Publication record

* corresponding author  ·  † equal contribution

117
2026Energy materials

Bridging Thermodynamics and Kinetics to Unlock Fast Rate Hard Carbon Storage

Q. Yang, I. Radchenko, Y. Zheng, F. Li, Y. Ke, K. Liu, F. Wang, S. Rom, Y. Tang*, O. I. Malyi*

116
2026Energy materials

Copolymerized Flame-Retardant Plastic-Crystal Electrolyte for Solid-State Lithium-Ion Batteries

Y. Liu, Y. Chen, Y. Fan, H. Du, Y. Zhang*, O. I. Malyi*, Y. Tang*

115
2026Energy materials

Anion-Regulated Ionic Liquid Gel Electrolyte with Enhanced Li⁺ Transport for High-Performance Lithium Metal Batteries

W. Zou, L. Li, Y. Zhang, Y. Fan, Z. Bai, O. I. Malyi, Y. Tang

114
2026SubmittedEnergy materials

Hydrogen-Bond-Initiated Dual Na+/Halide Coordination-Regulated Carbonization Enabling Advanced Hard Carbon Anode for Sodium-Ion Batteries

Z. Jiang, J. Fan, L. Li, J. Yang, Y. Zhang, J. Zhang, T. Zhong, H. Ke, H. Wang, F. Wang, O. I. Malyi, Y. Tang, X. Bao

submitted

113
2026In revisionEnergy materials

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

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

Advanced Functional Materials, in revision (*corresponding authors)

112
2026SubmittedEnergy materials

Density-dependent structural role of oxygen in disordered carbon revealed by machine-learned molecular dynamics

O. I. Malyi*

submitted

111
2026Accepted pending minor revisionsMaterials theory

Transferability of foundation MACE models to amorphous chemistry: where they work and where they fail

O. I. Malyi*, A. F. Usuga

Journal of Non-Crystalline Solids, accepted pending minor revisions (*corresponding author)

110
2026Energy materials

Interchain bottlenecks and helical-channel pathways as the origin of low Li⁺ conductivity in crystalline PEO

H. Du, H. Gong, I. Radchenko, Y. Tang*, O. I. Malyi*

Physical Chemistry Chemical Physics, 2026 (*corresponding authors)

DOI
109
2026In pressEnergy materials

Autocatalytic eutectic gel electrolyte for quasi-solid state Zn-ion cells

M. Zhu, D. Chan, H. Wang, J. Yang, W. Zhao, H. Wang, C. Li, S. Li, W. Cheng, Y. Zhang, O. I. Malyi, Y. Tang

Advanced Materials, in press

108
2026Energy materials

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

I. Radchenko, O. I. Malyi*

PRX Energy, 2026, 5, 023010 (*corresponding author)

DOI
107
2026Energy materials

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

F. Wang, L. Chen, F. Li, Y. Zheng, J. Wei, C. Diao, I. Radchenko, J. Shi, L. Li, J. Wang, Z. Bai, Y. Zhang, O. I. Malyi*, X. Chen, Y. Tang*

Energy & Environmental Science, 2026, 19, 3640–3652 (*corresponding authors; leading theory author)

DOI
106
2026Energy materials

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, M. Ge, Y. Feng, S. Chen, H. Shao, O. I. Malyi*, Y. Tang*

Advanced Materials, 2026, 38, e20538 (*corresponding authors)

DOI
105
2026Energy materials

Lewis-acid fluorides: unlocking high-performance solid-state polymer electrolytes

Y. Fan, O. I. Malyi*, Y. Tang*

Science China Materials, 2026, 69, 2704–2709 (*corresponding authors)

DOI
104
2025Energy materials

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*, Y. Tang*

Angewandte Chemie International Edition, 2025, 64, e202512950 (*corresponding authors)

DOI
103
2025Energy materials

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*, X. Bao*

Energy & Environmental Science, 2025, 18, 4312–4323 (*corresponding authors)

DOI
102
2025Energy materials

Surface-confined disordered hydrogen bonds enable efficient lithium transport in all-solid-state PEO-based lithium battery

