Citations
How to cite
Important
If you find qvasp code useful in your work, you should cite our papers and the appropriate references therein
Wencai Yi∗, Gang Tang∗, Xin Chen, Bingchao Yang, Xiaobing Liu*. qvasp: A flexible toolkit for VASP users in materials simulations. Computer Physics Communications, 2020, 257: 107535. https://doi.org/10.1016/j.cpc.2020.107535
and state in your manuscript/paper that you have used the qvasp program. An appropriate way of acknowledging the use of qvasp in your publications would be, for instance, adding a sentence like
“We used the qvasp code for post-processing the raw data of VASP calculated data.” or “The electronic band calculations were performed with density functional theory (DFT) by combining the Vienna ab initio Simulation package (VASP) with post-processing qvasp package.”
@article{qvasp,
title = {qvasp: qvasp: A flexible toolkit for VASP users in materials simulations},
journal = {Computer Physics Communications},
volume = {257},
pages = {107535},
year = {2020},
doi = {https://doi.org/10.1016/j.cpc.2020.107535},
author = {Wencai Yi, Gang Tang, Xin Chen, Bingchao Yang, Xiaobing Liu},
}
Cited publications
The qvasp program has been cited by more than 150 times (google scholar) since 2020. Many thanks to the authors! Some of them are listed below.
2025
[140] D.C. Liang, Q.P. Chen, R.C. Zhang, Q. Xie, M.Y. Zhu, G.B. Liu, Y.T. Wang, Y. Song, Z.J. Zhang, F. Xie, J.C. Liu, Z.C. Xie, X. Yang, N. Tsubaki, Investigating the role of sodium persulfate as a hydroxyl radical initiator in Catalyzing zeolite synthesis from fly ash, Chemical Engineering Journal, 507, 160714. https://doi.org/10.1016/j.cej.2025.160714
[139] C.X. Tang, T.F. Bao, S.M. Li, X.J. Li, H. Rao, P. She, J.S. Qin, Rapid Charge Transfer Endowed by Hollow-structured Z-Scheme Heterojunction for Coupling Benzylamine Oxidation With CO2 Reduction, Advanced Functional Materials, 35(7) . https://doi.org/10.1002/adfm.202415280
[138] K.A. Asnafarsin, S. Vijayakumar, DFT Inquest on a 3d Transition Metal-Adsorbed Porphyrin Sheet for Spintronic and Optoelectronic Applications, ACS Applied Electronic Materials, 7(8), 3201-3218. https://doi.org/10.1021/acsaelm.4c02068
[137] Z.Z. Bai, Z. Zhi, X.Z. Jiang, K.H. Luo, Rational Design of Dual-Atom Catalysts for Electrochemical CO2 Reduction to C1 and C2 Products with High Activity and Selectivity: A Density Functional Theory Study. Industrial & Engineering Chemistry Research, 64(8), 4378-4387. https://doi.org/10.1021/acs.iecr.4c04831
[136] F.M. Lang, X. Wen, J.B. Liu, Y.N. Huang, L.L. Zhang, H.M. Lu, K.Y. Jiang, B.H. Zhang, First-Principles Study on the Electronic Structure and Optical Properties of BiOIO3 Doped with As, Se, and Te, Coatings, 15(1), 111. https://doi.org/10.3390/coatings15010111
[135] X.P. Wei, J.L. Meng, H.K. Sun, Y.L. Zhang, X. Tao, Adsorption of monolayer penta-CdSe2 by atoms: A first-principles study, Journal of Physics and Chemistry of Solids, 206, 112871. https://doi.org/10.1016/j.jpcs.2025.112871
[134] H. Liu, J.W. Zhao, T.C. Guo, R.F. Sun, X. Lu, Nanolayered Bismuth Oxyselenide for Field-Effect Transistors and Photodetectors, Acs Applied Nano Materials, 8(8), 4100-4108. https://doi.org/10.1021/acsanm.4c07065
