266, 112163. https://doi.org/10.1016/j.solener.2023.112163
43. âField-induced Structural and Orbital Transformations Leading to Large Bulk Photovoltaic Response in Modified Barium Titanateâ, 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. âQuantum scattering cross-sections for O (3 P)+ N2 collisions for planetary aeronomyâ, K Sanchit Kumar, Sumit Gacesa, Marko, El-Kork, Nayla, Yamijala Sharma SRKC, Monthly Notices of the Royal Astronomical Society, 526, Issue 4, 5675â5681, https://doi.org/10.1093/mnras/stad3149
41. âOrigin of high stability, enhanced specific capacity, and low Li diffusion energy in Boron doped Li_3V_2(PO_4)_3â, 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. âAccelerating Defect Predictions in Semiconductors Using Graph Neural Networksâ, 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. âDimension-Controlled Synthesis of Hybrid Mixed Halide Perovskites for Solar Cell Applicationâ, T. Ghosh, M. Gupta, B. R. K. Nanda, K.Shankar, and D. Pradhan, ACS Appl. Mater. Interfaces, 15, 37, 43909â43924. ttps://doi.org/10.1021/acsami.3c09936
38. âCobalt (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, 12543â12552. 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. âDeveloping Efficient Deep Learning Model for Predicting Copolymer Propertiesâ, PCCP HOT Article, Himanshu and Patra T K Chemical Physics, 25, 25166. https://doi.org/10.1039/D3CP03100D
35. âSpin semi-metallic behavior and sublattice crossover in fully compensated ferrimagnetic half-Heusler compound (Co0.5Mn0.5)MnAlâ, 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. âLayered semimetal as electrodes for future CMOS based heterogeneous electronicsâ, 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. ânanoNET: Machine Learning Platform for Predicting Nanoparticles Distribution in a Polymer Matrixâ, Kumar A and Patra T K, Soft Matter 19, 5502. https://doi.org/10.1039/D3SM00567D
32. âPredicting Pair Correlation Functions of Glasses using Machine Learningâ, 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.2308.13275â
30. âExplainability and Transferability of Machine Learning Models for Predicting the Glass Transition Temperature of Polymersâ, 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. âElectron confinement in chain-doped transition metal dichalcogenides. A platform for spin-orbit coupled one-dimensional physicsâ, 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. âAccelerated Design of Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learningâ, 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, 4220â4230. https://doi.org/10.1021/acs.jpcb.3c08110
27. âRole of interface hybridization on induced superconductivity in 1T'-WTe2 and 2H-NbSe2 heterostructuresâ, Anirban Das, Bent Weber, and Shantanu Mukherjee. Phys.Rev. B. 108. 075410. https://doi.org/10.1103/PhysRevB.108.075410
26. âOptimization of the Deposition Process Parameters of DC Magnetron Sputtering to Achieve Desired Deposition Rate Using Design of Experiment Methodâ, 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. âA review of emerging photoinduced degradation methods for per-and polyfluoroalkyl substances in waterâ, 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. âTopochemical Syntheses of Polyarylopeptides Involving Large Molecular Motions: Frustrated Monomer Packing Leads to the Formation of Polymer Blendsâ, Raju C, Mridula K, Nikitha S, Sooraj K, Sureshan K. M, Angew. Chem. Int. Ed, e202306504. https://doi.org/10.1002/anie.202306504
23. âBandgap engineered BaTiO_3 â based ferroelectric oxides for photovoltaic applicationsâ, 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. âStabilizing ultrathin Silver (Ag) films on different substratesâ, A Ashok, PK Rana, D Jacob, P Lasya, PM Razi, SK Yadav. https://doi.org/10.48550/arXiv.2306.15575
21. âLowering thermal conductivity in thermoelectric Ti2-xNiCoSnSb half Heusler high entropy alloysâ, SR Mishra, A Karati, S Ghosh, RC Mallik, R Shabadi, PSSR Krishnan, SK Yadav; Journal of Material Science, 58, 10736â10752. http://dx.doi.org/10.1007/s10853-023-08664-4
20. âOn the influence of enthalpy of formation on lattice distortion and intrinsic ductility of concentrated refractory alloysâ, SM Shaikh, BS Murty, SK Yadav; Journal of Applied Physics 134 (3). https://doi.org/10.1063/5.0157728
19. âLow-Lattice Thermal Conductivity in Zr-Doped Ti2NiCoSnSb Thermoelectric Double Half-Heusler Alloysâ, SR Mishra, LP Tan, V Trivedi, M Battabyal, PS Sankara Rama Krishnan, SK Yadav, ACS Applied Energy Materials, 6, 11, 6262â6277. https://doi.org/10.1021/acsaem.3c00785
