Inverse Materials Design home

Selected papers

Notation: * corresponding author; † equal contribution.

  1. Graphical summary of mechanism-guided inverse electrolyte design.
    2026Inverse electrolyte design

    Mechanism-Guided Inverse Electrolyte Design for Advanced Metal-Ion Batteries

    H. Du, Y. Chen, Y. Tang*, O. I. Malyi*

    Advanced Functional Materials, accepted.

    Publication record
  2. Publisher graphical summary of the different interlayer-spacing requirements for sodium and lithium storage in carbon.
    2026Carbon-anode design

    Rational design principles for Na- and Li-ion carbon anodes from interlayer spacing control

    I. Radchenko, O. I. Malyi*

    PRX Energy 5, 023010 (2026).

    First-principles calculations and cluster expansion establish how interlayer spacing and stacking control Na and Li intercalation, providing design rules for carbon anodes.

    DOI: 10.1103/g52s-znhz

    Publisher graphical summary · CC BY 4.0

  3. Graphical abstract for lattice reconstruction hard-carbon anode paper
    2026Hard carbon

    Lattice reconstruction strategy for fast-charging plateau-type hard carbon anode in ultra-long-life sodium-ion batteries

    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, and Y. Tang*.

    Energy & Environmental Science, 2026.

    Leading theory author: O. I. Malyi.

    DOI: 10.1039/D6EE00708B
  4. Graphical abstract for high-voltage PEO-based all-solid-state lithium batteries
    2026Solid-state batteries

    Polyamine-mediated proton/TFSI- dual capture enables high-voltage PEO-based all-solid-state Li batteries

    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*, and Y. Tang*.

    Advanced Materials, 2026, 38, e20538.

    DOI: 10.1002/adma.202520538
  5. Graphical abstract for ester-flame-proof sodium-ion electrolyte paper
    2025Energy storageElectrolytes

    Breaking diffusion limit in ester-flame-proof Na-ion electrolytes through solvent coordination chemistry

    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*, and Y. Tang*.

    Angewandte Chemie, 2025, 64, e202512950.

    Division: Energy storage / electrolytes. Corresponding authors: Y. Zhang, O. I. Malyi, and Y. Tang.

    DOI: 10.1002/anie.202512950
  6. Graphical abstract for slope-to-plateau hard-carbon sodium-ion battery paper
    2025Hard carbon

    Pushing slope- to plateau-type behavior in hard carbon for sodium-ion batteries via local structure rearrangement

    F. Wang, L. Chen, J. Wei, C. Diao, F. Li, C. Du, Z. Bai, Y. Zhang, O. I. Malyi*, X. Chen, Y. Tang*, and X. Bao*.

    Energy & Environmental Science, 2025, 18, 4312.

    DOI: 10.1039/D5EE00104H
  7. Figure for noble gas functional defect with unusual relaxation pattern
    2023Functional defects

    Noble gas functional defect with unusual relaxation pattern in solids

    L. Vashist, H. R. Gopidi, M. R. Khan, and O. I. Malyi*.

    Journal of Physical Chemistry Letters, 2023, 14, 9090.

    DOI: 10.1021/acs.jpclett.3c01580
  8. Figure for Mott insulating gaps in YNiO3 paramagnets
    2023Nickelates

    The rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking

    O. I. Malyi and A. Zunger.

    Physical Review Materials, 2023, 7, 044409.

    DOI: 10.1103/PhysRevMaterials.7.044409
  9. Graphical figure for first-principles investigations of 2D materials
    20232D materials

    First-principles investigations of 2D materials: challenges and best practices

    A. Yadav, C. M. Acosta, G. M. Dalpian*, and O. I. Malyi*.

    Matter, 2023, 6, 2711.

    DOI: 10.1016/j.matt.2023.05.019
  10. Figure for hydrogenation and instability of bulk NdNiO2
    2022Nickelates

    Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator

    O. I. Malyi, J. Varignon, and A. Zunger.

    Physical Review B, 2022, 105, 014106.

