Origin of the surface-induced first hyperpolarizability in the C ₆₀/SiO₂ system: SCC-DFTB insight

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  PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)

  Champagne, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.

  1/04/12 → 30/09/17

  Project: Research

  • Hyperpolarizability 100%
  • Molecule 72%
  • Procedure 62%
  • Density Functional Theory 51%
  • Structure 44%

• consortium des équipements de calcul intensif

  Champagne, B.

  1/01/11 → 31/12/22

  Project: Research

  • Molecule 100%
  • Procedure 91%
  • Structure 88%
  • Hyperpolarizability 88%
  • Graphene 67%

• TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN

  BONIFAZI, D., Champagne, B., FORENSI, S., SEGERIE, A. & Melinte, S.

  1/09/09 → 31/08/14

  Project: Research

  • Hyperpolarizability 100%
  • Procedure 36%
  • Third-Order Nonlinear Optical Property 25%
  • Density Functional Theory 24%
  • Structure 23%