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42 ta ish

Ish: Influence of encapsulated transition metal atoms on the hydrophilic properties of C84 fullerene: A computational study

  1. Molecular dynamics with coupling to an external bath

    Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren +2

    Maqola198434 iqtibos
    ABI

  2. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

    B. Hourahine, Bálint Aradi, Volker Blüm +36

    Maqola202014 iqtibos
    ABI

  3. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

    Marcus Elstner, D. Porezag, G. Jungnickel +5

    Maqola199812 iqtibos
    ABI

  4. Endohedral metallofullerenes

    Hisanori Shinohara

    Maqola20004 iqtibos
    ABI

  5. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

    Andreas Klamt, Gerrit Schüürmann

    Maqola19934 iqtibos
    ABI

  6. Antibacterial Activity of Fullerene Water Suspensions:  Effects of Preparation Method and Particle Size

    Delina Y. Lyon, Laura K. Adams, Joshua C. Falkner +1

    Maqola20064 iqtibos
    ABI

  7. The atomic simulation environment—a Python library for working with atoms

    Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist +31

    Maqola20173 iqtibos
    ABI

  8. Carbon Nanostructures, Nanolayers, and Their Composites

    Nikola Slepičková Kasálková, Petr Slepička, Václav Švorčı́k

    Sharh maqola20213 iqtibos
    ABI

  9. Fullerene C60 as a multifunctional system for drug and gene delivery

    Alejandro Montellano López, Tatiana Da Ros, Alberto Bianco +1

    Maqola20112 iqtibos
    ABI

  10. C<sub>60</sub> in Water:  Nanocrystal Formation and Microbial Response

    John D. Fortner, Delina Y. Lyon, Christie M. Sayes +9

    Maqola20052 iqtibos
    ABI

  11. Antioxidant Properties of Fullerene Derivatives Depend on Their Chemical Structure: A Study of Two Fullerene Derivatives on HELFs

    Vasilina A. Sergeeva, Olga A. Kraevaya, Elizaveta S. Ershova +10

    Maqola20192 iqtibos
    ABI

  12. Classical and Quantum Dynamics in Condensed Phase Simulations

    Boshqa19982 iqtibos
    ABI

  13. B<sub>12</sub>N<sub>12</sub> structures (pristine, isomer and doped with carbon) for drug delivery: the case of the acetylsalicylic acid

    María Corazón Flores Bautista, João Conde, Alejandro Rodríguez-Juárez +1

    Maqola20252 iqtibos
    ABI

  14. Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes

    Shakhrizoda Matnazarova, Umedjon Khalilov, Maksudbek Yusupov

    MaqolaCarbon Nanotubes in CompositesMolecular Simulation20231 iqtibos
    ABI

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