Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems

Résultats de recherche

• Terminé

  Quantum chemical design of open-shell nonlinear optical materials

  CHAMPAGNE, B. (Responsable du Projet), SEIDLER, T. (Responsable du Projet), DE WERGIFOSSE, M. (Responsable du Projet) & Nakano, M. (Responsable du Projet)

  1/04/14 → 31/12/21

  Projet: Recherche

  • shells 100%
  • Hyperpolarizability 91%
  • nonlinear problems 67%
  • optical properties 50%
  • Third-Order Nonlinear Optical Property 37%

• Functional Supramolecular Systems (IUAP No. P7/5) – Modeling the nonlinear optical properties of functionalized surfaced and complex systems

  NENON, S. (Responsable du Projet) & CHAMPAGNE, B. (Co-investigateur)

  1/06/12 → 31/12/13

  Projet: Projet de thèse

  • shells 100%
  • nonlinear problems 84%
  • optical properties 68%
  • Nonlinear Optical Property 63%
  • Hyperpolarizability 63%

• consortium des équipements de calcul intensif

  Champagne, B. (Co-investigateur)

  1/01/11 → 31/12/22

  Projet: Recherche

  • nonlinear problems 100%
  • Hyperpolarizability 84%
  • simulation 81%
  • molecules 76%
  • investigations 63%