15. 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 doi: 10.1039/D5EE00104H (*corresponding authors)

14. M. Boström*, M. R. Khan*, H. R. Gopidi, I. Brevik, Y. Li, C. Persson, O. I. Malyi* “Tuning the Casimir-Lifshitz force with gapped metals” Physical Review B, 2023, 108, 165306 (*corresponding authors)

13. 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)

12. 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)

11. 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

10. M. R. Khan, H. R. Gopidi, M. Wlazło, O. I. Malyi* "Fermi level instability as a way to tailor properties of La3Te4" Journal of Physical Chemistry Letters, 2023, 14, 1962 (*corresponding author)

9. 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)

8. 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)

7. 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

6. O. I. Malyi, A. Zunger “Hole antidoping of oxides” Physical Review B, 2020, 101, 235202

5. 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

4. 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

3. 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

2. 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

1. O. I. Malyi, K.V. Sopiha, C. Persson “Noble gas as a functional dopant in ZnO” npj Computational Materials, 2019, 5, 38