• 33 Citations
  • 3 h-Index
20122016
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Research Output 2012 2016

  • 33 Citations
  • 3 h-Index
  • 6 Article
  • 1 Catalog chapter contribution
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Article
2016
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
2014

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
2013
Proline
Molecular dynamics
Carbon
Atoms
Catalysts
2012
Quantum theory
Proline
quantum mechanics
Stereoselectivity
Chirality