New paper in Chemical Science

We have contributed to a new Edge Article in Chemical Science on a new photo-switchable molecular capsule. The work has been led by Dr Chris Ritchie from Monash University and involves several national and international collaborators with us providing QM insights. The article can be found here.

Highly cited article in The Journal of Chemical Physics

Congratulations to Dr Lars Goerigk and his former PhD student Dr Marcos Casanova-Páez for having a publication from 2020 recognised as highly cited article by The Journal of Chemical Physics. The article is part of the journal’s “65 Years of Electron Transfer” special issue and investigated Density Functional Theory methods for their ability to provide a balanced description to both singlet and triplet excited states. Methodologies developed by the Goerigk Group turned out to be the most robust, making them attractive to treating problems such as singlet-fission: https://aip.scitation.org/doi/abs/10.1063/5.0018354

Welcome, Tobias

Welcome to our newest group member, Tobias Loeff, who joined us as an exchange student from The University of Edinburgh to work on his Masters project here.

Dr Nisha Mehta wins Masson Award for best PhD thesis

Congratulations to former PhD student Dr Nisha Mehta, now a postdoc in Prof. Jan (Gershom) Martin’s group at the Weizmann Institute for Science in Israel, for winning an inaugural 2022 Masson Award for the best PhD thesis in the School of Chemistry. Nisha’s old group profile can be found here and the therein listed articles constituted the foundation of her excellent thesis. Well done, Nisha. We’re proud of you!

First analysis of open-shell excitations with double hybrids

In the first thorough investigation of time-dependent double hybrids for doublet-doublet excitations, we could show that some of  methods developed last year for closed-shell excitations came out on top, outperforming lower rungs on Jacob’s Ladder.  You can find our open-access article here. Congratulations, Josh, on your first paper. And congratulations, Marcos, on another paper.

Recognition in Emerging Investigators series

The open-access journal RSC Advances, published by the Royal Society of Chemistry, has recognised Dr Lars Goerigk as an Emerging Investigator in a themed collection of the same name. The invited article was first-authored by Dr Goerigk’s PhD student Amy Hancock and deals with the description of noncovalent interactions in excited states with modern time-dependent Density Functional Theory methods. It demonstrates shortcomings of current approaches and provides a perspective for future developments in this field. The article can be found here: https://doi.org/10.1039/D2RA01703B

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