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153 ta ish

Ish: Generalized Gradient Approximation Made Simple

  1. Epoxy coating as effective anti-corrosive polymeric material for aluminum alloys: Formulation, electrochemical and computational approaches

    Omar Dagdag, Авни Бериша, Valbonë Mehmeti +7

    MaqolaCorrosion Behavior and InhibitionJournal of Molecular Liquids202116 iqtibos
    ABI

  2. Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations

    Abrar Nazir, Ejaz Ahmad Khera, Khaled Althubeiti +4

    MaqolaPerovskite Materials and ApplicationsChemical Physics202411 iqtibos
    ABI

  3. DFT insights for thermoelectric characteristics of Sr3AsI3 for energy harvesting applications by TB-mBJ studies

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +6

    MaqolaAdvanced Thermoelectric Materials and DevicesInorganic Chemistry Communications20248 iqtibos
    ABI

  4. 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

  5. Electronic, mechanical, optical and piezoelectric properties of glass-like sodium silicate (Na<sub>2</sub>SiO<sub>3</sub>) under compressive pressure

    R. Zosiamliana, Lalrinkima Lalrinkima, B. Chettri +3

    MaqolaGlass properties and applicationsRSC Advances20226 iqtibos
    ABI

  6. Thermoelectric investigation of transition metal oxide <scp> NiO <sub>2</sub> </scp> : A first principles study

    Aadil Fayaz Wani, Bindu Rani, U. B. Sharopov +2

    MaqolaAdvanced Thermoelectric Materials and DevicesInternational Journal of Energy Research20225 iqtibos
    ABI

  7. A striking catalytic effect of facile synthesized ZrMn<sub>2</sub> nanoparticles on the de/rehydrogenation properties of MgH<sub>2</sub>

    Liuting Zhang, Zeliang Cai, Zhendong Yao +8

    MaqolaHydrogen Storage and MaterialsJournal of Materials Chemistry A20194 iqtibos
    ABI

  8. Electronic, mechanical and piezoelectric properties of glass-like complex Na<sub>2</sub>Si<sub>1−<i>x</i></sub>Ge<sub><i>x</i></sub>O<sub>3</sub> (<i>x</i> = 0.0, 0.25, 0.50, 0.75, 1.0)

    R. Zosiamliana, B. Chettri, Guilherme S. L. Fabris +4

    MaqolaFerroelectric and Piezoelectric MaterialsRSC Advances20224 iqtibos
    ABI

  9. <scp>SiH monolayer</scp> : A promising <scp>two‐dimensional</scp> thermoelectric material

    Aadil Fayaz Wani, Bindu Rani, Shobhna Dhiman +2

    MaqolaAdvanced Thermoelectric Materials and DevicesInternational Journal of Energy Research20223 iqtibos
    ABI

  10. Study of structural, electronic, mechanical, optical and thermoelectric properties of As based halide-perovskites Ba3AsX3 (X= F, Cl): A first-principles insights

    Shereen M. Al‐Shomar, Maryam Liaqat, Iqra Anmol +12

    MaqolaHeusler alloys: electronic and magnetic propertiesJournal of Materials Research and Technology20243 iqtibos
    ABI

  11. 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

  12. 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

  13. Pt<sub>3</sub>clusters-decorated Co@Pd and Ni@Pd model core–shell catalyst design for the oxygen reduction reaction: a DFT study

    Yu Zhuang, Jyh‐Pin Chou, Pang-Yu Liu +4

    MaqolaElectrocatalysts for Energy ConversionJournal of Materials Chemistry A20182 iqtibos
    ABI

  14. Effect of chemical modification on electronic transport properties of carbyne

    G. R. Berdiyorov, Umedjon Khalilov, Hicham Hamoudi +1

    MaqolaMolecular Junctions and NanostructuresJournal of Computational Electronics20212 iqtibos
    ABI

  15. 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

  16. Beyond metals: theoretical discovery of semiconducting MAX phases and their potential application in thermoelectrics

    Mohammad Khazaei, Iraj Maleki, Namitha Anna Koshi +11

    MaqolaMXene and MAX Phase MaterialsPhysical Chemistry Chemical Physics20242 iqtibos
    ABI

  17. 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

  18. <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

  19. DFT study the application of carbon nitride monolayer with graphenylene networks for sensing of carmustine drug

    Ali B.M. Ali, Ammar Yasir Ahmed, G. Padma Priya +8

    MaqolaGraphene research and applicationsJournal of Molecular Graphics and Modelling20252 iqtibos
    ABI

  20. Mechanism of oxygen generation via the oxygen evolution reaction in transition metal chalcogenides: A theoretical study

    Chou‐Yi Hsu, Ali B.M. Ali, Ammar Yasir Ahmed +8

    MaqolaElectrocatalysts for Energy ConversionJournal of environmental chemical engineering20252 iqtibos
    ABI

  21. 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

  22. Layered Na5V12O32 nanowires with enhanced properties of removing Pb2+ in aqueous solution by chemical reaction

    Dong Fang, Xueliu Xu, Rui Bao +5

    MaqolaAdvanced Photocatalysis TechniquesJournal of environmental chemical engineering20202 iqtibos
    ABI

  23. 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

  24. First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe

    Jaspal Singh, Kulwinder Kaur, Muzzammil Ahmad Bhat +5

    MaqolaHeusler alloys: electronic and magnetic propertiesMaterials Today Communications20221 iqtibos
    ABI

  25. 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