Published Articles: (Equally contributed as 1st author publications are denoted as #)

1. Dual Metal Site–Mediated Efficient C–N Coupling toward Electrochemical Urea Synthesis, Sourav Paul,   Sougata Sarkar,   Ashadul Adalder,   A Banerjee  and  Uttam Kumar Ghorai, Journal of Materials Chemistry A, 2023,11, 13249-13254. (Invited as Journal's cover page)

2. Computational Screening of χ3 Borophene Based Single-Atom Catalysts for N2 Reduction, A Banerjee*, Catalysis Today, 2023, 114079.

3. Thermokinetics of point defects in α-Fe2O3, A Banerjee, EF Holby, AA Kohnert, S Srivastava, M Asta, BP Uberuaga, Electronic Structure, 2023, 5 (2), 024007.

4. Promise and reality of organic electrodes from materials design and charge storage perspective, A Banerjee*, Nabil Khossossi, Wei Luo, and Rajeev Ahuja, Journal of Materials Chemistry A, 2022, 10, 15215-15234. (Selected as Journal's cover page)

5. Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO2, S Dahl, T Aoki, A Banerjee, BP Uberuaga, RHR Castro, Chemistry of Materials, 2022, 2034 (17), 7788-7798.

6. A first-principles investigation of nitrogen reduction to ammonia on zirconium nitride and oxynitride surfaces, A Banerjee, BM Ceballos, C Kreller, R Mukundan, G Pilania, Journal of Materials Science, 2022, 57, 10213–10224.

7. Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium, NR Alluri, NPMJ Raj, G Khandelwal, PK Panda, A Banerjee, YK Mishra, R Ahuja, Sang-JaeKim, Nano Energy, 2022, 107008.

8. Light-driven permanent transition from insulator to conductor, D Rana, S Agarwal, M Islam, A Banerjee, BP Uberuaga, P Saadatkia, P Dulal, N Adhikari, M Butterling, MO Liedke, A Wagner, FA Selim, Physical Review B, 2021, 104 (24), 245208.

9. High-specific-capacity and high-performing post-lithium-ion battery anode over 2D black arsenic phosphorus, N Khossossi, D Singh, A Banerjee, W Luo, I Essaoudi, A Ainane, R Ahuja ACS Applied Energy Materials, 2021 4 (8), 7900-7910.

10. Perovskite oxynitrides as tunable materials for electrocatalytic nitrogen reduction to ammonia, SD Young, A Banerjee, G Pilania, BR Goldsmith, Trends in Chemistry, 2021, 3 (9), 694-696.

11. Interplay between defect transport and cation spin frustration in corundum-structured oxides, *A Banerjee, A A Kohnert, E. F. Holby, B. P. Uberuaga, Physical Review Materials, 2021, 5 (3), 034410.

12. Radiation-Enhanced Anion Transport in Hematite, K Yano,  A A Kohnert, A Banerjee, D Edwards, E. F. Holby, T Kaspar, H Kim, T Lach, S Taylor, Y Wang,  B. P. Uberuaga,  D Schreiber, Chemistry of Materials, 2021, 33 (7), 2307-2318

13. Roads Less Traveled: Nitrogen Reduction Reaction (NRR) Catalyst Design Strategies for Improved Selectivity (Invited Review),  Bianca M.Ceballos, Ghanshyam Pilania, Kannan P Ramaiyan, A Banerjee, Cortney Kreller, Rangachary Mukundan,  Current Opinion in Electrochemistry, 2021, 28, 100723. 

14. Critical Assessment of the Thermodynamics of Vacancy Formation in Fe2O3 Using Hybrid Density Functional Theory, *A Banerjee, A A Kohnert, E. F. Holby, B. P. Uberuaga, The Journal of Physical Chemistry C, 2020, 124, 43, 23988-24000. 

15. Structural Insight of the Frailty of 2D Janus NbSeTe as An Active Photocatalyst, X Yang, *A Banerjee, R Ahuja, ChemCatChem, 2020, Vol12, Issue 23, 6013-6023.

16. Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation Between Redox Potential and Electron Withdrawing Power of Substituents, H Wang, R Emanuelsson, A Banerjee, R Ahuja, M Strømme, M Sjödin, The Journal of Physical Chemistry C, 2020, 124, 25, 13609–13617.

17. Influence of Kubas-type interaction of B–Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency, EV Anikina, *A Banerjee, VP Beskachko, R Ahuja, Materials Today Energy, 2020, 16:100421.

18. Interfacial aspect of ZnTe/In2Te3 heterostructures as an efficient catalyst for hydrogen evolution reaction, X Yang, *Amitava Banerjee#, R Ahuja,  Journal of Materials Chemistry A, 2019, 7 (48), 27441-27449.

19. Li-decorated carbyne for hydrogen storage: charge induced polarization and van’t Hoff hydrogen desorption temperature, E Anikina, *Amitava Banerjee, V Beskachko, R Ahuja, RSC Sustainable Energy & Fuels, 2020,4, 691-699.

20. Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting, X Yang, *Amitava Banerjee#, R Ahuja, Catalysis Science & Technology 2019,9, 4981-4989.

21. Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries, N Khossossi, *Amitava Banerjee, Y Benhouria, I Essaoudi, A Ainane, R Ahuja, Physical Chemistry Chemical Physics 2019, 21 (33), 18328-18337.

22. Li-functionalized Carbon Nanotubes for Hydrogen Storage: Importance of Size Effects, E Anikina, *Amitava Banerjee, V Beskachko, R Ahuja, ACS Applied Nano Materials 2019, 25, 3021-3030.

23. Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3 MB Johansson, B Philippe, *Amitava Banerjee, D Phuyal, S Mukherjee, S Chakraborty, M Cameau, H Zhu, R Ahuja, G Boschloo, H Rensmo, E MJ Johansson, Inorganic chemistry 2019, 58, 18, 12040-12052.

24. Rashba Triggered Electronic and Optical Properties Tuning in Mixed CationMixed Halide Hybrid Perovskites, *Amitava Banerjee, Sudip Chakraborty, Rajeev Ahuja, ACS Appl. Energy Mater. 2019, 2 (10), 6990-6997.

25. Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage, M.Minakshi, D. Mitchell, C. Baur, J. Chable, A. Barlow, M. Fichtner, Amitava Banerjee, Sudip Chakraborty, R. Ahuja, Nanoscale Advances 2019, 1 (2), 565-580.

26. Composition Dependent Tuning of Electronic and Magnetic Properties in Transition Metal Substituted Rock-Salt MgO, K. Klaa, S. Labidi, A. Banerjee, Sudip Chakraborty, M. Labidi, A. Amara, M. Bououdina, R. Ahuja, J. Magn. Magn. Mater 2019, 475, 44-53.

27. Current computational trends in polyanionic cathode materials for Li and Na batteries, S Chakraborty, Amitava Banerjee, T Watcharatharapong, RB Araujo, R Ahuja, Journal of Physics: Condensed Matter 2018, 30 (28), 283003.

28. Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries, *Amitava Banerjee, RB Araujo, M Sjödin, R Ahuja, Nano Energy 2018, 47, 301-308. (Selected as Journal's cover page)

29. New Concept on Photocatalytic Degradation of Thiophene Derivatives: Experimental and DFT studies, N. Djouambi, C. Bougheloum, A. Messalhi, M. Bououdina, Amitava Banerjee, Sudip Chakraborty, R. Ahuja, Journal of Physical Chemistry C, 2018, 122, 15646.

30. Scrupulous Probing of Bi-functional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer, *Amitava Banerjee, S Chakraborty, NK Jena, R Ahuja, ACS Appl. Energy Mater. 2018, 1 (8), 3571-3576.


31. Simultaneous enhancement in charge separation and onset potential for water oxidation in BiVO4 photoanode by W-Ti codoping, Xin Zhao, Jun Hu, Bo Wu, Amitava Banerjee, Sudip Chakraborty, Jianyong Feng, Zong-Yan Zhao, Shi Chen, Rajeev Ahuja, Tze Chien Sum, Zhong Chen, Journal of Materials Chemistry A 2018, 6, 16965-16974.

32. Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy, Bertrand Philippe, T. Jesper Jacobsson, Juan-Pablo Correa-Baena, Naresh Jena, Amitava Banerjee, Sudip Chakraborty, Ute Cappel, Rajeev Ahuja, Anders Hagfeldt, Michael Odelius, Håkan Rensmo, Journal of Physical Chemistry C, 2017, 121 (48), 26655-26666.

33. Theoretical Evidences Behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C monolayer; Rosely Almeida, #Amitava Banerjee, Sudip Chakraborty, Jailton Almeida, Rajeev Ahuja, ChemPhysChem, 2017, 19 (1), 148- 152.

34. Bromination Induced Stability Enhancement with Multivalley Optical Response Signature in Guanidinium [C (NH2)3]+ Based Hybrid Perovskite Solar Cells;  Amitava Banerjee, Sudip Chakraborty, Rajeev Ahuja, Journal of Materials Chemistry A, 2017, 5 (35), pp 18561-18568.

35. Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2: A High Voltage Organic Cathode for Sodium Rechargeable Batteries; RB Araujo, *Amitava Banerjee, R Ahuja, Journal of Physical Chemistry C 2017, 121 (26), pp 14027–14036.

36. Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries; RB Araujo, Amitava Banerjee, P Panigrahi, L Yang, Maria Strømme, Martin Sjödin, C Moyses Araujo, Rajeev Ahuja, Physical Chemistry Chemical Physics 2017, 19 (4), 3307-3314.

37. Sensitive and selective detection of copper ions using low cost nitrogen doped carbon quantum dots as a fluorescent sensing plateform, Vimal Singh, Vinod Kumar, Umakant Yadav, Rajesh Kr Srivastava, Vidya Nand Singh, Amitava Banerjee, Sudip Chakraborty, AK Shukla, DK Misra, Rajeev Ahuja, Anchal Srivastava, Preeti S Saxena, ISSS Journal of Micro and Smart Systems, 2017, pp 1-9.

38. Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application; RB Araujo, #Amitava Banerjee, P Panigrahi, L Yang, Maria Strømme, Martin Sjödin, C Moyses Araujo, Rajeev Ahuja, Journal of Materials Chemistry A 2017, 5 (9), 4430-4454.

39. Unveiling the Thermodynamic and Kinetic Properties of NaxFe(SO4)2 (x= 0–2): Toward a High-capacity and Low-cost Cathode Material; *Amitava Banerjee, RB Araujo, R Ahuja, Journal of Materials Chemistry A 2016, 4 (46), 17960-17969. (Selected as Journal's cover page)

40. Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium; S H Mir, P C Jha, M S Islam, Amitava Banerjee, W Luo, S D Dabhi, P K Jha, R Ahuja, Scientific reports, 2016, 6, 29309.

41. Hydrogen storage materials for mobile and stationary applications: current state of the art; Q Lai, M Paskevicius, D A Sheppard, C E Buckley, A W Thornton, M R Hill, Q Gu, J Mao, Z Huang, H K Liu, Z Guo, Amitava Banerjee, S Chakraborty, R Ahuja, Kondo-Francois Aguey-Zinsou, ChemSusChem 2015, 8 (17), 2789-2825.

42. Catalytic Effects of CeO2 and Carbon Nanotube Addition in Plasma Sprayed Al2O3; Amitava Banerjee, N Mahato, B Bhaduri, N Balaji, A R Siddiqui, ST Aruna, N Verma, K Balani, Nanomaterials and Energy, 2017, 1-20.

43. Non-monotonic lattice parameter variation in ball-milled ceria; Amitava Banerjee, R Gupta, K Balani, Journal of materials science 2015 50 (19), 6349-6358.

44. Progress in material selection for solid oxide fuel cell technology: a review; N Mahato, Amitava Banerjee, A Gupta, S Omar, K Balani, Progress in Materials Science 2015, 72, 141-337.

To be communicated/under review:

1. Is the charged defect really important to consider in the defect migration?, *A Banerjee, A A Kohnert, E. F. Holby, B. P. Uberuaga, ACS Materials letter  - to be communicated