[133] Y.J. Lv, W.Q. Sun, Q.M. Luo, J.P. Gao, G.S. Gu, F. Ma, Fast screening of high anti-corrosion Ta ternary alloys by machine learning and electron-level descriptors, Materials Chemistry and Physics, 339, 130820. https://doi.org/10.1016/j.matchemphys.2025.130820
[132] Y.Z. Mao, T.Y. Wang, F.S. Yin, C.W. Sun, In situ formation of Li3N interlayer enhancing interfacial stability of solid-state lithium batteries, Journal of Colloid and Interface Science, 685, 595-603 . https://doi.org/10.1016/j.jcis.2025.01.151
[131] B.S. Paul, R. Babarao, S. Kanungo, An ab-initio theoretical investigation on Janus WSeTe for environmental pollutant gas sensing -the effect of Chalcogen vacancies on molecular adsorption and transduction, Surfaces and Interfaces, 66, 106573. https://doi.org/10.1016/j.surfin.2025.106573
[130] X.F. Qi, E.L. Li, Y. Shen, K. Qin, X.Y. Zhao, D.M. Ma, Z. Cui, GaN/HfGe2N4 heterojunction with promising project for photocatalyst and photodetector applications, Surfaces and Interfaces, 58, 105783. https://doi.org/10.1016/j.surfin.2025.105783
[129] X.F. Qi, E.L. Li, Y. Shen, K. Qin, X.Y. Zhao, D.M. Ma, Z. Cui, Study on the photoelectric properties of series heterojunctions based on g-GaN, Chinese Journal of Physics, 95, 890-901. https://doi.org/10.1016/j.cjph.2025.03.031
[128] S.P. Sun, X.L. Li, Y.H. Sun, N. Wang, B.Y. Huang, X.G. Li, Fabrication of TeNT/TeO2 2heterojunction based sensor for ultrasensitive detection of NO2, Journal of Hazardous Materials, 487, 137229. https://doi.org/10.1016/j.jhazmat.2025.137229
[127] S.P. Sun, X.L. Li, N. Wang, B.Y. Huang, X.G. Li, A sensitive ppb-level NO2 sensor based on SnO2 decorated Te nanotubes, Sensors and Actuators B-Chemical, 428, 137238 . https://doi.org/10.1016/j.snb.2025.137238
[126] Y.H. Sun, J.W. Cui, S.H. Fu, S.P. Sun, K.H. Qian, Z.X. Luo, D.Y. Han, Rare Earth-Driven Photogenerated Charge Separation in SnO2@Y2O3 Heterojunctions for Enhanced H2S Sensing at Room Temperature, Acs Applied Materials & Interfaces, 17(10), 15948-15958 . https://doi.org/10.1021/acsami.4c19811
[125] Z.Z. Bai, X.Z. Jiang, K.H. Luo, Enhanced CO2 electrochemical reduction on single-atom catalysts with optimized environmental, central and axial chemical ambient, Journal of Colloid and Interface Science, 686, 1188-1199. https://doi.org/10.1016/j.jcis.2025.02.015
[124] Y.L. Tian, Q.Q. Xiao, Q. Xie, Y. Zhu, J.F. Ye, S.S. Lu, The electronic structure, optical and magnetic properties of Cu, Fe, Mn, Ni, and V Doped Bi2WO6 in the visible light region, Physica Scripta, 100(4), 045918. https://doi.org/10.1088/1402-4896/ad9fb3
[123] A. Vaidyanathan, H. Dua, , U. Sarkar, N. Seriani, B. Chakraborty, Exploring the potential of 2D beryllonitrene as a lithium-ion battery anode: a theoretical study, Physical Chemistry Chemical Physics, 27(14), 6924-6937. https://doi.org/10.1039/d4cp04634j
[122] A. Vaidyanathan, V. Wagh, B. Chakraborty, A strain-engineering approach to enhance hydrogen storage in 2D holey graphyne, International Journal of Hydrogen Energy, 125, 266-276. https://doi.org/10.1016/j.ijhydene.2025.04.010
[121] R.C. Wang, W. Ma, Q. Feng, Y.Q. Yuan, C. Geng, S. Xu, Toward Ultra-stable Barrier-free Quantum Dots-Color Conversion Film via Zinc Phenylbutyrate Modification, Acs Applied Materials & Interfaces, 17(12), 18790-18799. https://doi.org/10.1021/acsami.5c01384
