Theoretical and Computational Quantum Chemistry
Welcome back to Dominique Wappett and Dale Lonsdale, who both rejoined my group as Masters students, as well as to Asim Najibi, who — after his successful First-Class Honours thesis — will embark on a new PhD project.
Our recent collaborative efforts with the Ritchie and O’Hair groups have been published in Angewandte Chemie.
We present a novel way of synthesising Mo-V polyanions, which had not been experimentally accessible before, by using microwaves. Our quantum-chemical calculations were important in understanding the resulting structures and their distribution.
English version in Angewandte Chemie International Edition: DOI: 10.1002/anie.201608589
German version in Angewandte Chemie: DOI: 10.1002/ange.201608589
Congrats to Asim Najibi for winning the poster prize at the Australian Symposium on Computational Chemistry in Perth.
Well done!
Our benchmark study on inversion and racemization barriers is now available as Open Access. It is the first thorough QM benchmark study looking at these processes in detail. http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2016-0290
Contragulations to Asim Najibi for winning the Pawsey Supercomputing Centre Travel Award to attend the Australian Symposium on Computational Chemistry in Perth on 1-2 December 2016. The symposium will be held in honour of distinguished quantum chemists Prof. Leo Radom (The University of Sydney) and Prof. Jan Martin (Weizmann Institute of Science, Israel) and thanks to the award, Asim will have the opportunity to meet some of the best people in the field of Theoretical and Computational Quantum Chemistry.
Welcome to Ms Marina Jansen from the University of Münster, Germany, who joined us as a visiting student for the next couple of months.
Welcome to Ms Dominique Wappett and Mr Dale Lonsdale who have joined our group for their 3rd-year research projects.
Our new paper on inversion and racemization barrier heights has been published as a just-in manuscript. Later this year, it will be published in a special issue of the Canadian Journal of Chemistry to honour Profs. Russel Boyd and Arvi Rauk. you can find the paper here
Goodbye to Dr Yanling Si, Dr Guochun Yang and Mr Viki Kumar Prasad.
Drs. Si and Yang have returned to their respective home institutions at Jilin Agriculatural and Northeast Normal Universities, China, while Mr Prasad will relocated to Canada soon to undertake his PhD research in the group of A/Prof. Gino DiLabio at the University of British Colombia. Good luck, everyone, with your future research.
Drs. Chris Ritchie and Lars Goerigk from the School of Chemistry in collaboration with Chemistry alumnus Dr Kerwyn Alley have successfully conducted a workshop entitled “Chemistry in action through light” with selected year-11 students at Nossal High School in Berwick. The workshop allowed students to get a glimpse of real-life chemical research by investigating how light can induce changes in molecular structures and in their colours. The workshop introduced the students to both experimental and computational chemistry techniques, the latter being a completely unexplored territory for high-school students. This workshop has been funded by the Dean of Science’s Engagement Seed Funding and shows our ongoing commitment to engaging with local schools to bring our research closer to the chemists of the future. More on this workshop, including the students’ overwhelmingly positive feedback, can be found on pages 10-11 in Nossal High School’s newsletter.
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