Y. Fan†, O. I. Malyi†, H. Wang, X. Cheng, X. Fu, J. Wang, H. Ke, H. Xia, Y. Shen, Z. Bai, S. Chen, H. Shao, X. Chen, Y. Tang*, X. Bao*

Angewandte Chemie International Edition, 2025, 64, e202421777 (*corresponding authors; †equal contribution; hot paper)

DOI
101
2025Defects / quantum materials

Unveiling defect physics in gapped metals: A theoretical investigation into defect formation and electronic structure interplay

H. R. Gopidi, L. Vashist, O. I. Malyi*

Journal of Materials Informatics, 2025, 5, 19 (*corresponding author)

DOI
100
2025Casimir-Lifshitz

Mechanism for ice growth on the surface of a spherical water droplet

Y. Li*, P. Parashar*, I. Brevik, C. Persson, O. I. Malyi, M. Boström*

Physical Review B, 2025, 111, 075426 (*corresponding authors)

DOI
99
2025Casimir-Lifshitz

Impact of metal oxidation on ice growth and melting

S. Carretero-Palacios, V. Esteso, Y. Li, S. Kuthe, I. Brevik, K. Iordanidou, O. I. Malyi, B. Glaser, C. Persson, M. Boström

Physical Review B, 2025, 111, 085407

DOI
98
2025Casimir-Lifshitz

Beyond attraction: A novel approach to repulsive Casimir-Lifshitz forces using heterogeneous off-stoichiometry in gapped metals

S. Pal, S. Osella, O. I. Malyi, M. Boström

Physics Letters A, 2025, 531, 130162

DOI
97
2025Energy materials

Emulating “Curvature-Enhanced Adsorbate Coverage” for Superconformal and Orientated Zn Electrodeposition in Zinc-ion-Batteries

H. Wang, Y. Liu, M. Zhu, Y. Chen, D. Chen, Z. Lin, K. Wang, Z. Xu, S. Chen, G. Xing, O. I. Malyi, Y. Tang, Y. Zhang

Angewandte Chemie International Edition, 2025, 64, e202414473

DOI
96
2024Defects / quantum materials

Polymorphous nature of the local structure of δ-Bi2O3

X.-G. Zhao, O. I. Malyi, A. Zunger

Physical Review Materials, 2024, 8, 125403

DOI
95
2024Casimir-Lifshitz

Casimir-Lifshitz force variations across heterogeneous gapped metal surfaces

M. Boström*, S. Pal, H. R. Gopidi, S. Osella, A. Gholamhosseinian, G. Palasantzas, O. I. Malyi*

Physical Review B, 2024, 110, 045424 (*corresponding authors)

DOI
94
2024Defects / quantum materials

Physics of band-filling correction in defect calculations of solid-state materials

H. R. Gopidi, L. Vashist, O. I. Malyi*

RSC Advances, 2024, 14, 17675–17683 (*corresponding author)

DOI
93
2024Materials theory

Understanding of dielectric properties of cellulose

A. Yadav, M. Boström, O. I. Malyi*

Cellulose, 2024, 31, 2783–2794 (*corresponding author)

DOI
92
2024Defects / quantum materials

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

H. Joshi, M. Wlazło, H. R. Gopidi, O. I. Malyi*

Journal of Applied Physics, 2024, 135, 053901 (*corresponding author)

DOI
91
2024Energy materials

New emerging fast charging microscale electrode materials

L. Wang, Y. Zhong, H. Wang, O. I. Malyi, F. Wang, Y. Zhang, G. Hong*, Y. Tang*

Small, 2024, 20, 2307027 (*corresponding authors)

DOI
90
2023Casimir-Lifshitz

van der Waals induced ice growth on partially melted ice nuclei in mist and fog

M. Boström*, Y. Li*, I. Brevik, C. Persson, S. Carretero-Palacios, O. I. Malyi*

Physical Chemistry Chemical Physics, 2023, 25, 32709–32714 (*corresponding authors)

DOI
89
2023Casimir-Lifshitz

Tuning the Casimir-Lifshitz force with gapped metals

M. Boström*, M. R. Khan*, H. R. Gopidi, I. Brevik, Y. Li, C. Persson, O. I. Malyi*

Physical Review B, 2023, 108, 165306 (*corresponding authors)

