Publications

26. N.K. Bansal, S. Gupta, P. Singh, A. Bhandari, G.M. Kim, T. Singh, Synergistic interfacial modulation enables efficient and stable air-ambient fabricated perovskite solar cells, Chemical Engineering Journal 542 (2026) 177905. https://doi.org/10.1016/j.cej.2026.177905.

25. G. Suubi Mujuni, Sungjemmenla, S.K. Vineeth, C. Sanjaykumar, Tushar, R. Singh, A. Bhandari, V. Kumar, The role of anions in regulating Zn deposition toward a reversible and stable Zn-metal anode, Electrochim. Acta. 546 (2026) 147822. https://doi.org/10.1016/j.electacta.2025.147822.

24. B. Ayers, A. Bhandari, G. Teobaldi, C.-K. Skylaris, Voltage-driven evolution of lithium nanoparticle morphology and SEI precursors. J. Mater. Chem. A. 14 (2026) 8678–8688. https://doi.org/10.1039/D5TA09820C.

23. V. Sasikumar Kala, N. Singh, M. Chandra, C.B. Soni, Sungjemmenla, C. Sanjaykumar, A. Bhandari, Y. Yamauchi, M. Han, V. Kumar, Multi-functional filler ensuring high-performance composite quasi-solid polymer electrolyte for large-scale sodium metal pouch cells, J. Energy Chem. 114 (2026) 328-340. https://doi.org/10.1016/j.jechem.2025.10.024.

22. V. Sasikumar Kala, C.B. Soni, Sungjemmenla, M. Chandra, C. Sanjaykumar, A. Bhandari, Y. Yamauchi, M. Han, V. Kumar, A liquid-like quasi-solid polymer electrolyte for high-performance sodium metal batteries, J. Mater. Chem. A. 13 (2025) 19969–19981. https://doi.org/10.1039/D5TA02012C.

21. A. Bhandari, J. Dziedzic, J.R. Owen, D. Kramer, C.K. Skylaris, Mechanisms of Li deposition on graphite anodes: surface coverage and cluster growth, J. Mater. Chem. A. 12 (2024) 30073–30081. https://doi.org/10.1039/d4ta04834b.

20. M. Mercer, A. Bhandari, C. Peng, J. Dziedzic, C.-K. Skylaris, D. Kramer, Tuning the work function of graphite nanoparticles via edge termination, Phys. Chem. Chem. Phys. 26 (2024) 16175-16183. https://doi.org/10.1039/D4CP01079E.

19. J. Holland, T. Demeyere, A. Bhandari, F. Hanke, V. Milman, C.-K. Skylaris, A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12, J. Phys. Chem Lett. 14 (2023) 10257–10262. https://doi.org/10.1021/acs.jpclett.3c02064.

18. J. Holland, A. Bhandari, D. Kramer, V. Milman, F. Hanke, and C.-K. Skylaris, Ab Initio Study of Lithium Intercalation into a Graphite Nanoparticle, Mater. Adv. 3 (2022) 8469-8484. https://doi.org/10.1039/D2MA00857B.

17. A. Bhandari, C. Peng, J. Dziedzic, J.R. Owen, D. Kramer, C.-K. Skylaris, Li nucleation on the graphite anode under potential control in Li-ion batteries, J. Mater. Chem. A. 10 (2022) 11426–11436. https://doi.org/10.1039/D2TA02420A.

16. A. Bhandari, P.K. Gupta, J. Bhattacharya, R.G. Pala, Stabilizing Nonnative Polymorphs at the Nanoscale as Surface Energy is Inversely Correlated to Bulk Energies, CrystEngComm. 24 (2022) 3603–3611. https://doi.org/10.1039/d2ce00170e.

15. L.M. Morgan, M.P. Mercer, A. Bhandari, C. Peng, M.M. Islam, H. Yang, J. Holland, S.W. Coles, R. Sharpe, A. Walsh, B.J. Morgan, D. Kramer, M.S. Islam, H.E. Hoster, J.S. Edge, C.-K. Skylaris, Pushing the boundaries of lithium battery research with atomistic modelling on different scales, Prog. Energy. 4 (2022) 012002. https://doi.org/10.1088/2516-1083/ac3894.

14. A. Bhandari, C. Peng, J. Dziedzic, L. Anton, J.R. Owen, D. Kramer, C.-K. Skylaris, Electrochemistry from first-principles in the grand canonical ensemble, J. Chem. Phys. 155 (2021) 024114. https://doi.org/10.1063/5.0056514.

13. C. Peng, A. Bhandari, J. Dziedzic, J.R. Owen, C.-K. Skylaris, D. Kramer, Mechanism of Li nucleation at graphite anodes and mitigation strategies, J. Mater. Chem. A. 9 (2021) 16798–16804. https://doi.org/10.1039/d1ta03447b.

