Theoretical and Computational Quantum Chemistry
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
Welcome to Moss Cowcher who just joined us as a Masters student.
Congratulations, Domi, on successfully completing all the requirements for the PhD for your thesis entitled: “Effectively Benchmarking Density Functional Theory Methods for Models of Enzymatically Catalysed Reactions”.
Update (16 Feb 2024) : Domi will move to the University of Memphis to commence a postdoc in the DeYonker lab in April. Congratulations and all the best
Congratulations to Ariel Jones who won the prize for best talk at the 2024 Summer School organised by the Australian Mathematical Sciences Institute in Canberra. Her talk had the title “Assessing computational chemistry: do current methods account for excited-state non-covalent interactions?”
Congratulations to Domi on her latest paper on DLPNO-CCSD(T1) extrapolation techniques for enzyme models and their impact on DFT benchmarking, which got published in The Journal of Physical Chemistry A as part of the Krishnan Raghavachari Festschrift: https://pubs.acs.org/doi/10.1021/acs.jpca.3c05086
Congratulations to Haseena for winning the best poster prize at the Victorian Inorganic Chemistry Symposium. Her poster entitled “Exploring Valence Tautomerism in Cobalt Complexes of Bidentate Mixed Donor (N,O) Redox-Active Ligands” showcased her work to date as part of her joint experimental-computational work in the Boskovic and Goerigk groups.
Number of posts found: 155