Theoretical and Computational Quantum Chemistry
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.
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 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!
Amy Hancock won a poster prize for her poster “Assessing Noncovalent Interactions in Electronic Excited States” at this year’s conference of the Asian Pacific Association for Theoretical and Computational Chemistry (APATCC) in Sydney. APATCC conferences take place every second year and are the most important Theoretical Chemistry meetings in the Asia-Pacific. What makes this prize even more special is that this was Amy’s first conference and poster presentation. Amazing work. Congratulations!
Dr Lars Goerigk has been promoted to Senior Lecturer effective from 1 September 2019.
Congratulations to Dale Lonsdale for winning one of the poster awards at last week’s DFT2019 in Alicante, Spain. The biennial DFT conferences attract world leaders in the field and as such it is wonderful to see that Dale’s work has made such an impact.
Congratulations to Domi for publishing her first paper. Domi carefully analysed the quality of geometries and high-level, wave-function procedures for the description of enzymatically catalysed reactions. The paper concludes with recommendations on how to best treat such reactions with both high-level and density functional theory methods. It got published in The Journal of Physical Chemistry A and will form part of the Leo Radom Festschrift to celebrate his upcoming 75th birthday. The paper can be accessed here.
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