Theoretical and Computational Quantum Chemistry
We are excited that we could contribute computationally to this publication in Nature Communications:
S. Moggach, A. Summers, Z. Zahir, M. Hay, G. Turner, A. Riboldi-Tunnicliffe, R. Williamson , S. Boer, L. Goerigk, C. Boskovic, “Putting the Squeeze on Valence Tautomerism in Cobalt-Dioxolene Complexes” Nature Communications 2024, 15, 8922. DOI: 10.1038/s41467-024-53311-4 (open access)
Congratulations to those group members who won awards at the 2024 Graduate Researcher Conference here at the School of Chemistry:
Congratulations to Ariel Jones who published her first paper, which deals with establishing an understanding of how time-dependent DFT methods deal with noncovalent interactions in excited states. The article got published in PCCP’s 25th anniversary special issue: https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03214d
Congratulations to Ariel to be one of 3 winners of the 2024 Encouragement Award by ATA Scientific Instruments: https://www.atascientific.com.au/awards-events-training/previous-award-winners/
Welcome to Benjamin Heath, who started his 3rd-year research project with us recently.
Welcome to Quyen Nguyen who will stay with us for the next 12 months as part of her joint PhD between The University of Melbourne and KU Leuven, Belgium. Quyen works on a collaborative project and is formally a member of our group here in Melbourne and Thomas Jagau’s group in Leuven.
Congratulations to Dr Dominique Wappett for winning the poster award for best data visualisation at the Southern Eastern Theoretical Chemistry Conference in Blacksburg, Virginia. Dr Wappett recently graduated after completing her PhD in the Goerigk group and moved to Memphis to begin her postdoc in the De Yonker group. Her work on metallo-enzyme models presented on the poster was entirely based on her PhD and the related paper can be accessed as open access from: https://pubs.acs.org/doi/10.1021/acs.jctc.3c00558
Congratulations, Zahra, on successfully completing all the requirements for the PhD for your thesis entitled: “Valence Tautomerism in Cobalt-Dioxolene Complexes: A Combined Computational and Experimental Study”. Zahra’s joint computational-experimenal PhD was conducted in co-supervision with Prof. Colette Boskovic.
Congratulations to Amy and Erica for publishing their latest finding on excimer binding in The Journal of Computational Chemistry. Amy and Erica show how well some of our time-dependent double hybrids from 2021 perform. The paper also shows how to properly define their electronic ground state energies, which is currently not the case in their current ORCA implementation: https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.27351
Congratulations to Zahra for publishing her big study on correctly predicting valence tautomerism in cobalt complexes and also providing an explanation to how valence tautomerism in those complexes is impacted by solvent. The article made it into Chemical Science, which is an amazing recognition of your work, Zahra: https://pubs.rsc.org/en/Content/ArticleLanding/2024/SC/D3SC04493A
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