18. âExcellent photo actuation in crystal-polymer composite by transfer of mechanical energyâ, 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. âDynamic Crosslinking Creates Reprocessable and Compatibilized Thermosets Upcycled from Immiscible Thermoplastic Mixturesâ, 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. âEnhanced Thermoelectric Efficiency in P-Type Mg3Sb2: Role of Monovalent Atoms Codoping at Mg sitesâ, 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. âDesigning a thermodynamically stable and intrinsically ductile refractory alloyâ, SM Shaikh, BS Murty, SK Yadav, Journal of Alloys and Compounds 939, 168597. https://doi.org/10.1016/j.jallcom.2022.168597
14. âPromising anode materials for alkali metal ion batteries: a case study on cobalt anti-MXenesâ - Physical Chemistry Chemical Physics, 25, 11789-11804, Banerjee, Subhadeep; Narwal, Ankita; Reddy, Sandeep K; Yamijala, Sharma SRKC. https://doi.org/10.1039/D3CP01025B
13. âSignatures of orbital selective Mott state in doped Sr3Ru2O7â, 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. âHigh energy-power characteristics of microstructurally engineered sodium vanadium phosphate in full cell levelâ, PLM Kanta, M Venkatesh, SK Yadav, B Das, R Gopalan, Applied Energy 334, 120665. https://doi.org/10.1016/j.apenergy.2023.120665
10. âInduced Migration of CO2 from Hydrate Cages to Amorphous Solid Water under Ultrahigh Vacuum and Cryogenic Conditionsâ, 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, 2823â2829. https://doi.org/10.1021/acs.jpclett.3c00373
9. âInterlayer hybridization in a van der Waals quantum spin-Hall insulator/superconductor heterostructureâ, 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. âEffect of substrate temperature on the optical properties of DC magnetron sputtered copper oxide thin filmsâ, AM Koshy, A Sudha, SK Yadav, P Swaminatha Physica B, Condensed Matter 650, 414452. https://doi.org/10.1016/j.physb.2022.414452
7. âTuning the interplay of spin-orbit coupling and trigonal crystal-field effect in the Ising-like spin system Ca3 Co2 O6â, 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. âRole of electronic binding energy on the stability of B, C, N, and O in Feâ, 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. âAnionic Alloying in Hybrid Halide Cs2AgBiBr6âxClx Double Perovskites: Is it True Alloying or Preferential Occupation of Halide Ions in MX6 Octahedra?â, A. C. Dakshinamurthy, M. Gupta, B. R. K. Nanda, and Chandran Sudakar, J. Phys. Chem. C 127, 3, 1588â1597. https://doi.org/10.102/acs.jpcc.2c05806
4. âCorrection: Accelerating copolymer inverse design using monte carlo tree search", Troy D Loeffler, Subramanian KRS Sankaranarayanan Tarak Patra, Nanoscale, 12, 23653â23662, https://doi.org/10.1039/D3NR90182C
3. âPolymer sequence design via molecular simulation-based active learningâ, Soft Matter, 2023,19, 282-294, Ramesh P. S and Patra T K. https://doi.org/10.1039/D2SM01193J
2. âSimultaneous optical trapping and magnetic micromanipulation of ferromagnetic iron-doped upconversion microparticles in six degrees of freedomâ, 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. âRevisiting 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 Batteriesâ, 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. âDisorder stabilized breached-pair phase in an s-wave superconductorâ, 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. âMachine learning overcomes human bias in the discovery of self-assembling peptidesâ, 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, 1427â1435. https://doi.org/10.1038/s41557-022-01055-3
29. "Electronic structure and magnetic properties of 3dâ4f 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. âDeep learning potential of mean force between polymer grafted nanoparticlesâ, Gautham S M B and Patra T K, Soft Matter 18, 7909. https://doi.org/10.1039/D2SM00945E
26. âTuning the many-body interactions in a helical Luttinger liquidâ, 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 LiâS 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. âThermoelectric properties of a high entropy half-Heusler alloy processed by a fast powder metallurgy routeâ, 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 carbonâ, 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, ChemistryâAn Asian Journal 17, e202200494.
