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39 ta ish

  1. A new semiempirical electronic structure and total energy calculation method for solids and large molecules

    Z. M. Khakimov

    MaqolaAdvanced Chemical Physics StudiesComputational Materials Science19948 iqtibos
    ABI

  2. Mechanisms of radiation degradation of solar cells based on organic-inorganic perovskites

    Б. Л. Оксенгендлер, N. R. Ashurov, С. Е. Максимов +2

    MaqolaPerovskite Materials and ApplicationsApplied Solar Energy20176 iqtibos
    ABI

  3. Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach

    Jehan Y. Al‐Humaidi, Abdullah Abdullah, Amina +7

    MaqolaPerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20234 iqtibos
    ABI

  4. 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

  5. Insight into Structural, Electronic, Elastic and Optical Properties of Thallium Based Perovskite TlXBr3 (X = Ti, Zr) via DFT Study for Reflective Coating

    A.M. Quraishi, Amina, Sajid Khan +10

    MaqolaPerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20242 iqtibos
    ABI

  6. 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

  7. 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

  8. Microstructural evolution of TiC nano powders under fast neutron irradiation: A multi-technique analysis

    E. Popov, L. Slavov, E. Demir +10

    MaqolaAdvanced materials and compositesVacuum20231 iqtibos
    ABI

  9. Enhancing the H2S and SO2 sensing capabilities of WS2 nanosheets by transition metal (Mo, Nb, Zr) adsorption: A DFT study

    Fadhil Faez, Farag M. A. Altalbawy, Prakash Kanjariya +6

    MaqolaGas Sensing Nanomaterials and SensorsComputational and Theoretical Chemistry20251 iqtibos
    ABI

  10. Information theory and thermodynamic study of a 2D harmonic oscillator modified by inverse-square potential

    Chou‐Yi Hsu, Pradeep Kumar Singh, C. A. Onate +4

    MaqolaQuantum Mechanics and Non-Hermitian PhysicsScientific Reports20251 iqtibos
    ABI

  11. A comparative DFT study of the delivery performance of Au cluster decorated MoSe2 and WSe2 nanosheets for hydroxyurea and nitrosourea anticancer drugs

    Farag M.A. Altalbawy, Munthar Kadhim Abosaoda, Suranjana V. Mayani‎ +7

    Maqola2D Materials and ApplicationsMaterials Chemistry and Physics20251 iqtibos
    ABI

  12. Insight of thermodynamic properties by the substitution of alkali metal ions in X2InGaCl6 (X = K, Rb, Cs) perovskites: DFT calculation and AIMD simulation

    Asghar Hussain, Ijaz Hussain, Muhammad Khuram Shahzad +7

    MaqolaPerovskite Materials and ApplicationsThe Journal of Chemical Thermodynamics20261 iqtibos
    ABI

  13. Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu<sub>3</sub>TaX<sub>4</sub> (X = S, Se, and Te): An <i>ab Initio</i> Study

    Himanshu Joshi, A. Shankar, Nihal Limbu +7

    Sharh maqolaChalcogenide Semiconductor Thin FilmsACS Omega20221 iqtibos
    ABI

  14. Allowance for kinematic selection rules in the electron-density functional method and ground-state ?quasiparticles?

    S. А. Beznosyuk, V. P. Fadin

    MaqolaAdvanced Chemical Physics StudiesRussian Physics Journal19800 iqtibos
    ABI

  15. Density functional theory: Approximating quasiparticle density functional

    Serge A. Beznosjuk, Eugene S. Kryachko

    MaqolaAdvanced Chemical Physics StudiesInternational Journal of Quantum Chemistry19840 iqtibos
    ABI

  16. Optical properties of (Ge2)1−x (InP)x solid solutions

    Sh. K. Ismailov, A.S. Saidov, K. Durshimbetov +1

    MaqolaPhase-change materials and chalcogenidesTechnical Physics Letters20060 iqtibos
    ABI

  17. 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

  18. Suntulip: New Tool to Simulate Solar Cells

    Jasurbek Gulomov, Oussama Accouche, Bilel Neji +1

    Maqolasolar cell performance optimizationIEEE Access20230 iqtibos
    ABI

  19. Contacts for SiC nano-microwatt energy converters

    Albina Gurskaya, M. V. Dolgopolov, Sali A. Rajapov +1

    MaqolaAdvanced Energy Technologies and Civil Engineering InnovationsVestnik Moskovskogo Universiteta Seriya 3 Fizika Astronomiya20230 iqtibos
    ABI

  20. Adsorption properties of N containing N2O, NH3, NO and NO2 gas molecules on the novel TiO2 doped MoSe2 heterostructure system: A systematic DFT study

    Shaker Al‐Hasnaawei, Farag M. A. Altalbawy, Prakash Kanjariya +6

    Maqola2D Materials and ApplicationsComputational Materials Science20250 iqtibos
    ABI

  21. Enhancing the gravimetric hydrogen storage capacity and optoelectronic performance of a novel Li<sub>2</sub>GePbH<sub>6</sub> hydride perovskite: a DFT investigation

    Asghar Hussain, Muhammad Khuram Shahzad, Abhinav Kumar +8

    MaqolaHydrogen Storage and MaterialsNew Journal of Chemistry20250 iqtibos
    ABI

  22. Tailoring the Optoelectronic and Thermoelectric Properties of Lead‐Free Double Perovskites K <sub>2</sub> NaBiZ <sub>6</sub> (Z = Br, I) for Renewable Energy Applications: A First‐Principles Density Functional Theory Investigation

    Aparna Dixit, Jisha Annie Abraham, Kaneez Fatima +6

    MaqolaPerovskite Materials and ApplicationsEnergy Technology20250 iqtibos
    ABI

  23. Syntheses, crystal structures, and DFT calculations of N'-(Pyridin-2-ylmethylene)nicotinohydrazide dihydrate and its copper complex

    Ömer Aydoğdu, Füreya Elif Öztürkkan, Tuncer Hökelek +2

    MaqolaMetal complexes synthesis and propertiesJournal of the Iranian Chemical Society20250 iqtibos
    ABI

  24. Adsorption behaviors of organic nitrobenzene (C6H5NO2) and pyridine (C5H5N) molecules on the Sc, Ti and V modified MoSTe nanosheets: A comparative first principles study

    Ahamad Alewedee, Shoira Formanova, Pinank Patel +7

    Maqola2D Materials and ApplicationsMaterials Chemistry and Physics20250 iqtibos
    ABI

  25. A computational investigation of novel perovskite halides LiCrX <sub>3</sub> (X = Cl, Br) for spintronics and energy conversion applications

    Mumtaz Manzoor, Aparna Dixit, Ramesh Sharma +5

    MaqolaHeusler alloys: electronic and magnetic propertiesModern Physics Letters B20250 iqtibos
    ABI