Theoretical and Computational Quantum Chemistry
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.
Welcome to Shebual Sebastian Antony Selvan, our newest PhD student.
Lars Goerigk has joined the Editorial Board of Physical Chemistry Chemical Physics (PCCP) as an Associate Editor.
Welcome to Emily Green who’d like to know what life as a computational chemist is like. She joined our group for her 6-week chemical research project in third year.
Welcome back, Erica Giudici. Erica did a third-year project with us and now she’s back for a joint computational-experimental Masters project with the experimental part done in Prof. Uta Wille’s group.
Welcome back to Vaughan Riley. After doing his third-year research project with us last year, he rejoined the group today for his Masters. Glad to have you back.
Goodbye to Tobias Loeff, who was a group member for 10 months as part of an exchange Masters program with the University of Edinburgh. His project was excellent and a paper will be written shortly. Congratulations on your Masters degree and all the best for your PhD in Oxford.
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