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15 ta ish

Ish: Toward reliable density functional methods without adjustable parameters: The PBE0 model

  1. Exploration of hydrogen evolution reaction (HER) by using first row transition metals doped B6 complexes as support materials

    Naveen Kosar, Tariq Mahmood, Abdulrahman Allangawi +2

    MaqolaMachine Learning in Materials ScienceInorganic Chemistry Communications20243 iqtibos
    ABI

  2. Transition metal-functionalized hexagonal bipyramidal boron clusters as high-performance electrocatalysts for hydrogen evolution reaction: A DFT study

    Chou‐Yi Hsu, Ali B.M. Ali, Zainab H. Jamal +7

    MaqolaElectrocatalysts for Energy ConversionInternational Journal of Hydrogen Energy20252 iqtibos
    ABI

  3. Multiple investigations of aqueous Eu(<scp>iii</scp>)–oxalate complexes: the reduction in coordination number and validation of spectral linear correlation

    Dongfan Xian, Wanqiang Zhou, Jingyi Wang +7

    MaqolaLanthanide and Transition Metal ComplexesDalton Transactions20211 iqtibos
    ABI

  4. 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

  5. Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11 <i>H</i> -pyrido[2,1-b]quinazolin-11-ones

    Akmaljon Tojiboev, Burkhon Elmuradov, Halima Mouhib +5

    MaqolaQuinazolinone synthesis and applicationsActa Crystallographica Section B Structural Science Crystal Engineering and Materials20211 iqtibos
    ABI

  6. 5-Amino-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione: molecular, crystal structure and Hirshfeld surface analysis

    Dilnoza Rakhmonova, Lobar Gapurova, Surayyo Razzoqova +4

    MaqolaCrystal structures of chemical compoundsActa Crystallographica Section E Crystallographic Communications20221 iqtibos
    ABI

  7. Periodic Hartree–Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)<sub>2</sub>PF<sub>6</sub>

    G. Linker, P. H. M. van Loosdrecht, Piet Th. van Duijnen +1

    MaqolaOrganic and Molecular Conductors ResearchPhysical Chemistry Chemical Physics20150 iqtibos
    ABI

  8. Ab initio molecular dynamics study of the interaction of plutonium with oxygen in the gas phase

    Qingqing Wang, Wenlang Luo, Xiaoli Wang +1

    MaqolaNuclear Materials and PropertiesRSC Advances20170 iqtibos
    ABI

  9. Exploring the effect of hydroxylic and non-hydroxylic solvents on the reaction of [V<sup>IV</sup>O(β-diketonate)<sub>2</sub>] with 2-aminobenzoylhydrazide in aerobic and anaerobic conditions

    Nirmalendu Biswas, Debashis Patra, Bipul Mondal +7

    MaqolaVanadium and Halogenation ChemistryDalton Transactions20170 iqtibos
    ABI

  10. Effects of chemical composition on the structural stability, elastic, vibrational, and electronic properties of Cs <sub>2</sub> NaLnX <sub>6</sub> (Ln = La…Lu, X = F, Cl, Br, I) elpasolites

    Bing Wu, Meng‐Lin Yang, Yan‐Ci Yan +6

    MaqolaInorganic Chemistry and MaterialsJournal of the American Ceramic Society20200 iqtibos
    ABI

  11. Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

    L. Celestine, R. Zosiamliana, Lalrin Kima +6

    MaqolaPerovskite Materials and ApplicationsJournal of Physics Condensed Matter20240 iqtibos
    ABI

  12. Synthesis and Study of Oxide Semiconductor Nanoheterostructures in SiO2/Si Track Template

    Alma Dauletbekova, Diana Junisbekova, Zein Baimukhanov +8

    MaqolaGa2O3 and related materialsCrystals20240 iqtibos
    ABI

  13. Intramolecular interactions and optical properties of indole-containing alkaloids extracted from Arundo donax L.

    I. Zh. Zhalolov, Dadahon Urmonov, Alidjan Ibragimov +1

    MaqolaAxial and Atropisomeric Chirality SynthesisJournal of Photochemistry and Photobiology A Chemistry20240 iqtibos
    ABI

  14. Electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, I): A DFT study

    Lakpa Tamang, B. Chettri, L. Celestine +6

    MaqolaPerovskite Materials and ApplicationsAIP Advances20250 iqtibos
    ABI

  15. Synthesis, crystal structure, and computational study of a new mononuclear Cu(II) complex: Structural insights into the photocatalytic degradation of methylene blue

    Mudassir Jamil, Shoomaila Latif, Ayesha Javaid +7

    MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsJournal of Molecular Structure20260 iqtibos
    ABI