[120] Y.Y. Wang, H.P. Zhang, S. Liu, H.M. Zhang, P. Wang, W.C. Yi, Z. Yao, N. Li, X.B. Liu, B.B. Liu, Achieving high-energy-density crown-like polymeric nitrogen cr-N via chelate CeN8 Science China-Chemistry, 68(6), 2433-2440. https://doi.org/10.1007/s11426-024-2357-5
[119] J.P. Xi, S.C. Liu, L.J. Deng, Y.G. Yue, Q.D. Li, Effects of vacancy defects on the electronic structure and optical properties of ZnSe and ZnSe:Cr, Applied Optics, 64(10), 2623-2631. https://doi.org/10.1364/ao.551343
[118] Z.X. Wang, J. Zhang, H.Y. Du, Achieving the Sensing Property of Hg0 Molecules on Black Phosphorene Nanosheets Using Anisotropy as a Response Signal, ACS Applied Nano Materials, 8(16), 8417-8423. https://doi.org/10.1021/acsanm.5c01065
[117] A.H. Xu, S.P. Sun, X.L. Li, N. Wang, X.Y. Wang, H.J. Tao, Y.T. Ma, Z. Zhang, B.Y. Huang, X.G. Li, Ultrasensitive ammonia sensor with excellent humidity resistance based on PANI/SnS2 heterojunction, Journal of Hazardous Materials, 487, 137181. https://doi.org/10.1016/j.jhazmat.2025.137181
[116] W.C. Yi, Y.Q. Zhang, G.H. Zhang, X.B. Liu,. CuN10: a high-energy-density pentazolate with an antiferromagnetic state, Physical Chemistry Chemical Physics, 27(11), 5902-5908. https://doi.org/10.1039/d5cp00456j
[115] J. Zhao, H.L. Zhang, X.Q. Lu, Z.Y. Wang, Theoretical calculations of CO2 capture and separation by functional groups modified 2D covalent organic framework, Chinese Journal of Inorganic Chemistry, 41(2) . https://doi.org/10.11862/cjic.20240213
[114] Z.H. Zhuang, Z.B. Li, X. Long, Y. Feng, R.C. Wang, X. Peng, Z.Y. Cai, Enhancing the mechanical and tribological properties of Mo-Cu composites via three-dimensional hierarchical micro/nano heterostructures induced by Al doping, Journal of Alloys and Compounds, 1021, 179632 . https://doi.org/10.1016/j.jallcom.2025.179632
2024
[113] H.A. Alburaih, S. Nazir, N.A. Noor, A. Laref, M.M.H.E. Saad, Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations, Rsc Advances, 14(3), 1822-1832. https://doi.org/10.1039/d3ra07603b
[112] Z.Z. Bai, X.Z. Jiang, K.H. Luo, Effects of Electric Field on Chemical Looping Combustion: A DFT Study of CO Oxidation on CuO (111) Surface, Acs Omega, 9(19), 21082-21088. https://doi.org/10.1021/acsomega.4c00743
[111] M. Gao, W.L. Xiao, L.W. Miao, H. Kong, Z.Q. Yang, W.C. Liang, T.Q. Ao, W.Q. Chen, Work-function-prompted interfacial charge kinetics in hierarchical heterojunction flexible electrode for efficient capacitive deionization, Separation and Purification Technology, 347, 127563. https://doi.org/10.1016/j.seppur.2024.127563
[110] H.Q. Guo, J.W. Zhao, Y. Chen, X.Y. Lu, Y. Yang, C.R. Ding, L.Z. Wu, L. Tan, J.L. Long, G.H. Yang, Y. Tang, N. Tsubaki, X.L. Gu, Mechanistic Insights into Hydrodeoxygenation of Lignin Derivatives over Ni Single Atoms Supported on Mo2C Acs Catalysis, 14(2), 703-717. https://doi.org/10.1021/acscatal.3c04555
[109] H. Heryanto, A. Ardiansyah, R. Rahmat, D. Tahir, Science Mapping Analysis of Density Functional Theory (DFT) for Material Design: A Review, Jom, 76(8), 4629-4642. https://doi.org/10.1007/s11837-024-06644-w
[108] B.Y. Hou, M.J. Lin, Y.H. Wei, X.Y. Lu, S.D. Mi, C. Bao, First-Principles Study on Exsolution of Ni and Ni-M (M = Fe, Co, Cr, Cu) Alloy Nanoparticles in the SrTiO3 Model as the Perovskite Cathode of Solid Oxide Electrolysis Cells, Journal of Physical Chemistry C, 128(7), 2867-2875. https://doi.org/10.1021/acs.jpcc.3c07287
