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64 ta ish

Ish: Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

  1. Exploring electron energy dependencies in the formation of surface charge on ZnO crystals

    Utkirjon Sharopov, Kamoliddin Samiev, Akbarjon To'raev +14

    MaqolaZnO doping and propertiesVacuum20248 iqtibos
    ABI

  2. 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

  3. A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study

    Zosiamliana Renthlei, M. Prasad, Juluru Sivakumar +7

    MaqolaGlass properties and applicationsACS Omega20233 iqtibos
    ABI

  4. 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

  5. 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

  6. DFT-Based Investigation of Opto-Electronic, Mechanical, and Thermoelectric Properties of Sr2YBiO6 for Green Energy Applications

    Aparna Dixit, Arti Saxena, Mumtaz Manzoor +6

    MaqolaAdvanced Thermoelectric Materials and DevicesJournal of Inorganic and Organometallic Polymers and Materials20252 iqtibos
    ABI

  7. <scp>LAX</scp> phases: A family of novel stable layered materials, informatics‐based discovery

    Ehsan Alibagheri, Mohammad Khazaei, Mehdi Estili +5

    MaqolaMXene and MAX Phase MaterialsInfoMat20252 iqtibos
    ABI

  8. 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

  9. Electronic structure, structural and optical properties of thermally evaporated CdTe thin films

    S. Lalitha, Smagul Karazhanov, P. Ravindran +3

    MaqolaChalcogenide Semiconductor Thin FilmsPhysica B Condensed Matter20061 iqtibos
    ABI

  10. Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction

    Polina Tereshchuk, Juarez L. F. Da Silva

    MaqolaAdvanced Chemical Physics StudiesThe Journal of Physical Chemistry C20121 iqtibos
    ABI

  11. Exploring the effect of partial B-site Al<sup>3+</sup>–Mg<sup>2+</sup> dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO<sub>2</sub>N

    Mirabbos Hojamberdiev, Ronald Vargas, Zukhra C. Kadirova +2

    MaqolaElectronic and Structural Properties of OxidesMaterials Advances20221 iqtibos
    ABI

  12. Theoretical Investigation of Lead Perovskite PbXO<sub>3</sub> (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

    Zosiamliana Renthlei, L. Celestine, Lalrin Kima +7

    MaqolaPerovskite Materials and ApplicationsEnergy & Fuels20231 iqtibos
    ABI

  13. 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

  14. Two-dimensional metallic Si2BC as a promising and high-performance anode material for magnesium-ion batteries: A DFT study

    Qamar Abuhassan, Mohamed Abu Shuheil, Luma Hussain Saleh +8

    MaqolaAdvancements in Battery MaterialsComputational and Theoretical Chemistry20261 iqtibos
    ABI

  15. Ab Initio Study Of Double Oxides ZnX <sub>2</sub> O <sub>4</sub> (X=Al, Ga, In) Having Spinel Structure

    Smagul Karazhanov, P. Ravindran

    MaqolaZnO doping and propertiesJournal of the American Ceramic Society20101 iqtibos
    ABI

  16. Effect of oxygen vacancy and surface plasmon resonance: a photocatalytic activity study on Ag/Bi4Ti3O12 nanocomposites

    Shiping Li, Xiaobing Bian, Jianzhi Gao +4

    MaqolaAdvanced Photocatalysis TechniquesJournal of Materials Science Materials in Electronics20171 iqtibos
    ABI

  17. Dissociation mechanism of H<sub>2</sub> molecule on the Li<sub>2</sub>O/hydrogenated-Li<sub>2</sub>O (111) surface from first principles calculations

    Xianggang Kong, You Yu, Shenggui Ma +3

    MaqolaAmmonia Synthesis and Nitrogen ReductionRSC Advances20171 iqtibos
    ABI

  18. Classification of hydrides according to features of band structure

    Smagul Karazhanov, U. Sheripov, A. Ulyashin

    MaqolaHydrogen Storage and MaterialsThe Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics20090 iqtibos
    ABI

  19. A multi-scale approach for performance assessment of hydrogenated graphene Field-Effect Transistors

    Gianluca Fiori, Sébastien Lebègue∥, A. Betti +4

    MaqolaGraphene research and applications20100 iqtibos
    ABI

  20. Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface

    Polina Tereshchuk, Juarez L. F. Da Silva

    MaqolaAdvanced Chemical Physics StudiesThe Journal of Physical Chemistry C20130 iqtibos
    ABI

  21. 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

  22. First principles study of electronic structure, structural and optical properties of Mg3Si2O5(OH)4

    G.A. Adebayo, Zh. Zhanabergenov, U. Ernazarov +2

    MaqolaGlass properties and applicationsApplied Clay Science20140 iqtibos
    ABI

  23. 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

  24. 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

  25. 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