Theoretical and Computational Quantum Chemistry
We are glad to have been involved in a collaboration on semi-conducting mixed-valent coordination polymers led by the Abrahams group at the School of Chemistry with involvement of the D’Alessandro group at the University of Sydney. The article has just been published in the Journal of Materials Chemistry C and can be found here.
Our recent article on the one-electron self-interaction error that got published as part of PCCP’s inaugural Emerging Investigators Themed Collection, has been included to the journal’s 2020 Hot Article Themed Collection. This demonstrates the importance of Dale Lonsdale’s work to both developers and users of Density Functional Theory methods. The article can be found here.
Congratulations to Dale on his first paper. The article published in Physical Chemistry Chemical Physics (PCCP) deals with a yet-to-be-solved problem in Density Functional Theory (DFT), namely the one-electron selfinteraction error, and is of importance to both DFT users and developers.
The article has been included in PCCP’s inaugural “PCCP Emerging Investigators” Themed Collection and recognises Dr Lars Goerigk as an emerging investigator in the field of Physical Chemistry. The article can be found here.
Read Nisha Mehta’s inspiring story in the University of Melbourne’s newspaper “Pursuit”: https://pursuit.unimelb.edu.au/articles/my-eyesight-is-weak-but-my-vision-is-strong
Our recently published joint article on redox-active coordination polymers has been chosen as the cover feature in Eur. J. Inorg. Chem. The link to the article is here.
Welcome back, Amy Hancock. After a well-deserved break after her successful Masters project, Amy rejoined our group as a PhD student. All the best for your project.
We are happy to have helped out with computational guidance on an exciting project entitled “A Semiconducting Cationic Square-Grid Network with FeIII Centers Displaying Unusual Dynamic Behavior” led by A/Prof. Brendan Abrahams as part of our joint ARC Discovery Project and with various other local, national and international collaborators. The article can be found here
Congratulations to Nisha on her latest first-author paper. In collaboration with A/Prof. Brendan Abrahams, we published the first comprehensive computational investigation of a type of self-assembled capsules that resemble the shape of a clam and can be used to selectively sequester ions from aqueous solution. Nisha’s work unravelled the driving forces that determine the stability of such capsules. The paper can be found here.
Dr Lars Goerigk contributed to a collaborative article led by the Ngyuen and Janssens groups at KU Leuven, Belgium. The article published in The Journal of Physical Chemistry C is a joint computational-experimental exploration of the structural and magnetic properties of cationic chromium-manganese bimetallic oxide clusters, compounds that have potential in materials science applications. The article can be accessed here. This constitutes the first publication of our group in 2020.
Welcome to Haoxin Li, who joins our group for the next 6 weeks as a summer research student.
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