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Search for "quantum-chemical modeling" in Full Text gives 2 result(s) in Beilstein Journal of Nanotechnology.

Effect of the fluorination technique on the surface-fluorination patterning of double-walled carbon nanotubes

  • Lyubov G. Bulusheva,
  • Yuliya V. Fedoseeva,
  • Emmanuel Flahaut,
  • Jérémy Rio,
  • Christopher P. Ewels,
  • Victor O. Koroteev,
  • Gregory Van Lier,
  • Denis V. Vyalikh and
  • Alexander V. Okotrub

Beilstein J. Nanotechnol. 2017, 8, 1688–1698, doi:10.3762/bjnano.8.169

Graphical Abstract
  • possibility of different patterning of carbon surfaces through choosing the fluorination method. Keywords: double-walled carbon nanotubes; fluorination; NEXAFS; quantum-chemical modeling; Introduction Even after surface chemical functionalization, due to their inner shell double-walled carbon nanotubes
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Published 15 Aug 2017

Silicon and germanium nanocrystals: properties and characterization

  • Ivana Capan,
  • Alexandra Carvalho and
  • José Coutinho

Beilstein J. Nanotechnol. 2014, 5, 1787–1794, doi:10.3762/bjnano.5.189

Graphical Abstract
  • solvents, and other multi-scale phenomena. In this review, however, we will concentrate on quantum-chemical modeling at the nanoscale. III.1 The Hamiltonian and the many-body problem The greatest challenge associated with modeling NCs is the huge number of atoms required for the model to meet the sizes of
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Published 16 Oct 2014
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