Publications

Google Scholar link: https://scholar.google.com/citations?user=_W9VdVEAAAAJ&hl=en

Review articles: 

1.   A. Chakraborty, S. Kunnikuravan, S. Kumar, B. Markovsky, D. Aurbach, M. Dixit, D. T. Major. Layered cathode materials for lithium-ion batteries: Review of computational studies on LiNi1-x-yCoxMnyO2 and LiNi1x-yCoxAlyO2.  Chem. Mater. 32, 3, 915-952 (2020).   

2.  A. Chakraborty, S. Kunnikuruvan, M. Dixit, and D. T. Major. Review of Computational Studies of NCM Cathode Materials for Li-ion Batteries. Isr. J. Chem. 60, 1-14 (2020). 

Book chapter: 

1.   A. Chakraborty, Chapter-2: “The physical and chemical properties of carbon dots via computational modelling”, Pages 29-38, Elsevier, United Kingdom,  Book: “Carbon quantum dots for sustainable energy and optoelectronics ” Year: 2023. 

Articles: 

1. A. Roy, A. Chakraborty, G. Valurouthu, Y. Zhang, G. Bergman, N. Shpigel, M. S. Islam, D. Mandler, Y. Gogotsi. 2D MXene-based membranes for the suppression of halide crossover in Zn-halide batteries. ACS Appl. Mater. Interfaces, 17, 49400-49408 (2025).

2. A. Chakraborty, A. Bano, S. Kunnikuruvan, B. Markovsky, D. Aurbach, D. T. Major, Doping strategies in Ni-rich NCM cathode materials for next generation Li-ion batteries: A systematic computational study. ACS Appl. Energy Mater. 8, 10445-10457 (2025).

3. A. Chakraborty, R. A. House, M. S. Islam. Suppressing O-type Stacking and Cation Migration with Mg and Si Doping in P2-type Fe-Mn Layered Oxides for Na-ion Cathodes. J. Mater. Chem. A, 13, 17615-17621 (2025).

4. S. Singh, A. Chakraborty, A. Neveu, P. K. Jha, V. Pralong, M. Fichtner, M. S. Islam, P. Barpanda, An alternative polymorph of the hydroxysulfate LixFeSO4OH yields improved Lithium-ion cathodes, Chem. Mater. 36, 16, 8088–8097 (2024).

5. A. Chakraborty*, B. Das, I. Dasgupta, Unlocking the electronic, optical and transport properties of semiconductor coupled quantum dots using first-principles methods; Int. J. Quantum Chem., e27101, 1-11 (2023).  

6. F. A. Susai, A. Bano, S. Maiti, J. Grinblat, A. Chakraborty, H. Sclar, T. Kravchuk, A, Kondrakov, M. Tkachev, M. Talianker, D. T. Major, B.  Markovsky and D. Aurbach; Stabilizing Ni-rich high energy cathodes for advanced lithium-ion batteries: The case of LiNi0.9Co0.1O2; J. Mater. Chem. A, 11, 12958 (2023).

7. Y. Levartovsky, A. Chakraborty, S. Kunnikuruvan, S. Maiti, J. Grinblat, M. Talianker, D. Aurbach, and D. T. Major, 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, ACS Appl. Energy Mater. 5, 11142 (2022).

8. N. Shpigel Ϯ, A. Chakraborty Ϯ, (Ϯ are equally contributed.) F. Malchik, G. Bergman, A. Nimkar, B. Gavriel, M. Turgeman, C. N. Hong, M. R. Lukatskaya, M. D. Levi, Y. Gogotsi, D. T. Major, and D. Aurbach. Can anions be inserted into MXene? J. Am. Chem. Soc. 143, 12552 (2021).   

9. F. A. Susai, R. Raman, A. Chakraborty, N. Leifer, R. Nanda, S. Kunnikuruvan, T. Kravchuk, J. Grinblat, V. Ezersky, R. Sun, F. L. Deepak, C. Erk, X.  Wu, S. Maiti, H. Sclar, G. Goobes, D. T. Major, M. Talianker, B. Markovsky, D. Aurbach. Boron Doped Ni-Rich LiNi0.85Co0.10Mn0.05O2 Cathode Materials Studied by Structural Analysis, Solid State NMR, Computational Modeling, and Electrochemical Performance. Energy Storage Mater. 42, 594 (2021).   

10. Y. Levartovsky, A. Chakraborty, S. Kunnikuruvan, S. Maiti, J. Grinblat, M. Talianker, D. T. Major and D. Aurbach. Enhancement of structural, electrochemical, and thermal properties of high energy density Ni-rich    LiNi0.85Co0.1Mn0.05O2 cathode material for Li-ion batteries by niobium doping. ACS Appl. Mater. Interfaces, 13, 34145 (2021).  

11. Y. Levartovsky, S. Kunnikuruvan, A. Chakraborty, S. Maiti, J. Grinblat, M. Talianker, D. T. Major and D. Aurbach. 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. J. Electrochem. Soc., 168, 060552 (2021).   

