Effects of Empirical Dispersion Energy on the Geometrical Parameters and Relative Energy of a Salicylideneaniline Molecular Switch in the Solid State

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• Active

  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%
• Finished

  CÉCI – Consortium of high performance computing centers

  Champagne, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.

  1/01/18 → 31/12/22

  Project: Research

  • Density Functional Theory 100%
  • Hyperpolarizability 77%
  • Structure 68%
  • Donor 61%
  • Procedure 61%