Search results for: HYPERPOLARIZABILITIES

• Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties

  Publication

  • J. Guthmuller
  • B. Champagne
  • F. Perreault
  • A. Soldera

  - Journal of Physical Chemistry C - Year 2012

  ABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...

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• Optoelectronic properties of curved carbon systems

  Publication

  • S. Armaković
  • S. Armaković
  • S. Kozieł

  - CARBON - Year 2017

  Systematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...

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