[107] H.H. Jiao, Y.J. Gao, J.N. Guo, H.Y. Zhang, M.X. Wu, Design tungsten oxides hole transport layers (HTLs) to modify the back interface in all-inorganic carbon-based CsPbBr3 solar cells, Colloids and Surfaces a-Physicochemical and Engineering Aspects, 694, 134162. https://doi.org/10.1016/j.colsurfa.2024.134162
[106] B.W. Li, H.R. Shi, Z.Y. Ni, H.F. Zheng, K.H. Chen, Y.T. Yan, H.M. Qi, X. Yu, X.F. Wang, L.M. Fan, Theoretical investigation on enhanced HER electrocatalytic activities of SiC monolayers through nonmetal doping and strain engineering, Crystengcomm, 26(35), 4826-4832. https://doi.org/10.1039/d4ce00633j
[105] D.X. Li, C. Liu, D.L. Huang, L. Wu, C.H. Li, W. Guo, Optimizing the d-band center of sub-nanometer Pd-Pt alloy clusters for improved photocatalytic dehalogenation of polyhalogenated biphenyls, Separation and Purification Technology, 342, 126887. https://doi.org/10.1016/j.seppur.2024.126887
[104] K.C. Li, P.J. Hao, Q. Zhang, Y.Z. Wang, J.B. Zhang, S. Dmytro, Y. Zhou, High-entropy MXene Ti3(B0.25C0.25N0.25O0.25)2O2 as anode materials for lithium-ion batteries: Insight from first principles, Materials Today Communications, 38, 108255. https://doi.org/10.1016/j.mtcomm.2024.108255
[103] K.C. Li, J.J. Zeng, Y.Z. Wang, J.B. Zhang, Y. Zhou, A first-principles study of the lithium storage properties of transition metal doped TM-Ti2 CO2 (TM=Sc, V, Cr, Mn, Fe, Co, Ni and Cu), Materials Today Communications, 40, 109718. https://doi.org/10.1016/j.mtcomm.2024.109718
[102] X.J. Li, L.Y. Jiang, Y.L. Zhou, Q. Yu, Electrochemical CO2 Reduction on Cu-Based Monatomic Alloys: A DFT Study, Langmuir, 40(30), 15580-15587. https://doi.org/10.1021/acs.langmuir.4c01246
[101] X.L. Li, S.P. Sun, N. Wang, B.Y. Huang, X.G. Li, SnTe/SnSe Heterojunction Based Ammonia Sensors with Excellent Withstand to Ambient Humidities, Small, 20(23) . https://doi.org/10.1002/smll.202309831
[100] Y.Q. Li, Y.H. Li, Q. Zhang, N.N. Su, J.L. Sun, X.F. Liu, P.P. Zhang, Y. Liu, T. Wang, P.J. Niu, Metallization and magnetoresistivity reversal of FePS3 under extreme pressure, Vacuum, 226, 113318. https://doi.org/10.1016/j.vacuum.2024.113318
[99] Y. Li, S.W. Zuo, F. Wei, C. Chen, G.K. Zhang, X.J. Zhao, Z.P. Wu, S.B. Wang, W. Zhou, M. Rueping, Y. Han, H.B. Zhang, Boosted hydrogen evolution kinetics of heteroatom-doped carbons with isolated Zn as an accelerant, Proceedings of the National Academy of Sciences of the United States of America, 121(5), e2315362121. https://doi.org/10.1073/pnas.2315362121
[98] Y.J. Lv, K.F. Cheng, J.P. Gao, W.Q. Sun, Q.M. Luo, Y.J. Li, Z.Z. Deng, R.S. Lai,W.B. Wu, Z.F. Dai, F. Ma, Corrosion resistance of Nb and NbTi alloy predicted by hydrogen evolution reaction models modified with Langmuir isotherm adsorption theory, Materials Chemistry and Physics, 319, 129386. https://doi.org/10.1016/j.matchemphys.2024.129386
[97] Y.J. Lv, J.P. Gao, Q.M. Luo, W.Q. Sun, Y.J. Li, Z.Z. Deng, R. Lai, W.B. Wu, Z.F. Dai, F. Ma, Theoretical Screening of Transition Metal Alloys with High Corrosion Resistance: The Case of Ta-Based Alloys as an Example, Journal of Physical Chemistry C, 128(19), 8123-8130. https://doi.org/10.1021/acs.jpcc.4c01958
[96] G.M. Mustafa, S. Saba, B. Younas, N.A. Noor, H.O. Elansary, S. Mumtaz, Optoelectronic and thermoelectric properties of Cs2PtX6 (X=Cl, Br, I) for energy conversion applications: DFT calculations, Materials Today Communications, 39, Article 108840. https://doi.org/10.1016/j.mtcomm.2024.108840
