116
Copolymerized Flame-Retardant Plastic-Crystal Electrolyte for Solid-State Lithium-Ion Batteries
submitted (*corresponding authors)
Publication record
* corresponding author · † equal contribution
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115
Anion-Regulated Ionic Liquid Gel Electrolyte with Enhanced Li⁺ Transport for High-Performance Lithium Metal Batteries
submitted (*corresponding authors)
114
Hydrogen-Bond-Initiated Dual Na+/Halide Coordination-Regulated Carbonization Enabling Advanced Hard Carbon Anode for Sodium-Ion Batteries
submitted
113
Mechanism-Guided Inverse Electrolyte Design for Advanced Metal-Ion Batteries
Advanced Functional Materials, 2026, doi: 10.1002/adfm.78308 (*corresponding authors)
112
Density-dependent structural role of oxygen in disordered carbon revealed by machine-learned molecular dynamics
submitted
111
Transferability of foundation MACE models to amorphous chemistry: where they work and where they fail
Journal of Non-Crystalline Solids, accepted (*corresponding author)
110
Interchain bottlenecks and helical-channel pathways as the origin of low Li⁺ conductivity in crystalline PEO
Physical Chemistry Chemical Physics, 2026 (*corresponding authors)
109
Autocatalytic Eutectic Gel Electrolyte for Quasi-Solid State Zn-Ion Cells
Advanced Materials, 2026, e74562 (*corresponding author)
108
Rational design principles for Na- and Li-ion carbon anodes from interlayer spacing control
PRX Energy, 2026, 5, 023010 (*corresponding author)
107
Lattice reconstruction strategy for fast-charging plateau-type hard carbon anodes in ultra-long-life sodium-ion batteries
Energy & Environmental Science, 2026, 19, 3640–3652 (*corresponding authors; leading theory author)
106
Polyamine-mediated proton/TFSI⁻ dual capture enables high-voltage PEO-based all-solid-state Li batteries
Advanced Materials, 2026, 38, e20538 (*corresponding authors)
105
Lewis-acid fluorides: unlocking high-performance solid-state polymer electrolytes
Science China Materials, 2026, 69, 2704–2709 (*corresponding authors)
104
Breaking diffusion limit in ester-flame-proof Na-ion electrolytes through solvent coordination chemistry
Angewandte Chemie International Edition, 2025, 64, e202512950 (*corresponding authors)
103
Pushing slope- to plateau-type behavior in hard carbon for sodium-ion batteries via local structure rearrangement
Energy & Environmental Science, 2025, 18, 4312–4323 (*corresponding authors)
102
Surface-confined disordered hydrogen bonds enable efficient lithium transport in all-solid-state PEO-based lithium battery
Angewandte Chemie International Edition, 2025, 64, e202421777 (*corresponding authors; †equal contribution; hot paper)
101
Unveiling defect physics in gapped metals: A theoretical investigation into defect formation and electronic structure interplay
Journal of Materials Informatics, 2025, 5, 19 (*corresponding author)
100
Mechanism for ice growth on the surface of a spherical water droplet
Physical Review B, 2025, 111, 075426 (*corresponding authors)
99
Impact of metal oxidation on ice growth and melting
Physical Review B, 2025, 111, 085407
98
Beyond attraction: A novel approach to repulsive Casimir-Lifshitz forces using heterogeneous off-stoichiometry in gapped metals
Physics Letters A, 2025, 531, 130162
97
Emulating “Curvature-Enhanced Adsorbate Coverage” for Superconformal and Orientated Zn Electrodeposition in Zinc-ion-Batteries
Angewandte Chemie International Edition, 2025, 64, e202414473
96
Polymorphous nature of the local structure of δ-Bi2O3
Physical Review Materials, 2024, 8, 125403
95
Casimir-Lifshitz force variations across heterogeneous gapped metal surfaces
Physical Review B, 2024, 110, 045424 (*corresponding authors)
94
Physics of band-filling correction in defect calculations of solid-state materials
RSC Advances, 2024, 14, 17675–17683 (*corresponding author)
93
Understanding of dielectric properties of cellulose
Cellulose, 2024, 31, 2783–2794 (*corresponding author)
92
Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials
Journal of Applied Physics, 2024, 135, 053901 (*corresponding author)
91
New emerging fast charging microscale electrode materials
Small, 2024, 20, 2307027 (*corresponding authors)
90
van der Waals induced ice growth on partially melted ice nuclei in mist and fog
Physical Chemistry Chemical Physics, 2023, 25, 32709–32714 (*corresponding authors)
89
Tuning the Casimir-Lifshitz force with gapped metals
