Some of the most accurate TD-DFT methods

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, 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 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.



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