DOI
88
2023Defects / quantum materials

Noble gas functional defect with unusual relaxation pattern in solids

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

Journal of Physical Chemistry Letters, 2023, 14, 9090–9095 (*corresponding author)

DOI
87
2023Casimir-Lifshitz

Understanding ice and water film formation on soil particles by combining density functional theory and Casimir-Lifshitz forces

M. Boström, S. Kuthe, S. Carretero-Palacios, V. Esteso, Y. Li, I. Brevik, H. R. Gopidi, O. I. Malyi, B. Glaser, C. Persson

Physical Review B, 2023, 108, 125434

DOI
86
2023Materials theory

A role for Bose-Einstein condensation in astrophysics

B. W. Ninham*, I. Brevik*, O. I. Malyi*, M. Boström*

Substantia, 2023, 7, 35–39 (*corresponding authors)

DOI
85
2023Inverse design

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

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

Matter, 2023, 6, 2711–2734 (*corresponding authors)

DOI
84
2023Casimir-Lifshitz

Different pathways to anomalous stabilization of ice layers on methane hydrates

Y. Li, I. Brevik, O. I. Malyi, M. Boström

Physical Review E, 2023, 108, 034801

DOI
83
2023Inverse design

Optical properties and electronic structures of intrinsic gapped metals: inverse materials design principles for transparent conductors

M. R. Khan, H. R. Gopidi, O. I. Malyi*

Applied Physics Letters, 2023, 123, 061101 (*corresponding author)

DOI
82
2023Inverse design

Spontaneous off-stoichiometry as the knob to control the dielectric properties of gapped metals

M. R. Khan, H. R. Gopidi, H. R. Darabian, D. A. Pawlak, O. I. Malyi*

Physical Chemistry Chemical Physics, 2023, 25, 20287–20294 (*corresponding author; PCCP hot paper)

DOI
81
2023Defects / quantum materials

Insulating band gaps both below and above the Néel temperature in d-electron LaTiO3, LaVO3, SrMnO3, and LaMnO3 perovskites as a symmetry-breaking event

O. I. Malyi, X.-G. Zhao, A. Zunger

Physical Review Materials, 2023, 7, 074406

DOI
80
2023Defects / quantum materials

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

O. I. Malyi, A. Zunger

Physical Review Materials, 2023, 7, 044409

DOI
79
2023Defects / quantum materials

Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO3: the role of disproportionation

M. Wlazło, O. I. Malyi*

Physical Chemistry Chemical Physics, 2023, 25, 7003–7009 (*corresponding author)

DOI
78
2023Inverse design

Fermi-Level Instability as a Way to Tailor the Properties of La3Te4

M. R. Khan, H. R. Gopidi, M. Wlazło, O. I. Malyi*

Journal of Physical Chemistry Letters, 2023, 14, 1962–1967 (*corresponding author)

DOI
77
2022Defects / quantum materials

Density functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures

D. Gambino, O. I. Malyi, Z. Wang, B. Alling, A. Zunger

Physical Review B, 2022, 106, 134406

DOI
76
2022Defects / quantum materials

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3

J. L. Du, O. I. Malyi, S.-L. Shang, Y. Wang, X.-G. Zhao, F. Liu, A. Zunger, Z.-K. Liu

Materials Today Physics, 2022, 27, 100805

DOI
75
2022Defects / quantum materials

Intrinsic local symmetry-breaking in nominally cubic paraelectric BaTiO3

X.-G. Zhao, O. I. Malyi, S. J. L. Billinge, A. Zunger

Physical Review B, 2022, 105, 224108

DOI
74
2022Energy materials

Amphipathic molecules endowing highly structure robust and fast kinetic vanadium-based cathode for high-performance zinc-ion batteries

M. Zhu, H. Wang, W. Lin, D. Chan, H. Li, K. Wang, Y. Tang, T. Hao, S. Chen, O. I. Malyi, Y. Tang, Y. Zhang

Small Structures, 2022, 3, 2200016

DOI
73
2022Defects / quantum materials

Dependence of band gaps in d-electron perovskite oxides on magnetism

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

Physical Review B, 2022, 105, 165111

DOI
72
2022Defects / quantum materials

Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO3

O. I. Malyi, X.-G. Zhao, A. Bussmann-Holder, A. Zunger

Physical Review Materials, 2022, 6, 034604

DOI
71
2022Defects / quantum materials

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, A. Zunger

Physical Review B, 2022, 105, 014106 (highly cited, top 1% of the academic field of Physics according to Web of Science in 2022–2023)

