New article in PCCP and recognition as an Emerging Investigator

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 themed collection will be published in print later this year. The article can be found here.

Cover feature

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

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.

New paper on semiconducting cationic networks

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

New paper on self-assembled capsules in Chemistry — An Asian Journal

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.

New collaborative article in The Journal of Physical Chemistry C

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.

Nisha Mehta recognised by Presidential Honours

We are very proud of PhD student Nisha Mehta who is a 2019 recipient of the Indian National Award for the Empowerment of Persons with Disabilities in the category “Role Model”, one of India’s Presidential honours. Congratulations, Nisha, on this incredible achievement.

Congratulations on your MSc, Amy

Congratulations to Amy Hancock, who has passed all requirements to obtain an MSc in Chemistry. As part of this course, Amy spent two years in our group and conducted valuable research that we intend to publish soon. Well done, Amy!

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