Physical Review B, 2023, 108, 165306 (*corresponding authors)
88
Noble gas functional defect with unusual relaxation pattern in solids
Journal of Physical Chemistry Letters, 2023, 14, 9090–9095 (*corresponding author)
87
Understanding ice and water film formation on soil particles by combining density functional theory and Casimir-Lifshitz forces
Physical Review B, 2023, 108, 125434
86
A role for Bose-Einstein condensation in astrophysics
Substantia, 2023, 7, 35–39 (*corresponding authors)
85
First-principles investigations of 2D materials: challenges and best practices
Matter, 2023, 6, 2711–2734 (*corresponding authors)
84
Different pathways to anomalous stabilization of ice layers on methane hydrates
Physical Review E, 2023, 108, 034801
83
Optical properties and electronic structures of intrinsic gapped metals: inverse materials design principles for transparent conductors
Applied Physics Letters, 2023, 123, 061101 (*corresponding author)
82
Spontaneous off-stoichiometry as the knob to control the dielectric properties of gapped metals
Physical Chemistry Chemical Physics, 2023, 25, 20287–20294 (*corresponding author; PCCP hot paper)
81
Insulating band gaps both below and above the Néel temperature in d-electron LaTiO3, LaVO3, SrMnO3, and LaMnO3 perovskites as a symmetry-breaking event
Physical Review Materials, 2023, 7, 074406
80
Rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking
Physical Review Materials, 2023, 7, 044409
79
Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO3: the role of disproportionation
Physical Chemistry Chemical Physics, 2023, 25, 7003–7009 (*corresponding author)
78
Fermi-Level Instability as a Way to Tailor the Properties of La3Te4
Journal of Physical Chemistry Letters, 2023, 14, 1962–1967 (*corresponding author)
77
Density functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures
Physical Review B, 2022, 106, 134406
76
Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3
Materials Today Physics, 2022, 27, 100805
75
Intrinsic local symmetry-breaking in nominally cubic paraelectric BaTiO3
Physical Review B, 2022, 105, 224108
74
Amphipathic molecules endowing highly structure robust and fast kinetic vanadium-based cathode for high-performance zinc-ion batteries
Small Structures, 2022, 3, 2200016
73
Dependence of band gaps in d-electron perovskite oxides on magnetism
Physical Review B, 2022, 105, 165111
72
Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO3
Physical Review Materials, 2022, 6, 034604
71
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)
70
69
Premelting and formation of ice due to Casimir-Lifshitz interactions: Impact of improved parameterization for materials
Physical Review B, 2022, 105, 014203
68
Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites
Materials Today, 2021, 49, 107–122
67
Chemistry of oxygen ionosorption on SnO2 surfaces
ACS Applied Materials & Interfaces, 2021, 13, 33664–33676
66
Mass enhancement in 3d and s-p perovskites from symmetry breaking
Physical Review B, 2021, 103, 165110
65
Deep cycling for high-capacity Li-ion batteries
Advanced Materials, 2021, 33, 2004998 (highlighted at Phys.org)
64
Understanding doping of quantum materials
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)
63
Direct coherent multi-ink printing of fabric supercapacitors
Science Advances, 2021, 7, eabd6978 (top 1% of the academic field of Materials Science according to Web of Science in 2021–2023)
62
False metals, real insulators, and degenerate gapped metals
Applied Physics Reviews, 2020, 7, 041310 (Featured / Editor's Pick)
61
Printable ink design towards customizable miniaturized energy storage devices
ACS Materials Letters, 2020, 2, 1041–1056
60
Amorphization of Indirect Band Gap Semiconductors To Tune Their Optoelectronic Properties
Journal of Physical Chemistry C, 2020, 124, 14432–14438
59
Mechanically reinforced localized structure design to stabilize solid-electrolyte interface of the composited electrode of Si nanoparticles and TiO2 nanotubes
Small, 2020, 16, 2002094 (Back Journal Cover)
58
Hole antidoping of oxides
Physical Review B, 2020, 101, 235202
57
Elementary models of the “flux driven anti-ripening” during nanobelt growth
Physical Chemistry Chemical Physics, 2020, 22, 9740–9748 (*corresponding authors)
56
Realization of predicted exotic materials: The burden of proof
Materials Today, 2020, 32, 35–45
55
