Marcos submits his thesis for examination

Congratulations to Marcos for submitting his PhD thesis for examination tonight. Two thesis submissions from this group in one day!

Nisha submits her thesis for examination

Congratulations to Nisha for submitting her PhD thesis for examination.

Nisha Mehta awarded 2021 RACI Travel Bursary

Congratulations to Nisha for having been awarded one of RACI’s 2021 Post Graduate Student “Travel Bursaries”. Because it is challenging to travel, Nisha will use her award to attend the virtual IC21 next week.

New paper in “Young Investigators Topical Collection”

Our group’s contributions have been highlighted with a recent invitation to contribute to Theoretical Chemistry Account’s “Young Investigator” Topical Collection. Our invited paper has just been published. Domi demonstrates the dos and don’ts in identifying suitable quantum-chemical methods for applications to enzymatically-catalyzed reactions. We hope that our guidelines will inform and improve future applications in this area. The paper can be found here.

PhD completion seminar

Marcos Casanova-Páez successfully gave his PhD completion seminar today. Congratulations!

This was the third completion seminar given by someone from our group in the last 5 weeks!

New paper in JPCA

Congratulations to Asim and Marcos for publishing their paper on range-separated double hybrids analysed for ground-state thermochemistry, kinetics and noncovalent interactions. The paper also presents DFT-D3 and DFT-D4 damping parameters for various functionals. The article was published in The Journal of Physical Chemistry A and can be found here.

Associate Investigator role

Dr Lars Goerigk will be joining the ARC Centre of Excellence in Exciton Science as an Associate Investigator.

Asim submitted his thesis

Congratulations to Asim Najibi for reaching another important milestone. Asim submitted his PhD thesis for examination today.

PhD completion seminar

Nisha Mehta successfully gave her PhD completion seminar today. Congratulations!

Largest QM study on chalcogen interactions

Congratulations to Nisha for publishing the most comprehensive QM study of chalcogen interactions. Her new CHAL336 benchmark set covers a wide range of different interactions involving chalcogen that interacts noncovalently with Lewis bases through its σ or π hole.  Wavefunction theory at the complete basis set limit (which has been rarely done for chalcogen interactions in previous papers), dispersion-corrected DFT and density-corrected DFT are investigated. The paper provides insight to DFT users that work on chalcogen interactions but also to DFT developers that aim to find new density functionals that are less prone to produce density-driven errors. The article has been published in the Journal of Chemical Theory and Computation and can be accessed here. It is a result of collaborative work with our experimental colleagues from the White group (Prof. Jonathan White and Thomas Fellowes) who advised on how to best make our examples representative for currently conducted experimental work in this area, which further increases the relevance of our studies for experimentalists that like to support their work with computational data.