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33 ta ish

Ish: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

  1. Probing the physical properties of Sr3AsX3 (X = F and Br) perovskite compounds for prospective solar cell applications employing the DFT framework

    Ali Algahtani, Amina, Fida Rehman +8

    MaqolaPerovskite Materials and ApplicationsInorganic Chemistry Communications20246 iqtibos
    ABI

  2. Growth onset of perylene-based nanocrystals

    Umedjon Khalilov, Maksudbek Yusupov, Akmaljon Tojiboev +3

    MaqolaLuminescence and Fluorescent Materials«Узбекский физический журнал»20213 iqtibos
    ABI

  3. An aminopyrimidine-functionalized cage-based metal–organic framework exhibiting highly selective adsorption of C<sub>2</sub>H<sub>2</sub> and CO<sub>2</sub> over CH<sub>4</sub>

    Jingjing Jiao, Li Dou, Huimin Liu +6

    MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsDalton Transactions20162 iqtibos
    ABI

  4. Molecular levels unveil the membrane fouling mitigation mechanism of a superpotent N-rGO catalytic ozonation membrane: Interfacial catalytic reaction pathway and induced EfOM transformation reactions

    Zilong Song, Zhenbei Wang, Jun Ma +12

    MaqolaMembrane Separation TechnologiesApplied Catalysis B: Environmental20222 iqtibos
    ABI

  5. Synergistic effect by supported activated carbon between functional groups and metal oxygen vacancies: enhancing ibuprofen degradation by improving ozone mass transfer

    Junda Lai, Zizheng Huangfu, Jiewen Xiao +11

    MaqolaCatalytic Processes in Materials ScienceEnvironmental Science Water Research & Technology20242 iqtibos
    ABI

  6. High thermoelectric and opto-electronic properties of Ba3NX3 (X=F, Cl) perovskite: Insights from DFT computation

    Amnah Mohammed Alsuhaibani, Amina, Fida Rehman +10

    MaqolaPerovskite Materials and ApplicationsRadiation Physics and Chemistry20241 iqtibos
    ABI

  7. Selective synthesis of β-TaON: The critical influence of oxygen partial pressure in ammonolysis

    Mirabbos Hojamberdiev, Ronald Vargas, Lorean Madriz +7

    MaqolaInorganic Chemistry and MaterialsDalton Transactions20251 iqtibos
    ABI

  8. Structural instabilities and mechanical properties of U<sub>2</sub>Mo from first principles calculations

    Liu Ben-Qiong, Xiaoxi Duan, Guangai Sun +2

    MaqolaBoron and Carbon Nanomaterials ResearchPhysical Chemistry Chemical Physics20140 iqtibos
    ABI

  9. Dynamics and stability of icosahedral Fe–Pt nanoparticles

    Paweł T. Jochym, Jan Łażewski, M. Sternik +1

    Maqolananoparticles nucleation surface interactionsPhysical Chemistry Chemical Physics20150 iqtibos
    ABI

  10. Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations

    Ning Wang, Tao Jiang, Yanqiu Yang +4

    MaqolaThermodynamic and Structural Properties of Metals and AlloysRSC Advances20150 iqtibos
    ABI

  11. First-principles study of line-defect-embedded zigzag graphene nanoribbons: electronic and magnetic properties

    Zhaoyong Guan, Si Chen, Shuanglin Hu +1

    MaqolaGraphene research and applicationsPhysical Chemistry Chemical Physics20160 iqtibos
    ABI

  12. Ligand-free nano-grain Cu<sub>2</sub>SnS<sub>3</sub> as a potential cathode alternative for both cobalt and iodine redox electrolyte dye-sensitized solar cells

    Feng Liu, Shuanglin Hu, Xunlei Ding +6

    MaqolaTiO2 Photocatalysis and Solar CellsJournal of Materials Chemistry A20160 iqtibos
    ABI

  13. Band gap opening of graphene by forming a graphene/PtSe<sub>2</sub> van der Waals heterojunction

    Zhaoyong Guan, Shuang Ni, Shuanglin Hu

    MaqolaGraphene research and applicationsRSC Advances20170 iqtibos
    ABI

  14. The origin of the enhanced photocatalytic activity of carbon nitride nanotubes: a first-principles study

    Qian Gao, Shuanglin Hu, Yi Du +1

    MaqolaAdvanced Photocatalysis TechniquesJournal of Materials Chemistry A20170 iqtibos
    ABI

