The WATOC 2020 conference, delayed to 2022 due to the COVID crisis, was held in Vancouver, Canada, on July 3-8. The following contributions were made from the Hylleraas Centre:
Prof. Trygve Helgaker, Director and PI of the Centre, presented a plenary lecture entitled "Molecular Bonding, Structure and Dynamics in a Strong Magnet Field".
Res. Prof. David Balcells, PI of the Centre, presented an invited lecture entitled "Machine Learning Approaches to Transition Metal Chemistry".
Prof. Odile Eisenstein, Prof. II of the Centre, presented an invited lecture entitled "The Grignard reaction: unveiling the mechanism of a venerable reaction". Prof. Michele Cascella, PI of the Centre, is the co-author of the lecture.
Prof. Kenneth Ruud, PI of the Centre, presented an invited lecture entitled "Relativistic all-electron Dirac-Kohn-Sham calculations of solids using Gaussian-type orbitals".
Prof. Stella Stopkowicz, Prof. II of the Centre, presented an invited lecture entitled "Prediction and assignment of spectra from strongly magnetized White Dwarf stars using high-accuracy quantum chemistry".
Researcher Magnus Ringholm presented an invited communication entitled "Approximate-state response theory in Liouville space".
Posters presented by postdoctoral fellows of the Centre:
- Marius Kadek, "Band structures of 2D transition-metal dichalcogenides films from relativistic four-component Dirac--Kohn--Sham theory using all-electron Gaussian-type orbitals".
- Lukas Konecny, "Relativistic TDDFT allows prediction and interpretation of XAS spectra near heavy metal L- and M-edges".
Posters presented by PhD students of the Centre:
- Bente Sirin Barge, "Investigation of the Rate-Limiting Step in Cold-Adapted Carboxylesterase".
- Cuong Dat Do, "A Room Temperature-Stable Magnesium Electride via Ni(II) Reduction".
- Marinella de Giovanetti, "Towards an understanding of Turbo-Grignard reagents: structural information from AIMD studies".
- Hannes Kneiding, "Graph Representation Learning for Transition Metal Complexes".
- Gabriel Adolfo Gerez Sazo, "Excited states in a Multiwavelet Multiresolution DFT framework".
- Ryan Scott Wilkins, "Understanding the enthalpy-entropy balance of Chorismate Mutase enzymes using the empirical valence bond Method.
The Hylleraas Centre will organize the next edition of WATOC in Oslo in 2025, for which Trygve made a short presentation.