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Journal of Molecular Graphics and Modelling

15 works

Journal · 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

    ArticleGraphene research and applicationsJournal of Molecular Graphics and Modelling20252 citations
    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

    ArticleGraphene research and applicationsJournal of Molecular Graphics and Modelling20252 citations
    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

    ArticleMembrane-based Ion Separation TechniquesJournal of Molecular Graphics and Modelling20241 citations
    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

    ArticleNonlinear Optical Materials ResearchJournal of Molecular Graphics and Modelling20251 citations
    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

    ArticleBoron and Carbon Nanomaterials ResearchJournal of Molecular Graphics and Modelling20250 citations
    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

    ArticleCorrosion Behavior and InhibitionJournal of Molecular Graphics and Modelling20250 citations
    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

    Articlevaccines and immunoinformatics approachesJournal of Molecular Graphics and Modelling20250 citations
    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

    ArticleGraphene research and applicationsJournal of Molecular Graphics and Modelling20250 citations
    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

    ArticlePerovskite Materials and ApplicationsJournal of Molecular Graphics and Modelling20250 citations
    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

    ArticleAdvancements in Battery MaterialsJournal of Molecular Graphics and Modelling20250 citations
    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

    ArticleAdvancements in Battery MaterialsJournal of Molecular Graphics and Modelling20250 citations
    ABI

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

    Qamar Abuhassan, Ahmed Aldulaimi, Omayma Salim Waleed +8

    ArticleMXene and MAX Phase MaterialsJournal of Molecular Graphics and Modelling20260 citations
    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

    ArticleGas Sensing Nanomaterials and SensorsJournal of Molecular Graphics and Modelling20260 citations
    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

    ArticleGraphene research and applicationsJournal of Molecular Graphics and Modelling20260 citations
    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

    ArticleCatalysts for Methane ReformingJournal of Molecular Graphics and Modelling20260 citations
    ABI