[95] M.J. Purnomo, Y.S. Febrita, O. Dinaryanto, W. Gierlotka, I.S. Yu, The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates, Molecules, 29(6), 1313. https://doi.org/10.3390/molecules29061313
[94] H. Sun, J.Y. Liu, Advancing CO2 RR with O-Coordinated Single-Atom Nanozymes: A DFT and Machine Learning Exploration, Acs Catalysis, 14(18), 14021-14030 . https://doi.org/10.1021/acscatal.4c02799
[93] A. Vaidyanathan, V. Wagh, B. Chakraborty, Enhancing hydrogen storage efficiency: Computational insights into scandium-decorated 2D polyaramid, Journal of Power Sources, 624, 235546. https://doi.org/10.1016/j.jpowsour.2024.235546
[92] L. Wang, W.Q. Liu, F. Bai, X.C. Zheng, C.F. Yin, J.W. Wei, J.J. Ma, H.Y. Bai, B.B. Dong, Theoretical study on lithium storage performance of V-doped Ti2CO2 MXene, Rsc Advances, 14(28), 19945-19952. https://doi.org/10.1039/d4ra03618b
[91] H.X. Xing, X.L. Li, S.P. Sun, B.Y. Huang, X.G. Li, Low-temperature NO2 sensor based on γ-In2Se3 /In2O3 nanoflower heterojunction, Sensors and Actuators B-Chemical, 415,136034. https://doi.org/10.1016/j.snb.2024.136034
[90] Y. Xiong, P. Zhang, W.J. Ren, S. Li, C.D. Jin, Rapid and selective removal of radioactive iodide ions from wastewater via bismuth-based metal-organic frameworks, Journal of Environmental Chemical Engineering, 12(1), 111906. https://doi.org/10.1016/j.jece.2024.111906
[89] Z.H. Xu, K.Y. Wei, Z.Y. Wang, J.L. Jiang, G.G. Liu, S.H. Ke, Tunable electronic and optoelectronic characteristics of two-dimensional β-AsP monolayer: a first-principles stud, Physical Chemistry Chemical Physics, 26(46), 28922-28928. https://doi.org/10.1039/d4cp02730b
[88] Q.Q. Yang, J.F. Chen, Z.H. Yao, S.W. Deng, H.K. Zhang, C.L. Mao, J.G. Wang, First principles based microkinetic simulations of ammonium dinitramide decomposition on Cu(111), Materials Today Communications, 41, 110974. https://doi.org/10.1016/j.mtcomm.2024.110974
[87] T. Yang, X.J. Liu, J. Fang, Z. Liu, Z. Qiao, Z.Q. Zhu, Q.J. Cheng, Y.Y. Zhang, X.L. Chen, Tuning d-orbitals to control spin-orbit coupling in terminated MXenes, Physical Chemistry Chemical Physics, 26(9), 7475-7481. https://doi.org/10.1039/d3cp05142k
[86] X.Z. Yin, N. Jiao, J. Lu, M.M. Zheng, H.Y. Lu, P. Zhang, Origin of ferroelectricity and superconductivity with nontrivial electronic topology in fluorinated Nb2N, Physical Review B, 110(9), 094507. https://doi.org/10.1103/PhysRevB.110.094507
[85] J. Zeng, S.J. Song, S. Chen, G.Z. Zhang, H.M. Xie, G.L. Zhou, Comparative study of Mn oxide catalysts on toluene oxidation: The effect of Mn valence electronic structures, Journal of Environmental Chemical Engineering, 12(3), 112780. https://doi.org/10.1016/j.jece.2024.112780
[84] D.D. Zhang, J.H. Zhou, J. Zhang, W.W. Li, , P. Lu, Y.S. Xu, Stabilization of γ-La2S3 by Ba2+ ions at low temperature, Ceramics International, 50(11), 20340-20347. https://doi.org/10.1016/j.ceramint.2024.03.156
[83] G.H. Zhang, W.C. Yi, Y.Q. Cao, S.L. Zhang, X.B. Liu, Achieving ultrahigh energy density and excellent stability in carbon pentazole, Journal of Materials Chemistry A, 12(24), 14801-14808. https://doi.org/10.1039/d4ta01837k
