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Computational and Theoretical Chemistry

13 works

Journal · ISSN 2210-271X

  1. Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation

    Valentine Chikaodili Anadebe, F. E. Abeng, Abhinay Thakur +4

    ArticleMetal-Organic Frameworks: Synthesis and ApplicationsComputational and Theoretical Chemistry202412 citations
    ABI

  2. 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

    ArticleGas Sensing Nanomaterials and SensorsComputational and Theoretical Chemistry20251 citations
    ABI

  3. 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

    ArticleAdvancements in Battery MaterialsComputational and Theoretical Chemistry20261 citations
    ABI

  4. An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook

    Mohamed J. Saadh, Mustafa Nasrat Abdulraheem, Hanan Hassan Ahmed +7

    ArticleBoron and Carbon Nanomaterials ResearchComputational and Theoretical Chemistry20230 citations
    ABI

  5. A DFT study of eugenol adsorption onto pure and Si-doped Al12N12 and B12N12 fullerene-like nanocages

    Vincent de Paul Zoua, Fritzgerald Kogge Bine, Ismaèl Figapka Pagoré +2

    ArticleBoron and Carbon Nanomaterials ResearchComputational and Theoretical Chemistry20240 citations
    ABI

  6. Enhanced Corrosion-Inhibition performance of amino Gossypol: A comprehensive theoretical study

    Khasan Berdimuradov, Elyor Berdimurodov, Brahim El Ibrahimi +7

    ArticleSemiconductor materials and interfacesComputational and Theoretical Chemistry20240 citations
    ABI

  7. Theoretical investigation of Al-doped biphenylene as efficient sensor for phosgene detection

    Ali B.M. Ali, Abdulrahman T. Ahmed, Maher Ali Rusho +7

    ArticleAdvanced biosensing and bioanalysis techniquesComputational and Theoretical Chemistry20250 citations
    ABI

  8. DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery

    Ali Zamani, Fadhel F. Sead, Irwanjot Kaur +3

    ArticleBoron Compounds in ChemistryComputational and Theoretical Chemistry20250 citations
    ABI

  9. Investigation of the detection of Thioguanine anti-cancer drug by using of X12O12 (X = mg, Zn) nanocage

    Mustafa Habeeb Chyad, Abdulrahman T. Ahmed, Gaurav Sanghvi +7

    ArticleElectrochemical sensors and biosensorsComputational and Theoretical Chemistry20250 citations
    ABI

  10. Tailoring the adsorption properties of iridium and osmium cluster functionalized WSe2 nanosheets towards NO2, SO2 and SO2F2 molecules: A DFT study

    Fadhil Faez, Shoira Formanova, Pinank Patel +7

    Article2D Materials and ApplicationsComputational and Theoretical Chemistry20250 citations
    ABI

  11. Permeation behavior of CO2, H2S, and CH in imidazolium-based ionic liquids: A molecular dynamics study

    Akbar Kodirov, Mohamed Kheireddine Aroua, Jamoliddin Razzokov

    ArticleIonic liquids properties and applicationsComputational and Theoretical Chemistry20250 citations
    ABI

  12. Theoretical investigation of the adsorption behaviors of mercaptopurine drug on the Pd and Pt functionalized MoSe2 nanosheets: Applications to drug delivery systems

    Munthar Kadhim Abosaoda, Farag M. A. Altalbawy, Nikunj Rachchh +7

    Article2D Materials and ApplicationsComputational and Theoretical Chemistry20250 citations
    ABI

  13. Unveiling the mechanism of enhanced SO₃ sensing on P-doped T-graphene: The critical roles of donor-acceptor interactions and dopant hybridization

    Qamar Abuhassan, G. PadmaPriya, Subhashree Ray +8

    ArticleGas Sensing Nanomaterials and SensorsComputational and Theoretical Chemistry20250 citations
    ABI