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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

    Maqola1996153 iqtibos
    ABI

  2. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

  3. General atomic and molecular electronic structure system

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

    Maqola199349 iqtibos
    ABI

  4. The electronic properties of graphene

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

    Maqola200939 iqtibos
    ABI

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

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

    Maqola200727 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

    Maqola20129 iqtibos
    ABI

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

    Bowen Du, Xilin Tian, Zhi Chen +9

    Maqola20258 iqtibos
    ABI

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

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

    Sharh maqola20257 iqtibos
    ABI

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

    Mehrnoosh Khodam Hazrati, Zahra Javanshir, Zargham Bagheri

    Maqola20176 iqtibos
    ABI

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

    Jun‐Cheol Jeon

    Maqola20206 iqtibos
    ABI

  12. Gas sensing in 2D materials

    Shengxue Yang, Chengbao Jiang, Su‐Huai Wei

    Maqola20176 iqtibos
    ABI

  13. 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

    Maqola20225 iqtibos
    ABI

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

    Xin Qin, Hao Cui, Qiulan Zhou

    Maqola20235 iqtibos
    ABI

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

    John D. Head, Michael C. Zerner

    Maqola19855 iqtibos
    ABI

  16. 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

    Maqola20185 iqtibos
    ABI

  17. 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

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

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

    Sharh maqola20214 iqtibos
    ABI

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

    Roya Majidi

    Maqola20154 iqtibos
    ABI

  20. 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

    Bob19984 iqtibos
    ABI

  21. 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

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

    Alexandre Tkatchenko, Matthias Scheffler

    Maqola20094 iqtibos
    ABI

  23. 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

    Maqola20224 iqtibos
    ABI

  24. 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

    Maqola20234 iqtibos
    ABI

  25. Theoretical Study of Gas Sensing toward Acetone by a Single-Atom Transition Metal (Sc, Ti, V, and Cr)-Doped InP<sub>3</sub> Monolayer

    Xin Qin, Hao Cui, Lijuan Guo +2

    Maqola20244 iqtibos
    ABI