DOI
70
2022Energy materials

Regulating zinc electroplating chemistry to achieve high energy coaxial fiber Zn ion supercapacitor for self-powered textile-based monitoring system

J. Zhao, Z. Cong, J. Hu, H. Lu, L. Wang, H. Wang, O. I. Malyi, X. Pu, Y. Zhang, H. Shao, Y. Tang, Z. L. Wang

Nano Energy, 2022, 93, 106893

DOI
69
2022Casimir-Lifshitz

Premelting and formation of ice due to Casimir-Lifshitz interactions: Impact of improved parameterization for materials

Y. Li, K. A. Milton, I. Brevik, O. I. Malyi, P. Thiyam, C. Persson, D. F. Parsons, M. Boström

Physical Review B, 2022, 105, 014203

DOI
68
2021Defects / quantum materials

Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites

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

Materials Today, 2021, 49, 107–122

DOI
67
2021Surfaces / interfaces

Chemistry of oxygen ionosorption on SnO2 surfaces

K. V. Sopiha, O. I. Malyi, C. Persson, P. Wu

ACS Applied Materials & Interfaces, 2021, 13, 33664–33676

DOI
66
2021Defects / quantum materials

Mass enhancement in 3d and s-p perovskites from symmetry breaking

Z. Wang, O. I. Malyi, X. Zhao, A. Zunger

Physical Review B, 2021, 103, 165110

DOI
65
2021Energy materials

Deep cycling for high-capacity Li-ion batteries

H. Xia, Y. Tang, O. I. Malyi, Z. Zhu, Y. Zhang, W. Zhang, X. Ge, Y. Zeng, X. Chen

Advanced Materials, 2021, 33, 2004998 (highlighted at Phys.org)

DOI
64
2021Defects / quantum materials

Understanding doping of quantum materials

A. Zunger, O. I. Malyi

Chemical Reviews, 2021, 121, 3031–3060 (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)

DOI
63
2021Energy materials

Direct coherent multi-ink printing of fabric supercapacitors

J. Zhao, H. Lu, Y. Zhang, S. Yu, O. I. Malyi, X. Zhao, L. Wang, H. Wang, J. Peng, X. Li, Y. Zhang, S. Chen, H. Pan, G. Xing, C. Lu, Y. Tang, X. Chen

Science Advances, 2021, 7, eabd6978 (top 1% of the academic field of Materials Science according to Web of Science in 2021–2023)

DOI
62
2020Inverse design

False metals, real insulators, and degenerate gapped metals

O. I. Malyi, A. Zunger

Applied Physics Reviews, 2020, 7, 041310 (Featured / Editor's Pick)

DOI
61
2020Energy materials

Printable ink design towards customizable miniaturized energy storage devices

J. Zhao, H. Lu, X. Zhao, O. I. Malyi, J. Peng, C. Lu, X. Li, Y. Zhang, Z. Zeng, G. Xing, Y. Tang

ACS Materials Letters, 2020, 2, 1041–1056

DOI
60
2020Inverse design

Amorphization of Indirect Band Gap Semiconductors To Tune Their Optoelectronic Properties

O. I. Malyi, C. M. Acosta

Journal of Physical Chemistry C, 2020, 124, 14432–14438

DOI
59
2020Energy materials

Mechanically reinforced localized structure design to stabilize solid-electrolyte interface of the composited electrode of Si nanoparticles and TiO2 nanotubes

M. Ge, Y. Tang, O. I. Malyi, Y. Zhang, Z. Zhu, Z. Lv, X. Ge, H. Xia, J. Huang, Y. Lai, X. Chen

Small, 2020, 16, 2002094 (Back Journal Cover)

