The Disputation will be live streamed for everyone else.
The livestream will be activated 15 minutes before the Defense starts.
Trial lecture
December 6th, 10:15 AM, Auditorium 4, Chemistry building
Trial lecture title: "How are artificial intelligence methods currently applied in chemistry and how will they change research in this domain?"
Kreeringssammendrag/Conferral summary
I sin forskningen kandidaten undersøkte bruken av egne utviklede potensialer sammen med kvante- mekaniske potensialer for å studere på litiumderivater av høy relevans i organisk kjemi. Denne kunnskapen er avgjørende for å forstå deres effekt på de viktige Grignard-reagensene og deres unike reaktivitet, noe som gjør dem mer kjemisk interessante, men utrolig komplekse.
Main research findings
Polar organometallic reagents, epitomised by organolithium and Grignard reagents, are essential tools in organic chemistry for crafting molecular structures and administering chemical processes.
However, optimising their chemical pathways and designing novel reagents is hindered by their complexity. Computational modelling presents a promising strategy in this context. While first-principles models offer utmost accuracy, they fall short of the demands of speed and precision. Recently, data-driven methods have emerged as effective alternatives that can overcome these limitations.
The presented research applies molecular dynamics using quantum mechanical and its in-house machine learning potentials to explore the multifarious heterogeneity of lithium derivatives. It characterises their complex chemical space, which is essential to understand their unique reactivity and effect on empowering the popular Grignard reagent. The work elucidates interaction patterns and effects arising in lithium-associated species, establishing them as dynamic ensembles as opposed to the traditional notion of associating any chemical species with a singular, well-defined structure. This opens up a wealth of opportunities for data-driven discoveries in the realm of liquid and disordered systems.
Candidate contact information
LinkedIn: https://www.linkedin.com/in/marinella-de-giovanetti-7449311a1/
Email: marinella.degiovanetti@kjemi.uio.no
Phone number: +47 944 47 554
Adjudication committee
Professor Hélène Gérard
Sorbonne Université, France
Professor Evert Jan Meijer
University of Amsterdam, The Netherlands
Associate Professor Håvard Jenssen
Department of Chemistry, University of Oslo, Norway
Supervisors
Professor Michele Cascella
Department of Physics, University of Oslo, Norway
Professor Odile Gita Eisenstein
Université Montpellier, France
Researcher Ainara Nova Flores
Department of Chemistry, University of Oslo, Norway
Chair of defence
Professor Harald Walderhaug
Department of Chemistry, University of Oslo, Norway