Complete publication archive

114

SubmittedEnergy 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

SubmittedEnergy materials

Electrolyte design for metal-ion batteries: from descriptors to target performance

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

submitted (*corresponding authors)

112

SubmittedEnergy materials

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

O. I. Malyi*

submitted

111

SubmittedMaterials theory

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

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

submitted (*corresponding author)

110

SubmittedEnergy materials

Interchain bottlenecks and рelical-сhannel pathways as the origin of low Li⁺ сonductivity in сrystalline PEO

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

submitted (*corresponding authors)

109

SubmittedEnergy 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

submitted

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 (*corresponding author)

DOI

107

2026Energy materials

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, Y. Tang*

Energy & Environmental Science, 2026 (*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, 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, 2025, 64, e202512950 (*corresponding author)

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 (*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, Z. Bai, S. Chen, H. Shao, X. Chen, Y. Tang, X. Bao

Angewandte Chemie, 2025, 64, e202421777 (†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, T. Jayasekera, I. Brevik, C. Persson, O. I. Malyi, M. Boström

Physical Review B, 2025, 111, 075426

DOI

99

2025Casimir-Lifshitz

Impact of metal oxidation on growth and melting of ice

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 controllable 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 (*corresponding author)

DOI

93

2024Materials theory

Understanding of dielectric properties of cellulose

A. Yadav, M. Boström, O. I. Malyi*

Cellulose, 2024, 31, 2783 (*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, 2307027. 2023

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 (*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 (*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 (*corresponding authors)

DOI

84

2023Casimir-Lifshitz

Different pathways to anomalous stabilization of ice layers on methane hydrates

Y. Li, O. I. Malyi, I. Brevik, 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 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 (*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

The 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: role of disproportionation

M. Wlazło, O. I. Malyi*

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

DOI

78

2023Inverse design

Fermi level instability as a way to tailor properties of La3Te4

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

Journal of Physical Chemistry Letters, 2023, 14, 1962 (*corresponding author) 2022

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. Dua, 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. 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, 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 of 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 2021

DOI

68

2021Defects / quantum materials

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

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

Materials Today, 2021, 49, 107

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

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 (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) 2020

DOI

62

2020Inverse design

False metals, real insulators, and degenerate gapped metals

O. I. Malyi, A. Zunger

Applied Physics Reviews, 2020, 7, 041310, highlighted as 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

DOI

60

2020Inverse design

Amorphization of indirect bandgap semiconductors to tune their optoelectronic properties

O. I. Malyi, C. M. Acosta

Journal of Physical Chemistry C, 2020, 124, 14432

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, Highlighted as 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 (*corresponding authors), Highlighted as 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 (*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

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 which prevent water wetting

M. Boström, R. Corkery, E. R. A. Lima, O. I. Malyi, S. Y. Buhmann, C. Persson, D. F. Parsons, I. Brevik, 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 surfaces by CO2 adsorption

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

Physical Chemistry Chemical Physics, 2018, 20, 18828 (*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, and 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. Sopiha†, I. Radchenko, P. Wu, C. Persson

Physical Chemistry Chemical Physics, 2018, 20, 2075 (†the authors contributed equally)

DOI

43

2017Energy materials

Reducing the charge carrier transport barrier in functionally layer-graded electrode

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 (leading theory author) (hot paper as chosen 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

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 during 2017-2018 according to Web of Science)

DOI

40

2017Casimir-Lifshitz

Lifshitz free energy 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

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, and 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, C. Persson, X. Chen, Z. Chen, Q. Yan

Nano Energy, 2016, 22, 583 (†the authors contributed equally, 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

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 at α-SiO2(001) surfaces

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

Physical Chemistry Chemical Physics, 2015, 17, 20125

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

In Proceedings of the 14th Asian Conference on Solid State Ionics (ACSSI 2014), Eds. S. Adams and J. Kawamura, Research Publishing, Singapore, 2015, p. 85, doi: 10.3850/978-981-09-1137-9054

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 (highly cited, top 1% of the academic field of Chemistry during 2016-2023 according to Web of Science)

DOI

28

2015Surfaces / interfaces

A computational study of Na behavior at the graphene surface

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

Applied Surface Science, 2015, 333, 235

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. Parson, O. I. Malyi, C. Persson

Physical Review B, 2015, 91, 075403

DOI

26

2015Energy materials

Insertion energetics of Li, Na, and Mg in crystalline and amorphous TiO2: a comparative first-principles study

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

Journal of Power Sources, 2015, 278, 197

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 (highlighted in KTH-forskningen som fick störst genomslag (tio-topp-listan över 2015) at Royal Institute of Technology (Sweden), top 1% of the academic field of Chemistry during 2016-2023 according to Web of Science)

DOI

24

2014Energy materials

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

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

Materials Research Society Symposium – Proceedings, 2014, doi: 10.1557/opl.2014.849

DOI

23

2014Surfaces / interfaces

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

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

RSC Advances, 2014, 4, 55599

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

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

DOI

20

2014Energy materials

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

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

Physical Chemistry Chemical Physics, 16, 2014, 4260

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

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

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

DOI

16

2013Energy materials

Improved binding and stability in Si/CNT nanostructures via interfacial functionalization for its application as Li-ion battery anodes

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

RSC Advances, 2013, 3, 8446

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

Materials Research Society Symposium – Proceedings, 2013, 1540, doi: 10.1557/opl.2013.1036

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

Materials Research Society Symposium – Proceedings, 2013, 1541, doi: 10.1557/opl.2013.756

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

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

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

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

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

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

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

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

DOI

4

2009Materials theory

Fabrication of nonequilibrium states of alloys under action of pulse loadings

A. O. Kovalchuk, A. M. Gusak, N. V. Tyutyunnyk, A. I. Malyi

Metallofizika i Noveishie Tekhnologii, 2009, 31, 209 (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. Maliy

Ukrainian Journal of Physics, 2009, 54, 280

2

2008Materials theory

Ballistic jumps under pulse loading

O. Malyi, A. Kovalchuk

Bulletin of Cherkasy National University, 2008, 141, 73 (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)

B1

2024Book chapter

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

J. Dua, 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