  15. Excellent catalysis of Mn<sub>3</sub>O<sub>4</sub> nanoparticles on the hydrogen storage properties of MgH<sub>2</sub>: an experimental and theoretical study

    Liuting Zhang, Ze Sun, Zhendong Yao +6

    MaqolaHydrogen Storage and MaterialsNanoscale Advances20200 iqtibos
    ABI

  16. Collaboration between a Pt-dimer and neighboring Co–Pd atoms triggers efficient pathways for oxygen reduction reaction

    Haolin Li, Sheng Dai, Dinesh Bhalothia +3

    MaqolaElectrocatalysts for Energy ConversionPhysical Chemistry Chemical Physics20200 iqtibos
    ABI

  17. Methods of estimations of the band gap for kesterite Cu2ZnSnS(Se)4

    Damir Mamedov, Komiljon Yakubov, R.B. Bazarbaev +3

    MaqolaChalcogenide Semiconductor Thin FilmsMaterials Today Proceedings20200 iqtibos
    ABI

  18. A thin and high-strength composite polymer solid-state electrolyte with a highly efficient and uniform ion-transport network

    Peiran Shi, Jiabin Ma, Yanfei Huang +6

    MaqolaAdvanced Battery Materials and TechnologiesJournal of Materials Chemistry A20210 iqtibos
    ABI

  19. Interfacial atomic Ni tetragon intercalation in a NiO<sub>2</sub>-to-Pd hetero-structure triggers superior HER activity to the Pt catalyst

    Haolin Li, Sheng Dai, Dinesh Bhalothia +3

    MaqolaElectrocatalysts for Energy ConversionJournal of Materials Chemistry A20210 iqtibos
    ABI

  20. Synergistic vacancy defects and mechanical strain for the modulation of the mechanical, electronic and optical properties of monolayer tungsten disulfide

    Chan Gao, Xiaoyong Yang, Ming Jiang +3

    Maqola2D Materials and ApplicationsPhysical Chemistry Chemical Physics20210 iqtibos
    ABI

  21. Enhanced photocatalytic performance of Ag nanoparticle–TiO<sub>2−<i>X</i></sub> nanotube arrays obtained by a predischarge–deposition method and calcination in H<sub>2</sub>/N<sub>2</sub>

    Qihang Liu, Junjun Chen, Lang Zhang +7

    MaqolaAdvanced Photocatalysis TechniquesReaction Chemistry & Engineering20230 iqtibos
    ABI

  22. GrapheNet: a deep learning framework for predicting the physical and electronic properties of nanographenes using images

    Tommaso Forni, Matteo Baldoni, Fabio Le Piane +1

    MaqolaMachine Learning in Materials ScienceScientific Reports20240 iqtibos
    ABI

  23. A high-energy-density aqueous dual-ion anode-free Zn battery under cryogenic conditions

    Yanmei Li, Qiaonan Zhu, Liwei Cheng +6

    MaqolaAdvanced battery technologies researchEnergy storage materials20250 iqtibos
    ABI

  24. Selenium-based hetero-circulene monolayer: Coexistence of gapped Dirac fermions, heavy fermions and semiconductivity in a single quantum platform with lithium-ion battery applications

    Naga Venkateswara Rao Nulakani, Yarjan Abdul Samad, Ameen Shahid +2

    Maqola2D Materials and ApplicationsJournal of Energy Storage20250 iqtibos
    ABI

  25. Magnetic interactions in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mi>Mo</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>/</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>R</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>/</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:mi>AlC</mml:mi></mml:mrow></mml:math> rare-earth <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>i</mml:mi><mml:mtext>−</mml:mtext><mml:mi>MAX</mml:mi></mml:mrow></mml:math> phases (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>R</mml:mi></mml:math>= Nd, Sm, Gd, Tb, Dy, Ho, and Er) from first principles and experiment

    Daniel Potashnikov, E. N. Caspi, Quanzheng Tao +4

    MaqolaMXene and MAX Phase MaterialsPhysical review. B./Physical review. B20250 iqtibos
    ABI