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

Project: PHD

Project Details

StatusFinished
Effective start/end date1/10/12 → 1/10/16
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Research Output

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

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 1 Jan 2016, In : Theoretical Chemistry Accounts. 135, 1, p. 1-10 10 p., 16.

Research output: Contribution to journal › Article

    • Quantum Mechanical Investigations on the Role of Neutral and Negatively Charged Enamine Intermediates in Organocatalyzed Reactions

    Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 15 Apr 2014, In : Chemical physics. 434, p. 30 - 36 7 p.

    Research output: Contribution to journal › Article

    • Theoretical Investigation of the Mechanism of an Iminium-Enamine Conversion in a Proline-Catalyzed Aldol Reaction Using the ReaxFF Reacting Force Field

    Hubin, P., Leherte, L. & Vercauteren, D., Mar 2013, In : Chimie nouvelle. 112, p. 7-10 4 p.

    Research output: Contribution to journal › Article

    • Activities

    • 4 Participation in conference

    Annual Meeting of the Doctoral School EDT-CHIM

    Pierre Hubin (Contributor)

    4 Dec 2015

    Activity: Participating in or organising an event types › Participation 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 types › Participation in conference

    8ème Journées-Rencontres des Jeunes Chimites de la SRC

    Pierre Hubin (Contributor)

    2 Apr 2015

    Activity: Participating in or organising an event types › Participation in conference

    Equipment

    High Performance Computing Technology Platform

    Benoît Champagne (Manager)

    Technological Platform High Performance Computing

    Facility/equipment: Technological Platform

    • Student Theses

    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 types › Doctor 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 types › Master in Chemistry