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7 ta ish

Ish: An all-electron numerical method for solving the local density functional for polyatomic molecules

  1. 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

  2. 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

  3. Electrifying Schiff-based networks as model catalysts towards deeply understanding the crucial role of sp2-carbon in nitrogen-doped carbocatalyst for oxygen reduction reaction

    Zhichang Xiao, Xiaofeng Mou, Xu-Feng Meng +7

    MaqolaElectrocatalysts for Energy ConversionApplied Surface Science20220 iqtibos
    ABI

  4. Efficient storage and separation of methane using the metal–organic frameworks M2(m-dobdc)(M = Fe, Co, Ni, and Cu): a first-principles study

    Ali M. Hussein, Narinderjit Singh Sawaran Singh, Muktha Eti +8

    MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsTransition Metal Chemistry20260 iqtibos
    ABI

  5. Lithium-decorated porous BC <sub>2</sub> P monolayer: a novel high-capacity material for efficient and reversible hydrogen molecule storage

    Qamar Abuhassan, Luma Hussain Saleh, G. PadmaPriya +8

    MaqolaBoron and Carbon Nanomaterials ResearchNew Journal of Chemistry20260 iqtibos
    ABI

  6. DFT, spectroscopic and MD insights into teneligliptin (TLG) adsorption on Cu3 and Cu(111): Implications for SERS sensing and drug-metal interfaces

    Jamelah S. Al-Otaib, Y. Sheena Mary, Mirjalol Ismoilov +2

    MaqolaGold and Silver Nanoparticles Synthesis and ApplicationsSpectrochimica Acta Part A Molecular and Biomolecular Spectroscopy20260 iqtibos
    ABI

  7. Metal-decorated carbon-doped BN fullerenes as highly efficient materials for solid-state hydrogen storage: insights from DFT calculations

    Qamar Abuhassan, Luma Hussain Saleh, G. PadmaPriya +8

    MaqolaBoron and Carbon Nanomaterials ResearchNew Journal of Chemistry20260 iqtibos
    ABI