https://doi.org/10.1002/asia.20220049418. âAnnealing-induced changes in optoelectronic properties of sputtered copper oxide filmsâ, 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. âSequence-Defined Pareto Frontier of a Copolymer Structureâ, Bale A, Gautham S, Patra T K, Journal of Polymer Science 60, 2100. https://doi.org/10.1002/pol.20220088
15. âMultiband superconductivity in strongly hybridized 1 T?? WTe 2/NbSe 2 heterostructuresâ, 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 ElectronicâExcited States of Large Systems", Yamijala, Sharma SRKC; Oviedo, Ma BelĂŠn; 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. âWork function of van der Waals topological semimetals: Experiment and theoryâ, 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. âNon-trivial impurity and field effects in topological Kondo insulator SmB6â, Guha Roy S, Das A, Mukherjee Shantanu. Materials Today Proceedings. 55, 166. https://doi.org/10.1016/j.matpr.2022.01.193
8. âSpin texture as polarization fingerprint of halide perovskitesâ. Mayank Gupta and B. R. K. Nanda, Phys. Rev. B 105,035129. https://doi.org/10.1103/PhysRevB.105.035129
7. âExploration of trivial and nontrivial electronic phases and of collinear and noncollinear magnetic phases in low-spin d5 perovskitesâ, 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. â3-D Interface Augmented Ultrathin Transparent and Conductive Metal Layer Supported on Substrates and Methods of fabrication thereofâ, 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. âData-driven methods for accelerating polymer designâ, Patra T K, ACS Polymers Invited article in a special issue on ACS Polymers Auâs rising stars 2, 8. https://doi.org/10.1021/acspolymersau.1c00035
30. âNb Implanted BaO as a Support for Gold Single Atomsâ, D Misra, SK Yadav, The Journal of Physical Chemistry C. 125, 51, 28059â28066. 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 spinâorbit coupling", Amit Chauhan and B. R. K. Nanda, Appl. Phys. Lett. 119, 261906. https://doi.org/10.1063/5.0076375
28. âAngstrom-Scale Transparent Overcoats: Interfacial Nitrogen-Driven Atomic Intermingling Promotes Lubricity and Surface Protection of Ultrathin Carbonâ, 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. âUnusual Case of Higher Cyclic Stability at a Wider Voltage Window in Sodium Vanadium Phosphateâ, 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. "GraphdiyneâA 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 RewardsâA 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. âAtomically Thin Quantum Spin Hall Insulatorsâ, 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. âReinforcement learning in discrete action space applied to inverse defect designâ, 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. âArtificial Intelligence-Guided De Novo Molecular Design Targeting COVID-19â, 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. âOn the origin of precipitation of transition metals implanted in MgOâ, D Misra, SK Yadav, The European Physical Journal B 94, 4, 1-6. https://doi.org/10.48550/arXiv.2009.12734
10. âdPOLY: Deep Learning of Polymer Phases and Phase Transitionâ, 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, 13114â13122. 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. âAccurate machine learning in materials science facilitated by using diverse data sourcesâ, Rohit Batra, Nature, 589, 524. https://doi.org/10.1038/d41586-020-03259-4
5. âDirect Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamicsâ, Yamijala, Sharma SRKC, Huo Pengfei, The Journal of Physical Chemistry A, 125, 628â635. 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. âPolymer design using genetic algorithm and machine learningâ, Kim, R. Batra, L. Chen, H. Tran, R. Ramprasad, Computational Materials Science, 186, 110067. https://doi.org/10.1016/j.commatsci.2020.110067
2. âPolymer informatics: Current status and critical next stepsâ, 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. âEmerging materials intelligence ecosystems propelled by machine learningâ, 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