Accessing the Free Energy Profile of a Ring Closure in a Proline-Catalyzed Reaction Using a Reactive Force Field

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• Finished

  Investigation of proline-catalyzed aldol reactions using a reactive force field

  HUBIN, P. (Researcher), Vercauteren, D. (PI) & Jacquemin, D. (CoI)

  1/10/12 → 1/10/16

  Project: PHD

  • proline 100%
  • Proline 90%
  • investigations 80%
  • quantum mechanics 53%
  • molecules 53%

• PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)

  CHAMPAGNE, B. (CoI), De Vos, D. (PI), Van der Auweraer, M. (CoI), Jérôme, C. (CoI), Lazzaroni, R. (CoI), Marin, G. (CoI), Jonas, A. (CoI), Du Prez, F. (CoI), Vanderzande, D. (CoI), Van Tendeloo, G. (CoI), Van Speybroeck, V. (CoI), NENON, S. (Researcher) & STAELENS, N. (Researcher)

  1/04/12 → 30/09/17

  Project: Research

  • Hyperpolarizability 100%
  • nonlinear problems 79%
  • molecules 51%
  • Density Functional Theory 33%
  • optical properties 32%

• consortium des équipements de calcul intensif

  Champagne, B. (CoI)

  1/01/11 → 31/12/22

  Project: Research

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