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Defence
Date: Desember, 6th, 2024 at Department of Chemistry, "Kjemibygningen".
Trial lecture, title:
How are artificial intelligence methods currently applied in chemistry and how will they change research in this domain?
PhD thesis, title:
The multifaceted nature of lithium derivatives, and its implications for Grignard chemistry - A computational study from first-principles to machine learning
Abstract
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.
https://hdl.handle.net/10852/114750
Evaluation 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 committee
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
Professor Harald Walderhaug. Department of Chemistry, University of Oslo, Norway.
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