期刊
CHEMICAL PHYSICS LETTERS
卷 484, 期 4-6, 页码 295-298出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.11.068
关键词
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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. (C) 2009 Elsevier B. V. All rights reserved.
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