DOI
58
2020Defects / quantum materials

Hole antidoping of oxides

O. I. Malyi, A. Zunger

Physical Review B, 2020, 101, 235202

DOI
57
2020Materials theory

Elementary models of the “flux driven anti-ripening” during nanobelt growth

A. Gusak, Y. Huriev, O. I. Malyi*, Y. Tang*

Physical Chemistry Chemical Physics, 2020, 22, 9740–9748 (*corresponding authors)

DOI
56
2020Inverse design

Realization of predicted exotic materials: The burden of proof

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

Materials Today, 2020, 32, 35–45

DOI
55
2019Casimir-Lifshitz

Effect of excess charge carriers and fluid medium on the magnitude and sign of the Casimir-Lifshitz torque

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

Physical Review B, 2019, 100, 205403

DOI
54
2019Energy materials

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, X. Chen*

ACS Materials Letters, 2019, 1, 519–525 (*corresponding authors; Journal Cover)

DOI
53
2019Inverse design

First-principles mapping of the electronic properties of two-dimensional materials for strain-tunable nanoelectronics

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

ACS Applied Nano Materials, 2019, 2, 5614–5624 (*corresponding authors)

DOI
52
2019Inverse design

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

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

ACS Applied Materials & Interfaces, 2019, 11, 24876–24884

DOI
51
2019Inverse design

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

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

Matter, 2019, 1, 280–294 (highlighted by Matter, 2019, 1, 33)

DOI
50
2019Casimir-Lifshitz

Dispersion Forces Stabilize Ice Coatings at Certain Gas Hydrate Interfaces That Prevent Water Wetting

M. Boström, R. W. Corkery, E. R. A. Lima, O. I. Malyi, S. Y. Buhmann, C. Persson, I. Brevik, D. F. Parsons, J. Fiedler

ACS Earth and Space Chemistry, 2019, 3, 1014–1022

DOI
49
2019Defects / quantum materials

Noble gas as a functional dopant in ZnO

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

npj Computational Materials, 2019, 5, 38

DOI
48
2018Surfaces / interfaces

Suppression of surfaces states at cubic perovskite (001) surfaces by CO2 adsorption

K. V. Sopiha, O. I. Malyi*, C. Persson, P. Wu*

Physical Chemistry Chemical Physics, 2018, 20, 18828–18836 (*corresponding authors)

DOI
47
2018Energy materials

Identifying the origin and contribution of surface storage in TiO2(B) nanotube electrode by in situ dynamic valence state monitoring

Y. Tang, Y. Zhang, O. I. Malyi, N. Bucher, H. Xia, S. Xi, Z. Zhu, Z. Lv, W. Li, J. Wei, M. Srinivasan, A. Borgna, M. Antonietti, Y. Du, X. Chen

Advanced Materials, 2018, 30, 1802200 (leading theory author)

DOI
46
2018Casimir-Lifshitz

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*, C. Persson*

Physical Review Letters, 2018, 120, 131601 (*corresponding authors)

DOI
45
2018Casimir-Lifshitz

Fluid-sensitive nanoscale switching with quantum levitation controlled by the α-Sn/β-Sn phase transition

M. Boström*, M. Dou*, O. I. Malyi*, P. Parashar*, D. F. Parsons*, I. Brevik*, C. Persson*

Physical Review B, 2018, 97, 125421 (*corresponding authors)

DOI
44
2018Inverse design

Tailoring electronic properties of multilayer phosphorene by siliconization

O. I. Malyi†, K. V. Sopiha†, I. Radchenko, P. Wu, C. Persson

Physical Chemistry Chemical Physics, 2018, 20, 2075–2083 (†equal contribution)

DOI
43
2017Energy materials

Reducing the Charge Carrier Transport Barrier in Functionally Layer-Graded Electrodes

Y. Zhang, O. I. Malyi, Y. Tang, J. Wei, Z. Zhu, H. Xia, W. Li, J. Guo, X. Zhou, Z. Chen, C. Persson, X. Chen

Angewandte Chemie International Edition, 2017, 56, 14847–14852 (leading theory author; hot paper selected by the editors)

DOI
42
2017Surfaces / interfaces

Band gap modulation of SrTiO3 upon CO2 adsorption

K. V. Sopiha, O. I. Malyi, C. Persson, P. Wu

Physical Chemistry Chemical Physics, 2017, 19, 16629–16637

DOI
41
2017Energy materials

Water-soluble sericin protein enabling stable solid-electrolyte interphase for fast charging high voltage battery electrode

