Theoretical and Computational Quantum Chemistry
Welcome to Zahra and Julius. Zahra joins us temporarily for a collaborative PhD project with Colette Boskovic’s group. Julius will be here for three months and is one of the first three German students that participate in a new exchange program between the Chemistry departments of Melbourne and Humboldt Universities.
The collaborative project with the Ritchie and other groups recently published in JACS is now features on the supplementary cover.
Welcome to Michael Dardis who explores what it is like to be a Theoretical Chemist as part of his 6-week CHEM30013 research project.
Welcome to Le Nhan Pham, a visiting PhD student from KU Leuven in Belgium, who joins our group for four months.
Our recent work on double-hybrid density functional theory made it into PCCP’s “2018 Hot Articles” collection. Well done, Nisha and Marcos. The article can be found here.
Congratulations to Nisha on her first first-author article and to Marcos on his first article as member of the Goerigk group.
Our article published in Physical Chemistry Chemical Physics, addresses the every-growing and confusing ‘zoo’ double-hybrid DFT methods. In particular, we have a look at the two main developmental strategies, semi-empirical and non-empirical double hybrids, and show that the first clearly outperform the latter. Our findings are not only insightful for the important DFT user community, but they seriously question current trends among the method developers and inspire changes of the current developmental strategies.
Our article can be found here.
We contributed to a recently published article in the Journal of the American Chemical Society. Under the leadership of Dr Chris Ritchie from the School of Chemistry, The University of Melbourne, this international collaborative project explored new compounds whose properties can be switched “on” or “off” by visible light opening a route to potentially new technological applications. link to the article
We recently published a new paper in The Journal of Physical Chemistry A that sheds light into a specific variation of double-hybrid density functionals, so-called orbital-optimised double hybrids. While initial studies hinted at a great potential of this new variation, our more detailed analysis shows that the story is not as simple as some may have inititially thought. This new insight shows that the current double hybrids highlighted in our recent, large GMTKN55 benchmark study are still the best choice for computational chemistry applications.
Congratulations to Asim on the occasion of his first first-author paper.
A. Najibi, L. Goerigk, “A comprehensive assessment of the effectiveness of orbital optimization in double-hybrid density functionals in the treatment of thermochemistry, kinetics, and noncovalent interactions“, The Journal of Physical Chemistry A 2018, published online. DOI: 10.1021/acs.jpca.8b04058
Lars Goerigk was chosen as one of two early- to mid-career researchers to attend Science at the Shine Dome 2018 sponsored by the Faculty of Science.
Science at the Shine Dome is an annual event run by the Australian Academy of Science. It will be a unique opportunity for ECRs to engage with some of Australia’s most influential scientists, the Chief Scientist of Australia, government representatives, politicians, and the media.
Welcome to Amy Hancock, who joined our group from The University of Adelaide as a Masters of Science student. All the best for your studies, Amy.
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