12. P.K. Gupta, A. Bhandari, J. Bhattacharya, R. Ganesh S Pala, Higher voltage, wider voltage plateau, longer cycle life, and faster kinetics via thermally modulated interfaces between Ramsdellite and Pyrolusite MnO2 for lithium-ion battery cathodes, J. Power Sources. 450 (2020) 227619. https://doi.org/10.1016/j.jpowsour.2019.227619.

11. A. Bhandari, J. Bhattacharya, R.G.S. Pala, Adsorption Preference of HF over Ethylene Carbonate Leads to Dominant Presence of Fluoride Products in LiFePO4 Cathode-Electrolyte Interface in Li-Ion Batteries, J. Phys. Chem. C. 124 (2020) 9170–9177. https://doi.org/10.1021/acs.jpcc.0c00565.

10. J.C.A. Prentice, J. Aarons, J.C. Womack, A.E.A. Allen, L. Andrinopoulos, L. Anton, R.A. Bell, A. Bhandari, G.A. Bramley, R.J. Charlton, R.J. Clements, D.J. Cole, G. Constantinescu, F. Corsetti, S.M.M. Dubois, K.K.B. Duff, J.M. Escartín, A. Greco, Q. Hill, L.P. Lee, E. Linscott, D.D. O’Regan, M.J.S. Phipps, L.E. Ratcliff, Á.R. Serrano, E.W. Tait, G. Teobaldi, V. Vitale, N. Yeung, T.J. Zuehlsdorff, J. Dziedzic, P.D. Haynes, N.D.M. Hine, A.A. Mostofi, M.C. Payne, C.-K. Skylaris, The ONETEP linear-scaling density functional theory program, J. Chem. Phys. 152 (2020) 174111. https://doi.org/10.1063/5.0004445.

9. A. Bhandari, L. Anton, J. Dziedzic, C. Peng, D. Kramer, C.-K. Skylaris, Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces, J. Chem. Phys. 153 (2020) 124101. https://doi.org/10.1063/5.0021210.

8. A. Bansal, A. Bhandari, P. Chakraborty, J. Bhattacharya, R.G.S. Pala, Alloying with Ge and Hollowing Reduces Lithiation-Induced Stresses in Si Nanopillar Anodes, J. Electrochem. Soc. 167 (2020) 013542. https://doi.org/10.1149/1945-7111/ab6318.

7. J. Dziedzic, A. Bhandari, L. Anton, C. Peng, J.C. Womack, M. Famili, D. Kramer, C.-K. Skylaris, Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory, J. Phys. Chem. C. 124 (2020) 7860–7872. https://doi.org/10.1021/acs.jpcc.0c00762.

6. A. Bhandari, P. Jindal, J. Bhattacharya, Discovery of new ground state structures for Li4Mn2O5 and V2O5 from first principles, Comput. Mater. Sci. 159 (2019) 454–459. https://doi.org/10.1016/j.commatsci.2018.12.040.

5. A. Bhandari, P.K. Gupta, J. Bhattacharya, R.G.S. Pala, Higher Energy Barrier for Interfacial Li-Ion Transfer from EC/LiPF6 Electrolyte into (010) LiFePO4 Cathode Surface than Bulk Li-Ion Diffusion within Both Cathode and Electrolyte, J. Electrochem. Soc. 166 (2019) A2966–A2972. https://doi.org/10.1149/2.0851913jes.

4. P.K. Gupta,† A. Bhandari,† S. Saha,† J. Bhattacharya, R.G.S. Pala, Modulating Oxygen Evolution Reactivity in MnO2 through Polymorphic Engineering, J. Phys. Chem. C. 123 (2019) 22345–22357. https://doi.org/10.1021/acs.jpcc.9b05823 (†equal contributions).

3. P.K. Gupta,† A. Bhandari,† J. Bhattacharya, R.G.S. Pala, Correlating Voltage Profile to Molecular Transformations in Ramsdellite MnO2 and Its Implication for Polymorph Engineering of Lithium Ion Battery Cathodes, J. Phys. Chem. C. 122 (2018) 11689–11700. https://doi.org/10.1021/acs.jpcc.8b02708 (†equal contributions).

2. A. Bhandari, J. Bhattacharya, Manganese Dissolution from Spinel Cathode: Few Unanswered Questions, J. Electrochem. Soc. 164 (2017) A106–A127. https://doi.org/10.1149/2.0101614jes.

1. A. Bhandari, J. Bhattacharya, Origin of Fast Ion Conduction in Li10GeP2S12, a Superionic Conductor, J. Phys. Chem. C. 120 (2016) 29002–29010. https://doi.org/10.1021/acs.jpcc.6b1096.

Patents

1. A. Anand, A. Bhandari, S. Prakash, M. Sharma, K. Muralidhar, R. G. S. Pala, Water Purification System using an Enhanced Solar Still to provide potable water throughout the day from impure water. 2013, DEL, 2894.