Theoretical and Computational Quantum Chemistry
A 2021 article by our group has recently been highlighted in a new virtual issue by The Journal of Physical Chemistry A entitled “A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry”.The link to the virtual issue can be found here. The link to the article here.
The Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) awards the 2022 Pople Medal to Dr Lars Goerigk for his contributions to the accurate treatment of ground and excited states with Density Functional Theory and the development of accurate and robust time-dependent double-hybrid density functionals for electronic excitation energies. The Pople Medal—named after the 1998 Nobel Prize in Chemistry laureate, late Sir John A. Pople— is the highest award for a theoretical or computational chemist in the Asia-Pacific under the age of 45. Dr Goerigk is only the third Australian to win this award. He will be formally presented the medal during a plenary lecture at the next APATCC meeting in Vietnam in 2023.
Dr Lars Goerigk has been elected as one of six new members of the RACI’s Diversity & Inclusion Committee.
Congratulations to Nisha for passing all examinations for her PhD thesis “Exploring the applicability of Density Functional Theory approximations”. Nisha has contributed in various areas and you can find a list of her successful publications here. Nisha is the 3rd student to graduate with a PhD from this group. Well done!
Goodbye to Dr Asim Najibi who recently left the group after finishing his PhD to take up a position with a Comp Chem company. All the best for your future, Asim.
Congratulations to Marcos for passing all examinations for his PhD thesis “Development and Assessment of new Time-Dependent Long-Range Corrected Double-Hybrid Density Functionals for Excited States”. His accurate TD-DFT methods can be used in ORCA5. Find a list of Marcos publications here. Marcos is the 2nd student to graduate with a PhD from this group. Well done!
Congratulations to Zahra’s first paper of her PhD in joint authorship with Jett Janetzki, Colette Boskovic and others.
This is a wonderful joint computational-experimental paper that presents an efficient strategy to predict transition temperatures in valence tautomers. The paper was published in Inorganic Chemistry and can be found here.
Congratulations to Asim Najibi for passing all examinations for his PhD thesis “Finding the Best Ingredients of Density Functional Approximations for Ground-state Molecular Chemistry”. The first PhD student from this group to complete, so it’s a very special moment. You can find a list of his contributions here.
You can read our latest contributions to our collaboration on multifunctional coordination polymers with the Abrahams group here.
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