Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes

Anitha Ramraj, Ian H. Hillier, Mark A. Vincent, Neil A. Burton

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The accuracy of the semiempirical molecular orbital method PM3 with dispersive corrections (PM3-D, PM3-D*), for computing the interaction energy of nucleic acid bases with graphene and single-wall carbon nanotubes has been assessed by comparison with dispersion corrected density functional theory (DFT-D) and with MP2 data. This semiempirical approach is shown to be considerably more accurate and cost effective than many pure density functionals. © 2009 Elsevier B.V. All rights reserved.
    Original languageEnglish
    Pages (from-to)295-298
    Number of pages3
    JournalChemical Physics Letters
    Volume484
    Issue number4-6
    DOIs
    Publication statusPublished - 7 Jan 2010

    Keywords

    • noncovalent interactions
    • full range
    • biomolecules
    • complexes
    • functionals
    • dispersion

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