Effect of excess charge carriers and fluid medium on the magnitude and sign of the Casimir-Lifshitz torque
Physical Review B, 2019, 100, 205403
54
Correlating the Peukert’s constant with phase composition of electrode materials in fast lithiation processes
ACS Materials Letters, 2019, 1, 519–525 (*corresponding authors; Journal Cover)
53
First-principles mapping of the electronic properties of two-dimensional materials for strain-tunable nanoelectronics
ACS Applied Nano Materials, 2019, 2, 5614–5624 (*corresponding authors)
52
Energy, phonon, and dynamic stability criteria of two-dimensional materials
ACS Applied Materials & Interfaces, 2019, 11, 24876–24884
51
Spontaneous non-stoichiometry and ordering in degenerate but gapped transparent conductors
Matter, 2019, 1, 280–294 (highlighted by Matter, 2019, 1, 33)
50
Dispersion Forces Stabilize Ice Coatings at Certain Gas Hydrate Interfaces That Prevent Water Wetting
ACS Earth and Space Chemistry, 2019, 3, 1014–1022
49
Noble gas as a functional dopant in ZnO
npj Computational Materials, 2019, 5, 38
48
Suppression of surfaces states at cubic perovskite (001) surfaces by CO2 adsorption
Physical Chemistry Chemical Physics, 2018, 20, 18828–18836 (*corresponding authors)
47
Identifying the origin and contribution of surface storage in TiO2(B) nanotube electrode by in situ dynamic valence state monitoring
Advanced Materials, 2018, 30, 1802200 (leading theory author)
46
Distance-dependent sign-reversal in the Casimir-Lifshitz torque
Physical Review Letters, 2018, 120, 131601 (*corresponding authors)
45
Fluid-sensitive nanoscale switching with quantum levitation controlled by the α-Sn/β-Sn phase transition
Physical Review B, 2018, 97, 125421 (*corresponding authors)
44
Tailoring electronic properties of multilayer phosphorene by siliconization
Physical Chemistry Chemical Physics, 2018, 20, 2075–2083 (†equal contribution)
43
Reducing the Charge Carrier Transport Barrier in Functionally Layer-Graded Electrodes
Angewandte Chemie International Edition, 2017, 56, 14847–14852 (leading theory author; hot paper selected by the editors)
42
Band gap modulation of SrTiO3 upon CO2 adsorption
Physical Chemistry Chemical Physics, 2017, 19, 16629–16637
41
Water-soluble sericin protein enabling stable solid-electrolyte interphase for fast charging high voltage battery electrode
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)
40
Lifshitz interaction can promote ice growth at water-silica interfaces
Physical Review B, 2017, 95, 155422
39
Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures
Nanoscale, 2017, 9, 2428–2435
38
The influence of Lifshitz forces and gas on premelting of ice within porous materials
Europhysics Letters, 2016, 115, 13001 (*corresponding authors)
37
Effects of van der Waals forces and salt ions on the growth of water films on ice and the detachment of CO2 bubbles
Europhysics Letters, 2016, 113, 43002
36
Ambient dissolution-recrystallization towards large-scale preparation of V2O5 nanobelts for high-energy battery applications
Nano Energy, 2016, 22, 583–593 (†equal contribution; leading theory author)
35
Volume dependence of the dielectric properties of amorphous SiO2
Physical Chemistry Chemical Physics, 2016, 18, 7483–7489
34
Comparison of alpha- and beta- tin for lithium, sodium, and magnesium storage: an ab initio study including phonon contributions
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))
33
Anisotropic contribution to the van der Waals and the Casimir-Polder energies for CO2 and CH4 molecules near surfaces and thin films
Physical Review A, 2015, 92, 052704 (*corresponding authors)
32
A first principles study of CO2 adsorption on α-SiO2(001) surfaces
Physical Chemistry Chemical Physics, 2015, 17, 20125–20133
31
Effective Lennard-Jones parameters for CO2-CO2 dispersion interactions in water and near amorphous silica-water interfaces
Progress in Electromagnetics Research Symposium Proceedings, 2015, 1289 (Best student paper award to P. Thiyam at PIERS 2015)
30
Comparative AB Initio Study of Lithium Storage in Amorphous and Crystalline TiO2
Proceedings of the 14th Asian Conference on Solid State Ionics (ACSSI 2014), 2014, 85–92
29
Phosphorene as an anode material for Na-ion batteries: a first-principles study
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)
28
A computational study of Na behavior on graphene
Applied Surface Science, 2015, 333, 235–243
27