Y. Tang, J. Deng, W. Li, O. I. Malyi, Y. Zhang, X. Zhou, S. Pan, J. Wei, Y. Cai, Z. Chen, X. Chen

Advanced Materials, 2017, 29, 1701828 (leading theory author; highly cited, top 1% of the academic field of Chemistry according to Web of Science in 2017–2018)

DOI
40
2017Casimir-Lifshitz

Lifshitz interaction can promote ice growth at water-silica interfaces

M. Boström, O. I. Malyi, P. Parashar, K. V. Shajesh, P. Thiyam, K. A. Milton, C. Persson, D. F. Parsons, I. Brevik

Physical Review B, 2017, 95, 155422

DOI
39
2017Inverse design

Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures

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

Nanoscale, 2017, 9, 2428–2435

DOI
38
2016Casimir-Lifshitz

The influence of Lifshitz forces and gas on premelting of ice within porous materials

M. Boström*, O. I. Malyi*, P. Thiyam*, K. Berland, I. H. Brevik, C. Persson, D. F. Parsons

Europhysics Letters, 2016, 115, 13001 (*corresponding authors)

DOI
37
2016Casimir-Lifshitz

Effects of van der Waals forces and salt ions on the growth of water films on ice and the detachment of CO2 bubbles

P. Thiyam, E. R. A. Lima, O. I. Malyi, D. F. Parsons, S. Y. Buhmann, C. Persson, M. Boström

Europhysics Letters, 2016, 113, 43002

DOI
36
2016Energy materials

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, Z. Niu, H. T. Tan, C. Persson, X. Chen, Z. Chen, Q. Yan

Nano Energy, 2016, 22, 583–593 (†equal contribution; leading theory author)

DOI
35
2016Surfaces / interfaces

Volume dependence of the dielectric properties of amorphous SiO2

O. I. Malyi, M. Boström, V. V. Kulish, P. Thiyam, D. F. Parsons, C. Persson

Physical Chemistry Chemical Physics, 2016, 18, 7483–7489

DOI
34
2015Energy materials

Comparison of alpha- and beta- tin for lithium, sodium, and magnesium storage: an ab initio study including phonon contributions

F. Legrain, O. I. Malyi, C. Persson, S. Manzhos

Journal of Chemical Physics, 2015, 143, 204701 (highly cited, top 1% of the academic field of Engineering according to Web of Science (January/March 2017))

DOI
33
2015Casimir-Lifshitz

Anisotropic contribution to the van der Waals and the Casimir-Polder energies for CO2 and CH4 molecules near surfaces and thin films

P. Thiyam*, P. Parashar*, K. V. Shajesh*, C. Persson, M. Schaden, I. Brevik, D. F. Parsons, K. A. Milton, O. I. Malyi*, M. Boström*

Physical Review A, 2015, 92, 052704 (*corresponding authors)

DOI
32
2015Surfaces / interfaces

A first principles study of CO2 adsorption on α-SiO2(001) surfaces

O. I. Malyi, P. Thiyam, M. Boström, C. Persson

Physical Chemistry Chemical Physics, 2015, 17, 20125–20133

DOI
31
2015Surfaces / interfaces

Effective Lennard-Jones parameters for CO2-CO2 dispersion interactions in water and near amorphous silica-water interfaces

P. Thiyam, O. I. Malyi, C. Persson, S. Y. Buhmann, D. F. Parsons, M. Boström

Progress in Electromagnetics Research Symposium Proceedings, 2015, 1289 (Best student paper award to P. Thiyam at PIERS 2015)

30
2014Energy materials

Comparative AB Initio Study of Lithium Storage in Amorphous and Crystalline TiO2

F. Legrain, O. I. Malyi, S. Manzhos

Proceedings of the 14th Asian Conference on Solid State Ionics (ACSSI 2014), 2014, 85–92

DOI
29
2015Energy materials

Phosphorene as an anode material for Na-ion batteries: a first-principles study

V. V. Kulish, O. I. Malyi, C. Persson, P. Wu

Physical Chemistry Chemical Physics, 2015, 17, 13921–13928 (highly cited, top 1% of the academic field of Chemistry according to Web of Science in 2016–2023)

