Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations

M. Kaukonen, A. Gulans, P. Havu, E. Kauppinen

Research output: Contribution to journalArticleScientificpeer-review

26 Citations (Scopus)
Original languageEnglish
Pages (from-to)652-658
JournalJOURNAL OF COMPUTATIONAL CHEMISTRY
Volume33
Issue number6
DOIs
Publication statusPublished - 2012
MoE publication typeA1 Journal article-refereed

Keywords

  • carbon nanotubes
  • DFT
  • force filed
  • molecular mechanics
  • van der Waals

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