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68 ta ish

Ish: DFT study the application of carbon nitride monolayer with graphenylene networks for sensing of carmustine drug

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996196 iqtibos
    ABI

  2. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  3. General atomic and molecular electronic structure system

    Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz +10

    Maqola199357 iqtibos
    ABI

  4. cclib: A library for package‐independent computational chemistry algorithms

    Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner

    Maqola200732 iqtibos
    ABI

  5. Detection of phosgene by Sc-doped BN nanotubes: A DFT study

    Javad Beheshtian, Ali Ahmadi Peyghan, Zargham Bagheri

    Maqola201210 iqtibos
    ABI

  6. Semiconductor physical electronics

    Slobodan Mijalković

    Maqola19979 iqtibos
    ABI

  7. A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries

    John D. Head, Michael C. Zerner

    Maqola19858 iqtibos
    ABI

  8. The ability of ZnO and MgO nanocages for adsorption and sensing performance of anticancer drug detection

    Mohamed J. Saadh, Ali B.M. Ali, Zahraa A. Hanoon +5

    Maqola20258 iqtibos
    ABI

  9. DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug

    Azam Mortazavifar, ‪Heidar Raissi, Alireza Akbari

    Maqola20187 iqtibos
    ABI

  10. The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets

    Tanja van Mourik, Angela K. Wilson, Kirk A. Peterson +2

    Bob19986 iqtibos
    ABI

  11. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

    Alexandre Tkatchenko, Matthias Scheffler

    Maqola20096 iqtibos
    ABI

  12. B24N24 fullerene as a carrier for 5-fluorouracil anti-cancer drug delivery: DFT studies

    Mehrnoosh Khodam Hazrati, Zahra Javanshir, Zargham Bagheri

    Maqola20176 iqtibos
    ABI

  13. Designing nanotechnology QCA–multiplexer using majority function-based NAND for quantum computing

    Jun‐Cheol Jeon

    Maqola20206 iqtibos
    ABI

  14. Analysis of electronic properties and sensing applications in Graphene/BC3 heterostructures

    Mohamed J. Saadh, Ali B.M. Ali, Hassan A. Kenjrawy +7

    Maqola20246 iqtibos
    ABI

  15. Applied Surface Science

    Gurrappa Injeti

    KitobOchiq kirish20195 iqtibos
    ABI

  16. Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study

    Mahmoud A. A. Ibrahim, Al‐shimaa S. M. Rady, Asmaa M. A. Mandarawe +6

    Maqola20225 iqtibos
    ABI

  17. Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

    Al‐shimaa S. M. Rady, Nayra A. M. Moussa, Lamiaa A. Mohamed +6

    Maqola20235 iqtibos
    ABI

  18. Hydrogen storage on the lithium and sodium-decorated inorganic graphenylene

    Nicolas F. Martins, Ary S. Maia, José A.S. Laranjeira +3

    Maqola20235 iqtibos
    ABI

  19. Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations

    Masoud Darvish Ganji, Hyunseok Ko, Saeed Jamehbozorgi +5

    Maqola20245 iqtibos
    ABI

  20. Adsorption of NH3, HCHO, SO2, and Cl2 gasses on the o-B2N2 monolayer for its potential application as a sensor

    Mohamed J. Saadh, Ali Basem, Zahraa A. Hanoon +7

    Maqola20245 iqtibos
    ABI

  21. Density functional study on the adsorption and dissociation of nitroamine over the nanosized tube of MgO

    Maryam Nayebzadeh, Ali Ahmadi Peyghan, Hamed Soleymanabadi

    Maqola20144 iqtibos
    ABI

  22. Study on pressure-induced band gap modulation and physical properties of direct band gap Ca3NX3 (X = Cl, Br) for optoelectronic and thermoelectric applications

    Maruf Al Yeamin, Asif Hosen, Md. Adil Hossain +6

    Maqola20244 iqtibos
    ABI

  23. DFT studies of functionalized carbon nanotubes and fullerenes as nanovectors for drug delivery of antitubercular compounds

    Marco Gallo, Alejandra Favila, Daniel Glossman‐Mitnik

    Maqola20074 iqtibos
    ABI

  24. A comprehensive review on green synthesis of nature-inspired metal nanoparticles: Mechanism, application and toxicity

    Anu Rana, Krishna Yadav, Sheeja Jagadevan

    Sharh maqola20204 iqtibos
    ABI

  25. Computational and Theoretical Chemistry

    Emily A. Carter, Peter J. Rossky

    Maqola20063 iqtibos
    ABI