• 41 Citations
  • 4 h-Index
20122016
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Research Output 2012 2016

  • 41 Citations
  • 4 h-Index
  • 6 Article
  • 1 Catalog chapter contribution
Quantum theory
Proline
quantum mechanics
Stereoselectivity
Chirality
Proline
field theory (physics)
Free energy
closures
free energy

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

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

Quantum Mechanical and ReaxFF-Based Studies of the Intramolecular Investigations on the Iminium-Enamine Conversion in a Proline Catalyzed Reaction

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 2012, Abstracts of Papers of the American Chemical Society. Vol. 243. p. COMP-259

Research output: Contribution in Book/Catalog/Report/Conference proceedingCatalog chapter contribution

Cations
Solvation
Proline
Aldehydes
Environmental impact
Proline
Molecular dynamics
Carbon
Atoms
Catalysts