Assessing density functional theory approaches for predicting the structure and relative energy of salicylideneaniline molecular switches in the solid state

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• 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%

• ARC 15/20-068: Improving the Photochromism and Thermochromism in the Solid State by Co-crystallization : an Integrated Physico-chemical Approach

  Champagne, B., Wouters, J. & Leyssens, T.

  1/09/15 → 31/12/20

  Project: Research

  • Solid 100%
  • Structure 82%
  • Enol 65%
  • Energy 59%
  • Co Crystallization 52%

• Subvention - Professeur de recherche Francqui

  Nakano, M. & Castet, F.

  1/09/12 → 31/12/15

  Project: Research

  • Hyperpolarizability 100%
  • Structure 66%
  • Nonlinear Optical Property 65%
  • Hyper Rayleigh Scattering 46%
  • Second-Order Nonlinear Optical Property 44%

• Theoretical study of the thermochromism of organic compounds in the crystalline solid state

  Quertinmont, J. & Champagne, B.

  1/01/16 → …

  Project: PHD

  • Energy 100%
  • Density Functional Theory 96%
  • Solid 85%
  • Structure 85%
  • Density Functional Theory Approaches 42%