Theoretical and Computational Quantum Chemistry
Congratulations to Amy Hancock for winning a poster prize in the Physical Chemistry section of this year’s RACI National Congress in Brisbane. Read about Amy’s award-winning work for free here: https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra01703b
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!
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.
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
Our 2020 article below has been identified as a top cited article in 2020-2021 by the Journal of Computational Chemistry:
A 2021 article by our group has recently been highlighted in a new virtual issue by The Journal of Physical Chemistry A entitled “A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry”.The link to the virtual issue can be found here. The link to the article here.
The Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) awards the 2022 Pople Medal to Dr Lars Goerigk for his contributions to the accurate treatment of ground and excited states with Density Functional Theory and the development of accurate and robust time-dependent double-hybrid density functionals for electronic excitation energies. The Pople Medal—named after the 1998 Nobel Prize in Chemistry laureate, late Sir John A. Pople— is the highest award for a theoretical or computational chemist in the Asia-Pacific under the age of 45. Dr Goerigk is only the third Australian to win this award. He will be formally presented the medal during a plenary lecture at the next APATCC meeting in Vietnam in 2023.
Dr Lars Goerigk has been elected as one of six new members of the RACI’s Diversity & Inclusion Committee.
Congratulations to Nisha for passing all examinations for her PhD thesis “Exploring the applicability of Density Functional Theory approximations”. Nisha has contributed in various areas and you can find a list of her successful publications here. Nisha is the 3rd student to graduate with a PhD from this group. Well done!
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