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Works cited by this work

74 works

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

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  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

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  3. Self-Consistent Equations Including Exchange and Correlation Effects

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  4. 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

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

    Samuel Francis Boys, Fernando Bernardi

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

    Isabel Rozas, Ibón Alkorta, José Elguero

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

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

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  8. Atoms in molecules : a quantum theory

    Richard F. W. Bader

    Book19906 citations
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  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

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  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

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  11. Untitled

    Other4 citations
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  12. Acetylsalicylic acid interaction with Boron nitride nanostructures – A density functional analysis

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

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  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

    Article20204 citations
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  14. Adsorption behavior of letrozole on pure, Ge- and Si-doped C60 fullerenes: a comparative DFT study

    Afsoon Behmanesh, Farshid Salimi, Gholamreza Ebrahimzadeh Rajaei

    Article20203 citations
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  15. 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

    Article20203 citations
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  16. Untitled

    Other3 citations
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  17. 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

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  18. 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

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

    Kamal A. Soliman, S. Abdel Aal

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  20. 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

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

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

    Özgür Alver, Cemal Parlak, Yunusa Umar +1

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

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  24. 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

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  25. RETRACTED: Probing the Reactions of Thiourea (CH<sub>4</sub>N<sub>2</sub>S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C<sub>59</sub>X)

    Hitler Louis, Destiny E. Charlie, Ismail O. Amodu +4

    Article20222 citations
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