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

Equipment

High Performance Computing Technology Platform

Facility/equipment: Technological Platform

Activities

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

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

Annual Meeting of the Doctoral School EDT-CHIM

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

8ème Journées-Rencontres des Jeunes Chimites de la SRC

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

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

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

Research Output

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

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article