19. F. Wang, L. Chen, F. Li, Y. Zheng, J. Wei, C. Diao, I. Radchenko, S. Jie, L. Li, J. Wang, Z. Bai, Y. Zhang, O. I. Malyi,* X. Chen, Y. Tang* “Lattice reconstruction strategy for fast-charging plateau-type hard carbon anode in ultra-long-life sodium-ion batteries” Energy & Environmental Science, 2026 (*corresponding authors, leading theory author)
18. Y. Fan, M. Zhu, H. Wang, Z. Hong, B. Zhao, H. Ke, Y. Jiang, M. Zhu, P. Chen, Z. Liu, Z. Bai, S. Chen, H. Shao, O. I. Malyi*, Y. Tang* “Polyamine-mediated proton/TFSI- dual capture enables high-voltage PEO-based all-solid-state Li batteries” Advanced Materials, 2026, 38, e20538 (*corresponding authors)
17. J. Li, J. Long, H. Du, J. Wang, W. Zhao, H. Gong, W. Zou, F. Wang, J. Shi, Y. Zhang*, Z. Bai, O. I. Malyi*, Y. Tang* “Breaking diffusion limit in ester-flame-proof Na-ion electrolytes through solvent coordination chemistry” Angewandte Chemie, 2025, 64, e202512950
16. F. Wang, L. Chen, J. Wei, C. Diao, F. Li, C. Du, Z. Bai, Y. Zhang, O. I. Malyi,* X. Chen, Y. Tang,* X. Bao* “Pushing slope- to plateau-type behavior in hard carbon for sodium-ion batteries via local structure rearrangement” Energy & Environmental Science, 2025, 18, 4312 (*corresponding authors)
15. L. Vashist, H. R. Gopidi, M.R. Khan, O. I. Malyi* “Noble gas functional defect with unusual relaxation pattern in solids” Journal of Physical Chemistry Letters, 2023, 14, 9090 (*corresponding author)
14. A. Yadav, C. M. Acosta, G. M. Dalpian*, O. I. Malyi* "First-principles investigations of 2D materials: challenges and best practices" Matter, 2023, 6, 2711 (*corresponding authors)
13. O. I Malyi, A. Zunger “The rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking” Physical Review Materials, 2023, 7, 044409
12. O. I. Malyi, J. Varignon, A. Zunger “Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator” Physical Review B, 2022, 105, 014106 (highly cited, top 1% of the academic field of Physics according to Web of Science in 2022-2023)
11. A. Zunger, O. I. Malyi “Understanding doping of quantum materials” Chemical Reviews, 2021, 121, 3031 (highly cited, top 1% of the academic field of Chemistry according to Web of Science in 2021-2022)(top 1% of the academic field of Materials Science according to Web of Science in 2021-2023)
10. O. I. Malyi, A. Zunger “False metals, real insulators, and degenerate gapped metals” Applied Physics Reviews, 2020, 7, 041310, highlighted as Featured/Editor's pick
9. O. I. Malyi, A. Zunger “Hole antidoping of oxides” Physical Review B, 2020, 101, 235202
8. O. I. Malyi, G. M. Dalpian, X.-G. Zhao, Z. Wang, A. Zunger “Realization of predicted exotic materials: The burden of proof”, Materials Today, 2020, 32, 35-45
7. Y. Zhang, Y. Tang*, J. Deng, W. R. Leow, H. Xia, Z. Zhu, Z. Lv, J. Wei, W. Li, C. Persson, O. I. Malyi*, M. Antonietti, X. Chen* “Correlating the Peukert’s constant with phase composition of electrode materials in fast lithiation processes” ACS Materials Letters, 2019, 1, 519 (*corresponding authors), Highlighted as Journal Cover
6. O. I. Malyi, K. V. Sopiha, C. Persson“Energy, phonon, and dynamic stability criteria of two-dimensional materials” ACS Applied Materials & Interfaces, 2019, 11, 24876
5. O. I. Malyi, M. T. Yeung, K. R. Poeppelmeier, C. Persson, A. Zunger “Spontaneous non-stoichiometry and ordering in degenerate but gapped transparent conductors” Matter, 2019, 1, 280-294, Highlighted by Matter, 2019, 1, 33
4. O. I. Malyi, K.V. Sopiha, C. Persson “Noble gas as a functional dopant in ZnO” npj Computational Materials, 2019, 5, 38
3. P. Thiyam*, P. Parashar*, K. V. Shajesh*, O. I. Malyi*, M. Boström*, K. A. Milton*, I. Brevik*, C. Persson* “Distance-dependent sign-reversal in the Casimir-Lifshitz torque” Physical Review Letters, 2018, 120, 131601 (*corresponding authors)
2. X. Rui†, Y. Tang†, O. I. Malyi†, A. M. Gusak, Y. Zhang, C. Persson, X. Chen, Z. Chen, Q. Yan “Ambient dissolution-recrystallization towards large-scale preparation of V2O5 nanobelts for high-energy battery applications” Nano Energy, 2016, 22, 583 (†the authors contributed equally, leading theory author)
1. O. I. Malyi, V. V. Kulish, T. L. Tan, S. Manzhos “A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets” Nano Energy, 2013, 2, 1149
