Theoretical and Computational Quantum Chemistry
We just published some of the most accurate TD-DFT methods for organic molecules in JCTC. Congratulations to Marcos on his final PhD and his first corresponding-author paper. Our new methods are available for free in the recently released ORCA5. The article can be found here.
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.
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.
Congratulations to Marcos for submitting his PhD thesis for examination tonight. Two thesis submissions from this group in one day!
Congratulations to Nisha for submitting her PhD thesis for examination.
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.
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.
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!
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.
Dr Lars Goerigk will be joining the ARC Centre of Excellence in Exciton Science as an Associate Investigator.
Number of posts found: 155