Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups

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• 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%

• 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%

• Elaboration of quantum chemistry methods for the simulation and the interpretation of nonlinear vibrational signatures of functionalized surfaces

  TETSASSI FEUGMO, C. G. & Champagne, B.

  1/10/11 → 31/12/18

  Project: PHD

  • Sum-Frequency Generation 100%
  • Group 60%
  • Molecular Structure 50%
  • First Principle 50%
  • Silicon Dioxide 50%

• 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%