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52 ta ish

Ish: DFT investigation of adsorption and potential detection of 5FU anti-cancer drug on the silicon decorated tetragonal boron nitride monolayer

  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. The electronic properties of graphene

    A. H. Castro Neto, F. Guinea, N. M. R. Peres +2

    MaqolaOchiq kirish200944 iqtibos
    ABI

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

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

    Maqola200732 iqtibos
    ABI

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

    Javad Beheshtian, Ali Ahmadi Peyghan, Zargham Bagheri

    Maqola201210 iqtibos
    ABI

  7. Structural and Electronic Properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>T</mml:mi></mml:math>Graphene: A Two-Dimensional Carbon Allotrope with Tetrarings

    Yu Liu, Gang Wang, Qingsong Huang +2

    Maqola201210 iqtibos
    ABI

  8. The Benefits and Safety of Monoclonal Antibodies: Implications for Cancer Immunotherapy

    Shuguang Zhang, Wen‐Ying Chen, Jihong Zhou +5

    Sharh maqola20259 iqtibos
    ABI

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

    John D. Head, Michael C. Zerner

    Maqola19858 iqtibos
    ABI

  10. Ultrasensitive optoelectronic biosensor arrays based on twisted bilayer graphene superlattice

    Bowen Du, Xilin Tian, Zhi Chen +9

    Maqola20258 iqtibos
    ABI

  11. Gas sensing in 2D materials

    Shengxue Yang, Chengbao Jiang, Su‐Huai Wei

    Maqola20178 iqtibos
    ABI

  12. Physisorption Behaviors of Organochlorine Pesticides on the InP<sub>3</sub> Monolayer from Theoretical Insight

    Xin Qin, Hao Cui, Qiulan Zhou

    MaqolaOchiq kirish20237 iqtibos
    ABI

  13. 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

  14. 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

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

    Alexandre Tkatchenko, Matthias Scheffler

    Maqola20096 iqtibos
    ABI

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

    Mehrnoosh Khodam Hazrati, Zahra Javanshir, Zargham Bagheri

    Maqola20176 iqtibos
    ABI

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

    Jun‐Cheol Jeon

    Maqola20206 iqtibos
    ABI

  18. Key difference between transition state stabilization and ground state destabilization: increasing atomic charge densities before or during enzyme–substrate binding

    Deliang Chen, Yibao Li, Xun Li +3

    MaqolaOchiq kirish20225 iqtibos
    ABI

  19. Structure, Properties and Applications of Two‐Dimensional Hexagonal Boron Nitride

    Soumyabrata Roy, Xiang Zhang, Anand B. Puthirath +39

    Sharh maqola20215 iqtibos
    ABI

  20. Electronic properties of T graphene-like C–BN sheets: A density functional theory study

    Roya Majidi

    Maqola20155 iqtibos
    ABI

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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