    Listed on the original page as highly cited in Physics according to Web of Science for 2022-2023.

    DOI: 10.1103/PhysRevB.105.014106
  11. Graphical figure for understanding doping of quantum materials
    2021Doping

    Understanding doping of quantum materials

    A. Zunger and O. I. Malyi.

    Chemical Reviews, 2021, 121, 3031.

    Listed on the original page as highly cited in Chemistry and Materials Science according to Web of Science.

    DOI: 10.1021/acs.chemrev.0c00608
  13. Figure for false metals, real insulators, and degenerate gapped metals
    2020Gapped metals

    False metals, real insulators, and degenerate gapped metals

    O. I. Malyi and A. Zunger.

    Applied Physics Reviews, 2020, 7, 041310.

    Highlighted as Featured/Editor's Pick on the original page.

    DOI: 10.1063/5.0015322
  14. Figure for realization of predicted exotic materials
    2020Prediction standards

    Realization of predicted exotic materials: the burden of proof

    O. I. Malyi, G. M. Dalpian, X.-G. Zhao, Z. Wang, and A. Zunger.

    Materials Today, 2020, 32, 35-45.

    DOI: 10.1016/j.mattod.2019.08.003
  15. Graphical figure for Peukert constant and phase composition in fast lithiation
    2019Fast lithiation

    Correlating the Peukert's constant with phase composition of electrode materials in fast lithiation processes

    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, and X. Chen*.

    ACS Materials Letters, 2019, 1, 519.

    Highlighted as a journal cover.

    DOI: 10.1021/acsmaterialslett.9b00320
  16. Figure for noble gas as a functional dopant in ZnO
    2019Functional dopants

    Noble gas as a functional dopant in ZnO

    O. I. Malyi, K. V. Sopiha, and C. Persson.

    npj Computational Materials, 2019, 5, 38.

    DOI: 10.1038/s41524-019-0174-3
  17. Graphical abstract for spontaneous non-stoichiometry in gapped transparent conductors
    2019Transparent conductors

    Spontaneous non-stoichiometry and ordering in degenerate but gapped transparent conductors

    O. I. Malyi, M. T. Yeung, K. R. Poeppelmeier, C. Persson, and A. Zunger.

    Matter, 2019, 1, 280-294.

    Highlighted by Matter.

    DOI: 10.1016/j.matt.2019.05.014
  18. Figure for stability criteria of two-dimensional materials
    20192D stability

    Energy, phonon, and dynamic stability criteria of two-dimensional materials

    O. I. Malyi, K. V. Sopiha, and C. Persson.

    ACS Applied Materials & Interfaces, 2019, 11, 24876.

    DOI: 10.1021/acsami.9b01261
  19. Figure for distance-dependent sign reversal in Casimir-Lifshitz torque
    2018Casimir physics

    Distance-dependent sign-reversal in the Casimir-Lifshitz torque

    P. Thiyam*, P. Parashar*, K. V. Shajesh*, O. I. Malyi*, M. Boström*, K. A. Milton*, I. Brevik*, and C. Persson*.

    Physical Review Letters, 2018, 120, 131601.

    DOI: 10.1103/PhysRevLett.120.131601
  20. Figure for V2O5 nanobelts for high-energy battery applications
    2016Energy storage

    Ambient dissolution-recrystallization towards large-scale preparation of V2O5 nanobelts for high-energy battery applications

    X. Rui†, Y. Tang†, O. I. Malyi†, A. M. Gusak, Y. Zhang, C. Persson, X. Chen, Z. Chen, and Q. Yan.

    Nano Energy, 2016, 22, 583.

    † Equal contribution; leading theory author: O. I. Malyi.

    DOI: 10.1016/j.nanoen.2016.03.001
  21. Figure for ion insertion into Si(111) nanosheets
    2013Ion insertion

    A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets

    O. I. Malyi, V. V. Kulish, T. L. Tan, and S. Manzhos.

    Nano Energy, 2013, 2, 1149.

    DOI: 10.1016/j.nanoen.2013.04.007