Theoretical and Computational Quantum Chemistry
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.
Congratulations to Domi for publishing her new MME55 set in JCTC. The paper describes the development of the first comprehensive benchmark set for metalloenzyme reactions and also includes an in-depth analysis of common and modern Density Functional Theory approaches. The recommendations can be used in computational research involving metalloenzymes and we hope that our recommendations allow for improved outcomes in such studies. The article has been published as open-access and can be found here.
We are please to have contributed to this study led by the Abrahams group, which was published in the themed collection “Fundamentals and Applications of Functional Framework Materials” in the Journal of Materials Chemistry C: “Electrical conductivity and DFT investigations of a 2D CuI-TCNQII− framework”, DOI: 10.1039/D3TC03237J.
Congratulations to Ariel Jones for winning two prizes at the RACI Physical Chemistry Division Student Conference in Katoomba: best talk as voted by academics and best talk as voted by students.
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