Inverse MaterialsDesign

Representative Works

Selected publications

Selected work on energy storage, defects and doping, electronic structure, computational methods, and optical response.

Notation: * corresponding author; † equal contribution.

Division 1 / Energy Storage

Batteries, carbon anodes, and electrolytes

Mechanism-focused papers connecting local structure, ion transport, coordination chemistry, and practical battery behavior.

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, 2026.

DOI: 10.1002/adfm.78308
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
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
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
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
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
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
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

Division 2 / Defects and Quantum Materials

Doping, antidoping, and correlated electronic structure

Papers on how defects, local symmetry breaking, and thermodynamic constraints reshape electronic properties.

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
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
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
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
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

Division 3 / Inverse Design and Standards

Gapped metals, 2D materials, and proof of prediction

Papers that define design categories, avoid computational artifacts, and clarify what evidence a predicted material needs.

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
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
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
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
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

Division 4 / Casimir-Lifshitz Response

Optical-response control of fluctuation forces

A representative paper showing how material optical properties can control Casimir-Lifshitz behavior.

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