12. F. A. Susai, D. Kovacheva, T. Kravchuk, Y. Kauffmann, S. Maiti, A. Chakraborty, S. Kunnikuruvan, M. Talianker, H. Sclar, Y. Fleger, B. Markovsky, and D. Aurbach. Studies of nickel-rich LiNi0.85Co0.10Mn0.05O2 cathode materials doped with molybdenum ions for Lithium-ion batteries. Materials 14(8), 2070 (2021).  

13. S. Kunnikuruvan, A. Chakraborty, and D. T. Major. Monte Carlo- and Simulated-Annealing-Based Funnelled Approach for the Prediction of Cation Ordering in Mixed Transition-Metal Oxide Materials. J. Phys. Chem. C 124, 27366–27377 (2020).  

14. A. Chakraborty, S. Kunnikurvan, D. Zitoun, D. T. Major.  First-principles study of electrocatalytic behaviour of olivine phosphates with mixed alkali and mixed transition metal atoms. RSC Adv. 10, 29175-29180 (2020). 

15. M. S. Chae, A. Chakraborty, R. Attias, S. Kurnnikuruvan, S. Maddukuri, Y. Gofer, D. T. Major, and D. Aurbach. Vacancy-driven high-rate capabilities in Calcium-doped Na0.4MnO2 cathode for aqueous Sodium-ion batteries. Adv. Energy Mater. 10, 2002077 (2020). 

16. F. A. Susai, D. Kovacheva, A. Chakraborty, T. Kravchuk, R. Ravikumar, M. Talianker, J. Grinblat, L. Burstein, Y. Kauffmann, D. T. Major, B. Markovsky, D. Aurbach. Improving performance of LiNi0.8Co0.1Mn0.1O2 cathode materials for lithium-ion Batteries by doping with molybdenum-ions: Theoretical and Experimental Studies. ACS Appl. Energy Mater. 2, 6, 4521-4534 (2019).  

17. A. Chakraborty, M. Dixit, D. Aurbach and D. T. Major. Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional. npj Comput. Mater., 4, 60 (2018).  

18. O. Breuer, A. Chakraborty, J. Liu, T. Kravchuk, L. Burstein, J. Grinblat, Y. Kauffman, A. Gladkih, P. Nayak, M. Tsubery, A. I. Frenkel , M. Talianker, D. T. Major , B. Markovsky , and D. Aurbach. Understanding the role of minor molybdenum doping in LiNi0.5Co0.2Mn0.3O2 electrodes: from structural and surface analyses and theoretical modeling to practical electrochemical cells. ACS Appl. Mater. Interfaces, 10 (35), 29608– 29621(2018).  

19. S. Liebing, T. Hahn, J. Kortus, B. Das, A. Chakraborty and I. Dasgupta. Electronic structure and transport properties of coupled CdS/ZnSe quantum dots. J. Phys.: Condens. Matter. 33 125002 (2021).  

20. A. Chakraborty, A. Chakraborty, S. Ghosh and I. Dasgupta. Theoretical analysis of pressure induced spin crossover phenomenon in a di-nuclear Fe(II) molecular complex. J. Phys.: Condens. Matter. 32, 165802 (2020). 

21. A. Chakraborty, C. Jong, N. Ganguli, I. Dasgupta. A comparative study of magnetic and optical properties of Mn, Gd, and, Nd doped ZnO nanowire. Int. J. Mod. Phys. B 31, 1650241 (2017).  

22. J. K. Panda, A. Chakraborty, A. Roy, D. Ercolani, L. Sorba. Type II band alignment in InAs zincblende/wurtzite hetero- structured nanowires. Nanotechnology 27, 415201 (2016).  

23. A. Dalui, A. Chakraborty, U. Thupakula, A. H. Khan, T. Ghosh, B. Satpati, I. Dasgupta, D. D. Sarma, and, S. Acharya. Chemical tailoring of band offsets at the interface of ZnSe–CdS heterostructures for delocalized photoexcited charge carriers. J. Phys. Chem. C 120, 10118 (2016). 

24. J. K. Panda, A. Roy, A. Chakraborty, I. Dasgupta, E. Hasanu, D. Ercolani and L. Sorba, and, M. Gemmi. Strain induced band alignment in wurtzite- zincblende InAs heterostructured nanowires. Phys. Rev. B 92, 205302 (2015). 

25. S. Sarkar Ϯ, S. Acharya Ϯ, A. Chakraborty Ϯ, (Ϯ are equally contributed.) and N. Pradhan. Zinc blende 0D quantum dots to wurtzite 1D quantum wires: The oriented attachment and phase change in ZnSe nano-structures. J. Phys. Chem. Lett. 4, 3292-3297 (2013).  

26. N. A. Murugan, I. Dasgupta, A. Chakraborty, N. Ganguli, J. Kongsted, H.Agren. How crucial are finite temperature and solvent effects on structure and absorption spectra of Si10? J. Phys. Chem. C, 116, 2661826624 (2012).