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Parameterization of the ReaxFF reactive force field for a proline‐catalyzed aldol reaction |
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| Authors: | Pierre O. Hubin Denis Jacquemin Laurence Leherte Daniel P. Vercauteren |
| Affiliation: | 1. Laboratoire de Physico‐Chimie Informatique (PCI), Unité de Chimie Physique Théorique et Structurale, University of Namur, Namur, Belgium;2. Laboratoire CEISAM ‐ UMR CNRS 6230, Université de Nantes, Nantes Cedex 3, France;3. Institut Universitaire de France 1, Paris Cedex 5, France |
| Abstract: | |
| Keywords: | ReaxFF Monte Carlo simulated annealing force field parameters optimization proline‐catalyzed aldol reaction |