Density functional theory investigation of the electronic and optical properties of metallo-phthalocyanine derivatives

Search results

• Finished

  CÉCI – Consortium of high performance computing centers

  CHAMPAGNE, B. (PI), Lazzaroni, R. (PI), Geuzaine , C. (CoI), Chatelain, P. (CoI) & Knaepen, B. (CoI)

  1/01/18 → 31/12/22

  Project: Research

  • nonlinear problems 100%
  • investigations 67%
  • Density Functional Theory 61%
  • density functional method 61%
  • optical properties 54%

• Density Functional Theory Study of 1,3-Dipolar Cycloadditions Reactions

  Champagne, B. (PI) & Adjieufack, A. I. (PI)

  1/11/17 → 31/12/20

  Project: Research

  • investigations 100%
  • density functional method 83%
  • reaction mechanisms 70%
  • atoms 66%
  • thermodynamics 66%