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74 ta ish

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

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  2. A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

    Stefan Grimme, Jens Antony, Stephan Ehrlich +1

    Maqola201076 iqtibos
    ABI

  3. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    MaqolaOchiq kirish196559 iqtibos
    ABI

  4. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

    Samuel Francis Boys, Fernando Bernardi

    Maqola197030 iqtibos
    ABI

  5. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

    Yan Zhao, Donald G. Truhlar

    MaqolaOchiq kirish200730 iqtibos
    ABI

  6. Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors

    Isabel Rozas, Ibón Alkorta, José Elguero

    Maqola200017 iqtibos
    ABI

  7. 6‐31G* basis set for third‐row atoms

    Vitaly A. Rassolov, Mark A. Ratner, John A. Pople +2

    Maqola20019 iqtibos
    ABI

  8. Atoms in molecules : a quantum theory

    Richard F. W. Bader

    Kitob19907 iqtibos
    ABI

  9. Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study

    Christian A. Celaya, Luis Felipe Hernández‐Ayala, Fernando Buendía +2

    Maqola20216 iqtibos
    ABI

  10. Adsorption of thiotepa anticancer by the assistance of aluminum nitride nanocage scaffolds: A computational perspective on drug delivery applications

    G.G. Reivan Ortiz, Bernardo Céspedes Panduro, I. Saba +7

    MaqolaOchiq kirish20234 iqtibos
    ABI

  11. Sarlavhasiz

    Boshqa4 iqtibos
    ABI

  12. Acetylsalicylic acid interaction with Boron nitride nanostructures – A density functional analysis

    María Corazón Flores Bautista, Diego Cortés‐Arriagada, Ehsan Shakerzadeh +1

    Maqola20224 iqtibos
    ABI

  13. Adsorption of Phosgene Gas on Pristine and Copper-Decorated B<sub>12</sub>N<sub>12</sub> Nanocages: A Comparative DFT Study

    Shahid Hussain, Riaz Hussain, Muhammad Yasir Mehboob +7

    Maqola20204 iqtibos
    ABI

  14. Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach

    Masoome Sheikhi, Sadegh Kaviani, Fatemeh Azarakhshi +1

    MaqolaOchiq kirish20223 iqtibos
    ABI

  15. A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages

    Ali Shokuhi Rad, Khurshid Ayub

    Maqola20163 iqtibos
    ABI

  16. Adsorption behavior of letrozole on pure, Ge- and Si-doped C60 fullerenes: a comparative DFT study

    Afsoon Behmanesh, Farshid Salimi, Gholamreza Ebrahimzadeh Rajaei

    Maqola20203 iqtibos
    ABI

  17. The computational quantum mechanical study of sulfamide drug adsorption onto X<sub>12</sub>Y<sub>12</sub>fullerene-like nanocages: detailed DFT and QTAIM investigations

    Rahman Padash, Milad Rabbani Esfahani, Ali Shokuhi Rad

    MaqolaOchiq kirish20203 iqtibos
    ABI

  18. Sarlavhasiz

    Boshqa3 iqtibos
    ABI

  19. Is it possible to use X12Y12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug

    Rahman Padash, Ali Sobhani‐Nasab, Mahdi Rahimi-Nasrabadi +4

    Maqola20182 iqtibos
    ABI

  20. Theoretical investigation of favipiravir antiviral drug based on fullerene and boron nitride nanocages

    Kamal A. Soliman, S. Abdel Aal

    MaqolaOchiq kirish20212 iqtibos
    ABI

  21. RETRACTED: Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

    Eze A. Adindu, Obinna C. Godfrey, Eyuwa I. Agwupuye +5

    MaqolaOchiq kirish20232 iqtibos
    ABI

  22. DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C <sub>20</sub> fullerenes

    Özgür Alver, Cemal Parlak, Yunusa Umar +1

    MaqolaOchiq kirish20192 iqtibos
    ABI

  23. Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

    Fatemeh Azarakhshi

    Maqola20212 iqtibos
    ABI

  24. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  25. The Al, Ga and Sc dopants effect on the adsorption performance of B12N12 nanocluster toward pnictogen hydrides

    Samaneh Larki, Ehsan Shakerzadeh, Ernesto Chigo Anota +1

    Maqola20192 iqtibos
    ABI