Increased porosity turns desorption to adsorption for gas bubbles near water-SiO2 interface
Physical Review B, 2015, 91, 075403
26
Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study
Journal of Power Sources, 2015, 278, 197–202
25
Adsorption of metal adatoms on single-layer phosphorene
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)
24
A Comparative Computational Study of Li, Na, and Mg Insertion in α-Sn
MRS Proceedings, 2014, 1678, mrss14-1678-n09-06 (*corresponding author)
23
In search of new reconstructions of (001) α-quartz surface: a first principles study
RSC Advances, 2014, 4, 55599–55603
22
A comparative computational study of the diffusion of Na and Li atoms in Sn(111) nanosheets
Solid State Ionics, 2014, 268, 273–276
21
Comparative computational study of the energetics of Li, Na, and Mg storage in amorphous and crystalline silicon
Computational Materials Science, 2014, 94, 214–217
20
Controlling Na diffusion by rational design of Si-based layered architectures
Physical Chemistry Chemical Physics, 2014, 16, 4260–4267 (*corresponding authors)
19
A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets
Nano Energy, 2013, 2, 1149–1157
18
Understanding the role of nanostructures for efficient hydrogen generation on immobilized photocatalysts
Advanced Energy Materials, 2013, 3, 1368–1380
17
Comparative computational study of the diffusion of Li, Na, and Mg in silicon including the effect of vibrations
Solid State Ionics, 2013, 253, 157–163
16
Improved binding and stability in Si/CNT hybrid nanostructures via interfacial functionalization: a first-principles study
RSC Advances, 2013, 3, 8446–8453 (*corresponding authors)
15
Computational study of Mg insertion into amorphous silicon: advantageous energetics over crystalline silicon for Mg storage
MRS Proceedings, 2013, 1540, mrss13-1540-e03-06
14
Role of inter-dopant interactions on the diffusion of Li and Na atoms in bulk Si anodes
MRS Proceedings, 2013, 1541, mrss13-1541-f06-13
13
In search of high performance anode materials for Mg batteries: computational studies of Mg in Ge, Si, and Sn
Journal of Power Sources, 2013, 233, 341–345
12
Enhanced Li adsorption and diffusion in single-walled silicon nanotubes: an ab initio study
ChemPhysChem, 2013, 14, 1161–1167
11
A computational study of the effect of alloying additions on the stability of Ni/c-ZrO2 interfaces
Surface Science, 2013, 611, 5–9
10
Enhanced Li adsorption and diffusion in silicon nanosheets based on first principles calculations
RSC Advances, 2013, 3, 4231–4236 (*corresponding authors)
9
A comparative computational study of structures, diffusion, and dopant interactions between Li and Na insertion into Si
Applied Physics Express, 2013, 6, 027301
8
Density functional theory study of the effects of alloying additions on sulfur adsorption on nickel surfaces
Applied Surface Science, 2013, 264, 320–328
7
Density functional theory study of sulfur tolerance of copper: new copper-sulfur phase diagram
Chemical Physics Letters, 2012, 533, 20–24
6
Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide
Solid State Ionics, 2012, 212, 117–122
5
Effect of sulfur impurity on the stability of cubic zirconia and its interfaces with metals
Journal of Materials Chemistry, 2011, 21, 12363–12368 (*corresponding authors)
4
Fabrication of nonequilibrium states of alloys under action of pulse loadings
Metallofizika i Noveishie Tekhnologii, 2009, 31(2), 209–221 (Russian language)
3
Models for the description of alloy formation with nonequilibrium composition in the diffusion contact region between two components under pulse loading
Ukrainian Journal of Physics, 2009, 54(3), 280–287
2
Ballistic jumps under impact loading
Bulletin of Cherkasy National University, 2008, 141, 73–78 (Ukrainian language)
1
Problems for computer workshop on solid state physics
Bulletin of Cherkasy National University, 2007, 117, 125 (Ukrainian language) (*corresponding authors; †equal contribution)
Books
Books and edited volumes
Book and editorial outputs are separated from the numbered journal and conference-paper archive.
B1
Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3
Zentropy: Theory and Fundamentals, 2024, pp. 665–724 (book chapter)
B2
Next-generation Electrochemical Energy Storage Devices
Lausanne: Frontiers Media SA, 2020 (book for a special issue in Frontiers in Chemistry; editorial contribution)
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