Disputation: Lluís Artús Suàrez
MSc. Lluís Artús Suàrez at the Department of Chemistry, Faculty of Mathematics and Natural Sciences, is defending the thesis «Computational study on the deaminative hydrogenation of amides catalyzed by base metal complexes» for the degree of Philosophiae Doctor.
Due to the ongoing Pandemic, the Disputation will be held digital using Zoom. The Chair of Defence will lead the Disputation and the Defence technician will solve technical issues.
Ex auditorio questions: The Chair of Defence will invite the audience to ex auditorio questions. These can be asked orally, by clicking "Participants - Raise hand" in the Zoom menu. The Zoom-host will grant you to speak in the meeting.
19th. of May 2021 at 10.30 AM, Zoom
Title:"Machine learning in computational chemistry"
Kandidaten har belyst reaksjonsmekanismene for den deaminative hydrogeneringen av amider med basismetallkatalysatorer. Senere har han brukt dem til å korrekt forutsi nye bedre katalysatorer.
Main research findings
Catalytic hydrogenation of amides could be an excellent option for the green atom efficient formation of alcohols and amines. However, the low reactivity of amides has been a big drawback for this reaction. In the last decade, the emergence of bifunctional catalysts for hydrogenation reactions improved the conditions for amide hydrogenation and made them feasible on larger scales. Still, the reaction mechanisms remained underinvestigated. In the course of his PhD studies, the candidate has elucidated the reaction mechanisms and bottlenecks by computational simulations at a quantum scale. With that information, the candidate proposed new catalysts that avoided such bottlenecks. Later, experimental studies proved the increased performance of the predicted catalysts.