• 31 Citations
  • 3 h-Index
20122016
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  • 39 Similar Profiles
Proline Chemical Compounds
Molecular dynamics Chemical Compounds
Proton transfer Chemical Compounds
Quantum theory Chemical Compounds
Molecules Chemical Compounds
field theory (physics) Physics & Astronomy
Chromophores Chemical Compounds
Parameterization Chemical Compounds

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Projects 2012 2016

Research Output 2012 2016

  • 31 Citations
  • 3 h-Index
  • 6 Article
  • 1 Catalog chapter contribution
Proline
field theory (physics)
Free energy
closures
free energy

Parameterization of the ReaxFF Reactive Force Field for a Proline-Catalyzed Aldol Reaction

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 4 Sep 2016, In : Journal of Computational Chemistry. 37, 29, p. 2564-2572 9 p.

Research output: Contribution to journalArticle

Force Field
Parameterization
Simulated annealing
Set theory
Proline

Investigation of ESIPT in a panel of chromophores presenting N-H⋯N intramolecular hydrogen bonds

Hubin, P. O., Laurent, A. D., Vercauteren, D. P. & Jacquemin, D., 14 Dec 2014, In : Physical Chemistry Chemical Physics. 16, 46, p. 25288-25295 8 p.

Research output: Contribution to journalArticle

Proton transfer
Chromophores
Excited states
chromophores
Hydrogen bonds
Cations
Solvation
Proline
Aldehydes
Environmental impact
Proline
Molecular dynamics
Carbon
Atoms
Catalysts

Activities 2012 2015

  • 5 Participation in conference
  • 1 Participation in workshop, seminar, course

Annual Meeting of the Doctoral School EDT-CHIM

Pierre Hubin (Contributor)
4 Dec 2015

Activity: Participating in or organising an event typesParticipation in conference

CCP5 Workshop: Reactive Force Fields From Development and Implementation to Applications

Pierre Hubin (Contributor)
14 Sep 2015

Activity: Participating in or organising an event typesParticipation in conference

8ème Journées-Rencontres des Jeunes Chimites de la SRC

Pierre Hubin (Contributor)
2 Apr 2015

Activity: Participating in or organising an event typesParticipation in conference

Annual meeting IAP-PAI P6/27

Pierre Hubin (Participant)
29 Nov 201230 Nov 2012

Activity: Participating in or organising an event typesParticipation in workshop, seminar, course

Journee Scientifique Annuelle de la Societe Royale de Chimie (SRC)

Pierre Hubin (Contributor)
Oct 2012

Activity: Participating in or organising an event typesParticipation in conference

Thesis

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

Author: Hubin, P., 26 Oct 2016

Supervisor: Vercauteren, D. (Supervisor), Jacquemin, D. (External person) (Co-Supervisor), Champagne, B. (President), Harvey, J. (External person) (Jury), Lanners, S. (Jury) & Hénin, J. (External person) (Jury)

Student thesis: Doc typesDoctor of Sciences

ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction

Author: Hubin, P., 2012

Supervisor: Vercauteren, D. (Supervisor), Leherte, L. (Co-Supervisor) & Jacquemin, D. (External person) (Co-Supervisor)

Student thesis: Master typesMaster in Chemistry