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85 ta ish

Ish: Assessment of the adsorption mechanism of amantadine drug onto pristine, Si- and Ge-doped Al12N12, and Al12P12 nanocages: A comparative DFT study

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

    Samuel Francis Boys, Fernando Bernardi

    Maqola197025 iqtibos
    ABI

  2. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

    Timo Koopmans

    Maqola193412 iqtibos
    ABI

  3. Electrophilicity Index

    Robert G. Parr, László von Szentpály, Shubin Liu

    Maqola19999 iqtibos
    ABI

  4. Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study

    Shamsa Bibi, Shafiq urRehman, Laryeb Khalid +5

    Maqola20224 iqtibos
    ABI

  5. AlN and AlP doped graphene quantum dots as novel drug delivery systems for 5-fluorouracil drug: Theoretical studies

    Morteza Vatanparast, Zahra Shariatinia‬

    Maqola20184 iqtibos
    ABI

  6. Boron nitride nanocluster as a carrier for lomustine anticancer drug delivery: DFT and thermodynamics studies

    Elnaz Golipour-Chobar, Farshid Salimi, Gholamreza Ebrahimzadeh Rajaei

    Maqola20204 iqtibos
    ABI

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

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

    Maqola20224 iqtibos
    ABI

  8. Understanding the molecular mechanism associated with reversal of oral submucous fibrosis targeting hydroxylysine aldehyde-derived collagen cross-links

    Raghu Radhakrishnan, SmithaSammith Shetty, Mohit Sharma +3

    Sharh maqola20213 iqtibos
    ABI

  9. Exploring the potential use of pristine and metal-encapsulated B36N36 fullerenes in delivery of β-lapachone anticancer drug: DFT approach

    Aref Gholami, Ehsan Shakerzadeh, Ernesto Chigo Anota

    Maqola20233 iqtibos
    ABI

  10. Theoretical study on the phenylpropanolamine drug interaction with the pristine, Si and Al doped [60] fullerenes

    Morteza Moradi, Milad Nouraliei, Reza Moradi

    Maqola20163 iqtibos
    ABI

  11. Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD

    Maedeh Kamel, ‪Heidar Raissi, Ali Morsali +1

    Maqola20173 iqtibos
    ABI

  12. 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

  13. 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

    Maqola20203 iqtibos
    ABI

  14. DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

    Md. Rakib Hossain, Md. Mehade Hasan, Maliha Nishat +4

    Maqola20203 iqtibos
    ABI

  15. Understanding delivery and adsorption of Flutamide drug with ZnONS based on: Dispersion-corrected DFT calculations and MD simulations

    P. Niknam, Saeed Jamehbozorgi, Mahyar Rezvani +1

    Maqola20213 iqtibos
    ABI

  16. Sarlavhasiz

    Boshqa3 iqtibos
    ABI

  17. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  18. Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II

    Mohamed E. Elshakre, Mahmoud A. Noamaan, H. Moustafa +1

    Maqola20202 iqtibos
    ABI

  19. Update 1 of: Electrophilicity Index

    Pratim Kumar Chattaraj, Debesh R. Roy

    Sharh maqola20072 iqtibos
    ABI

  20. Update of the AIM2000‐Program for atoms in molecules

    Friedrich Biegler‐König, Jens Schönbohm

    Maqola20022 iqtibos
    ABI

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

    Ali Shokuhi Rad, Khurshid Ayub

    Maqola20162 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

    Maqola20192 iqtibos
    ABI

  23. Theoretical investigation of thioguanine isomers anticancer drug adsorption treatment on B<sub>12</sub>N<sub>12</sub> nanocage

    Motahareh Noormohammadbeigi, Saeedeh Kamalinahad, Farhad Izadi +2

    Maqola20192 iqtibos
    ABI

  24. Adsorption behavior of 5-aminosalicylic acid drug on the B12N12, AlB11N12 and GaB11N12 nanoclusters: A comparative DFT study

    Hang Zhu, Chengfei Zhao, Qihong Cai +2

    Maqola20202 iqtibos
    ABI

  25. Adsorption properties study of boron nitride fullerene for the application as smart drug delivery agent of anti-cancer drug hydroxyurea by density functional theory

    Hong Xu, Xianxian Tu, Guohong Fan +3

    Maqola20202 iqtibos
    ABI