[82]L.J. Zhang, Y.N. Jiang, K. Zhu, N. Shi, Z.U. Rehman, R.R. Peng, C.R. Xia, Fe-Doped Ceria-Based Ceramic Cathode for High-Efficiency CO2 Electrolysis in Solid Oxide Electrolysis Cell, Small Methods, 8(10) . https://doi.org/10.1002/smtd.202301686
[81]R.Y. Zhang, S.F. Xu, L.Y. Wang, C.Y. Wang, Y.J. Zhou, Z. Lu, W.B. Li, D. Xu, S. Wang, X. Yang, Theoretical Study on Ion Diffusion Mechanism in W-Doped K3SbS4 as Solid-State Electrolyte for K-Ion Batteries. Inorganic Chemistry, 63(15), 6743-6751. https://doi.org/10.1021/acs.inorgchem.4c00074
[80]R.Y. Zhang, Y.J. Zhou, S.F. Xu, L.Y. Wang, D. Xu, W.B. Li, X. Meng, X. Yang, Y. Zeng, F. Du, Cl-Doped Cubic K3SbS4 as a Solid-State Electrolyte for K-Ion Batteries with Ultrafast Ionic Conductivity, Chemistry of Materials, 36(24), 11958-11965. https://doi.org/10.1021/acs.chemmater.4c02575
[79]W.J. Zhao, B. Lin, X.X. Li, F.Z. Wang, M.I. Asghar, J. Wang, B. Zhu, P. Lund, An industrial mixed rare-earth oxide fuel cell with low cost and high electrochemical performance, Ceramics International, 50(7), 10007-10015. https://doi.org/10.1016/j.ceramint.2023.12.297
[78]W.J. Zhao, B. Lin, H.Wang, F. Wang, M.I. Asghar, J. Wang, B. Zhu, P. Lund, A half-metallic heterostructure fuel cell with high performance, Renewable Energy, 232, 121006. https://doi.org/10.1016/j.renene.2024.121006
2023
[77] H.A. Alburaih, M. Bououdina, R.Sharma, A. Laref, R. Neffati, N.A. Noor, Opto-electronic and thermoelectric properties of free-lead inorganic double perovskites Rb/Cs2ScAuI6 for energy devices, Physica Scripta, 98(8), 085925 . https://doi.org/10.1088/1402-4896/ace4ff
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[73] W. Ding, Y.H. Wang, Y.F. Tao, Study of the Lattice Thermal Conductivity of Janus In2Ge2S6 and In2Ge2S3Se3 Bilayers, Ferroelectrics Letters Section, 50(4-6), 140-149. https://doi.org/10.1080/07315171.2023.2238178
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[71] H.Y. Du, Z.R. Zhang, X.G. Jiang, J. Wang, W.C. Yi, X.G. Li, J.K. Chu, Enhancement of NO2 Gas Sensing Properties of Polypyrrole by Polarization Doping with DBS: Experimental and DFT Studies, Acs Applied Materials & Interfaces, 15(45), 52961-52970. https://doi.org/10.1021/acsami.3c12154
[70] P.J. Hao, K.C. Li, T.H. Yao, K. Yuan, J.B. Zhang, Y. Zhou, First-principles prediction of two-dimensional MXene (V2C, Ti2C, and Mo2C) as the catalyst for ammonia decomposition, Materials Today Communications, 35, 105969. https://doi.org/10.1016/j.mtcomm.2023.105969
[69]X.D. Huyan, Z.H. Yi, Z.Y. Sang, S.D. Tan, J.X. Liu, R. Chen, W.P. Si, J. Liang, F. Hou, Polyethylene glycol coating on zinc powder surface: Applications in dendrite-free zinc anodes with enhanced utilization rate, Applied Surface Science, 614,156209. https://doi.org/10.1016/j.apsusc.2022.156209
[68] H.-H. Jiang, L. Shao, N. Ding, C.-R. Xu, B.-Y. Tang, First-principles calculations to investigate mechanical and thermodynamics properties of multi-anion oxycarbonitride ceramics TiCNO and TiZrCNO, Journal of Materials Research and Technology-Jmr&T, 26, 8136-8148. https://doi.org/10.1016/j.jmrt.2023.09.084
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2020
[1]Y. Xu, G.P. Liu, S.A. Xing, G.J. Zhao, J.H. Yang, Tuning the mechanical and electronic properties and carrier mobility of phosphorene via family atom doping: a first-principles study, Journal of Materials Chemistry C, 8(42), 14902-14909. https://doi.org/10.1039/d0tc04024j