Unpublished conference/Abstract (Scientific congresses and symposiums)
Exploring the synergy between a priori computational intelligence and flow process development
Monbaliu, Jean-Christophe
2024SelectBio Flow Chemistry Summit 2024
 

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Keywords :
flow chemistry; computational chemistry; DFT; value-added targets; reaction prediction; guidance; corrective actions; structure reactivity relationships
Abstract :
[en] The assets of flow chemistry for (re)exploring forbidden chemistries and new process windows are now well established. However, when experimental data is lacking, developing a flow process can sometimes be cumbersome, time- and resource-intensive. This talk illustrates our efforts to lessen the experimental burden and to accelerate the development of new reactions and flow processes. Our work lies at the interface of computational chemistry and flow organic chemistry, and converges toward a quantum assistant that merges computational chemistry and machine learning. This predictive model scouts for the vast and new chemical space that flow chemistry provides. Not only will this assistant help you to decide whether your reaction is doable in flow, but it also provides the best conditions for the preparation of libraries within minutes.
Research Center/Unit :
MolSys - Molecular Systems - ULiège
Center for Integrated Technology and Organic Synthesis
Disciplines :
Chemistry
Author, co-author :
Monbaliu, Jean-Christophe  ;  Université de Liège - ULiège > Molecular Systems (MolSys)
Language :
English
Title :
Exploring the synergy between a priori computational intelligence and flow process development
Publication date :
2024
Event name :
SelectBio Flow Chemistry Summit 2024
Event organizer :
SelectBio
Event date :
25-26 mars 2024
By request :
Yes
Audience :
International
Available on ORBi :
since 05 May 2024

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