DOI
28
2015Surfaces / interfaces

A computational study of Na behavior on graphene

O. I. Malyi, K. Sopiha, V. V. Kulish, T. L. Tan, S. Manzhos, C. Persson

Applied Surface Science, 2015, 333, 235–243

DOI
27
2015Surfaces / interfaces

Increased porosity turns desorption to adsorption for gas bubbles near water-SiO2 interface

M. Boström, M. Dou, P. Thiyam, D. F. Parsons, O. I. Malyi, C. Persson

Physical Review B, 2015, 91, 075403

DOI
26
2015Energy materials

Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study

F. Legrain, O. I. Malyi, S. Manzhos

Journal of Power Sources, 2015, 278, 197–202

DOI
25
2015Inverse design

Adsorption of metal adatoms on single-layer phosphorene

V. V. Kulish, O. I. Malyi, C. Persson, P. Wu

Physical Chemistry Chemical Physics, 2015, 17, 992–1000 (KTH top-ten research impact list for 2015; top 1% of the academic field of Chemistry according to Web of Science in 2016–2023)

DOI
24
2014Energy materials

A Comparative Computational Study of Li, Na, and Mg Insertion in α-Sn

F. Legrain, O. I. Malyi, S. Manzhos*

MRS Proceedings, 2014, 1678, mrss14-1678-n09-06 (*corresponding author)

DOI
23
2014Surfaces / interfaces

In search of new reconstructions of (001) α-quartz surface: a first principles study

O. I. Malyi, V. V. Kulish, C. Persson

RSC Advances, 2014, 4, 55599–55603

DOI
22
2014Energy materials

A comparative computational study of the diffusion of Na and Li atoms in Sn(111) nanosheets

T. L. Tan, O. I. Malyi, S. Manzhos

Solid State Ionics, 2014, 268, 273–276

DOI
21
2014Energy materials

Comparative computational study of the energetics of Li, Na, and Mg storage in amorphous and crystalline silicon

F. Legrain, O. I. Malyi, S. Manzhos

Computational Materials Science, 2014, 94, 214–217

DOI
20
2014Energy materials

Controlling Na diffusion by rational design of Si-based layered architectures

V. V. Kulish*, O. I. Malyi, M.-F. Ng, Z. Chen, S. Manzhos*, P. Wu*

Physical Chemistry Chemical Physics, 2014, 16, 4260–4267 (*corresponding authors)

DOI
19
2013Energy materials

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

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

Nano Energy, 2013, 2, 1149–1157

DOI
18
2013Energy materials

Understanding the role of nanostructures for efficient hydrogen generation on immobilized photocatalysts

Z. Jiang, Y. Tang, Q. Tay, Y. Zhang, O. I. Malyi, D. Wang, J. Deng, Y. Lai, H. Zhou, X. Chen, Z. Dong, Z. Chen

Advanced Energy Materials, 2013, 3, 1368–1380

DOI
17
2013Energy materials

Comparative computational study of the diffusion of Li, Na, and Mg in silicon including the effect of vibrations

F. Legrain, O. I. Malyi, S. Manzhos

Solid State Ionics, 2013, 253, 157–163

DOI
16
2013Energy materials

Improved binding and stability in Si/CNT hybrid nanostructures via interfacial functionalization: a first-principles study

V. V. Kulish, M.-F. Ng*, O. I. Malyi, P. Wu, Z. Chen*

RSC Advances, 2013, 3, 8446–8453 (*corresponding authors)

DOI
15
2013Energy materials

Computational study of Mg insertion into amorphous silicon: advantageous energetics over crystalline silicon for Mg storage

F. Legrain, O. I. Malyi, T. L. Tan, S. Manzhos

MRS Proceedings, 2013, 1540, mrss13-1540-e03-06

DOI
14
2013Energy materials

Role of inter-dopant interactions on the diffusion of Li and Na atoms in bulk Si anodes

T. L. Tan, O. I. Malyi, F. Legrain, S. Manzhos

MRS Proceedings, 2013, 1541, mrss13-1541-f06-13

DOI
13
2013Energy materials

In search of high performance anode materials for Mg batteries: computational studies of Mg in Ge, Si, and Sn

