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Journal of Molecular Graphics and Modelling

15 ta ish

Jurnal · ISSN 1093-3263

  1. 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

  2. Modification of graphenylene nanostructure as a promising material for adsorption and sensing of 5-fluorouracil: First-principles investigations

    Ali B.M. Ali, Abdulsalam Abdulsattar Abdulazez, G. Padma Priya +8

    MaqolaGraphene research and applicationsJournal of Molecular Graphics and Modelling20252 iqtibos
    ABI

  3. Effect of channel roughness on the particle diffusion and permeability of carbon nanotubes in reverse electrodialysis process applying molecular dynamics simulation

    Yabing Li, Ali B.M. Ali, Nelly Esther Flores Tapia +3

    MaqolaMembrane-based Ion Separation TechniquesJournal of Molecular Graphics and Modelling20241 iqtibos
    ABI

  4. Drug delivery mechanism of isoniazid drug on Tetragonal aluminum nitride by DFT study

    Heba Nawfal Al Araji, Ehab Yassen Theab, Shirin Shomurotova +7

    MaqolaNonlinear Optical Materials ResearchJournal of Molecular Graphics and Modelling20251 iqtibos
    ABI

  5. DFT study of pure and Pt-decorated BN nanocone as a nanocarrier for nitrosourea anticancer drug

    Yousef A. Bin Jardan, Fadhel F. Sead, Dharmesh Sur +6

    MaqolaBoron and Carbon Nanomaterials ResearchJournal of Molecular Graphics and Modelling20250 iqtibos
    ABI

  6. Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis

    Valentine Chikaodili Anadebe, Collince Omondi Awere, Abhinay Thakur +7

    MaqolaCorrosion Behavior and InhibitionJournal of Molecular Graphics and Modelling20250 iqtibos
    ABI

  7. Structure-based design of a multi-epitope vaccine candidate against marburg virus using immunoinformatics and dynamics simulations

    Mohamed J. Saadh, Faris Anad Muhammad, Rafid Jihad Albadr +9

    Maqolavaccines and immunoinformatics approachesJournal of Molecular Graphics and Modelling20250 iqtibos
    ABI

  8. Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gases

    Mustafa Habeeb Chyad, Abdulrahman T. Ahmed, Shoira Formanova +7

    MaqolaGraphene research and applicationsJournal of Molecular Graphics and Modelling20250 iqtibos
    ABI

  9. Computational modeling of novel perovskite oxides InXO3 (Be, Ca): Phase stable and sustainable materials for optoelectronic devices

    M. Mustafa Azeem, Muhammad Khuram Shahzad, Bekzod Matyakubov +5

    MaqolaPerovskite Materials and ApplicationsJournal of Molecular Graphics and Modelling20250 iqtibos
    ABI

  10. Uncovering the potential of two-dimensional T-BC monolayer as anode for Ca-ion batteries: A computer-based study and electrochemical properties

    Nagindar K. Singh, A.K. Hammad, Shirin Shomurotova +8

    MaqolaAdvancements in Battery MaterialsJournal of Molecular Graphics and Modelling20250 iqtibos
    ABI

  11. Theoretical study of graphenylene -like boron phosphide monolayer as an encouraging anode electrode material for Ca-ion batteries

    Qamar Abuhassan, Ahmed Aldulaimi, Omayma Salim Waleed +8

    MaqolaAdvancements in Battery MaterialsJournal of Molecular Graphics and Modelling20250 iqtibos
    ABI

  12. Role of surface terminations in enhancing CrTe2 MXene performance for LIBs

    Qamar Abuhassan, Ahmed Aldulaimi, Omayma Salim Waleed +8

    MaqolaMXene and MAX Phase MaterialsJournal of Molecular Graphics and Modelling20260 iqtibos
    ABI

  13. Theoretical insights into the application of petal Graphyne monolayer as a promising sensor for propylene oxide

    Qamar Abuhassan, Kamel A. Saleh, Omayma Salim Waleed +8

    MaqolaGas Sensing Nanomaterials and SensorsJournal of Molecular Graphics and Modelling20260 iqtibos
    ABI

  14. Corrigendum to “DFT study the application of carbon nitride monolayer with graphenylene networks for sensing of carmustine drug” [J. Mol. Graph. Model. 142 (2026) 109194]

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

    MaqolaGraphene research and applicationsJournal of Molecular Graphics and Modelling20260 iqtibos
    ABI

  15. Understanding the synergistic role of Ni/Pt doping and γ-Al2O3 support in tuning CO2 adsorption and activation on Cu13 nanoclusters

    Qamar Abuhassan, Husni Farah, Omayma Salim Waleed +8

    MaqolaCatalysts for Methane ReformingJournal of Molecular Graphics and Modelling20260 iqtibos
    ABI