Goodbye, Josh

Goodbye, Joshua Van Dijk, who joined our group for a 6-week 3rd-year project in January before staying on as a research assistant. All the best for your new job.

New paper for Nisha Mehta

Congratulations to Nisha Mehta for publishing the final paper of her PhD. It deals with using double hybrid DFT for small basis sets and can be accessed for free from the publisher.

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.