O. I. Malyi, T. L. Tan, S. Manzhos

Journal of Power Sources, 2013, 233, 341–345

DOI
12
2013Energy materials

Enhanced Li adsorption and diffusion in single-walled silicon nanotubes: an ab initio study

V. V. Kulish, M. F. Ng, O. I. Malyi, P. Wu, Z. Chen

ChemPhysChem, 2013, 14, 1161–1167

DOI
11
2013Surfaces / interfaces

A computational study of the effect of alloying additions on the stability of Ni/c-ZrO2 interfaces

O. I. Malyi, V. V. Kulish, K. Bai, P. Wu, Z. Chen

Surface Science, 2013, 611, 5–9

DOI
10
2013Energy materials

Enhanced Li adsorption and diffusion in silicon nanosheets based on first principles calculations

V. V. Kulish, O. I. Malyi, M.-F. Ng*, P. Wu, Z. Chen*

RSC Advances, 2013, 3, 4231–4236 (*corresponding authors)

DOI
9
2013Energy materials

A comparative computational study of structures, diffusion, and dopant interactions between Li and Na insertion into Si

O. I. Malyi, T. L. Tan, S. Manzhos

Applied Physics Express, 2013, 6, 027301

DOI
8
2013Surfaces / interfaces

Density functional theory study of the effects of alloying additions on sulfur adsorption on nickel surfaces

O. I. Malyi, Z. Chen, V. V. Kulish, K. Bai, P. Wu

Applied Surface Science, 2013, 264, 320–328

DOI
7
2012Surfaces / interfaces

Density functional theory study of sulfur tolerance of copper: new copper-sulfur phase diagram

O. I. Malyi, K. Bai, V. V. Kulish, P. Wu, Z. Chen

Chemical Physics Letters, 2012, 533, 20–24

DOI
6
2012Defects / quantum materials

Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide

O. I. Malyi, P. Wu, V. V. Kulish, K. Bai, Z. Chen

Solid State Ionics, 2012, 212, 117–122

DOI
5
2011Surfaces / interfaces

Effect of sulfur impurity on the stability of cubic zirconia and its interfaces with metals

O. I. Malyi, Z. Chen*, G. G. Shu, P. Wu*

Journal of Materials Chemistry, 2011, 21, 12363–12368 (*corresponding authors)

DOI
4
2009Materials theory

Fabrication of nonequilibrium states of alloys under action of pulse loadings

A. A. Koval'chuk, A. M. Gusak, N. V. Tyutyunnyk, A. I. Malyi

Metallofizika i Noveishie Tekhnologii, 2009, 31(2), 209–221 (Russian language)

3
2009Materials theory

Models for the description of alloy formation with nonequilibrium composition in the diffusion contact region between two components under pulse loading

A. O. Kovalchuk, D. S. Gertsriken, A. M. Gusak, V. F. Mazanko, N. V. Tyutyunnyk, O. I. Malyi

Ukrainian Journal of Physics, 2009, 54(3), 280–287

2
2008Materials theory

Ballistic jumps under impact loading

O. I. Malyi, A. O. Kovalchuk

Bulletin of Cherkasy National University, 2008, 141, 73–78 (Ukrainian language)

1
2007Materials theory

Problems for computer workshop on solid state physics

V. Kulish†, O. Malyi†

Bulletin of Cherkasy National University, 2007, 117, 125 (Ukrainian language) (†equal/corresponding authors)

Books

Books and edited volumes

Book and editorial outputs are separated from the numbered journal and conference-paper archive.

B1
2024Book chapter

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3

J. L. Du, O. I. Malyi, S.-L. Shang, Y. Wang, X.-G. Zhao, F. Liu, A. Zunger, Z.-K. Liu

Zentropy: Theory and Fundamentals, 2024, pp. 665–724 (book chapter)

B2
2020Edited volume

Next-generation Electrochemical Energy Storage Devices

Y. Tang, O. Malyi, W. Sun, J. Zhao, eds.

Lausanne: Frontiers Media SA, 2020 (book for a special issue in Frontiers in Chemistry; editorial contribution)

DOI

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