New preprint out! ๐
We implemented relativistic CCSDT and CCSDTQ expectation values and added rovibrational corrections to compute accurate nuclear quadrupole moments for 7Li and 27Al.
Check it out ๐ https://t.co/hguPJRo2ZT #compchem
Had a great time giving a seminar at
@LCPQ_UMR5626 today on calculating molecular properties with high-order relativistic coupled cluster theory! #compchem
๐ข YRM 2025 โ Registration Open! ๐
Join us in Trieste, May 26-30, 2025, for the 21st Young Researchersโ Meeting of the ETSF! A great chance to present your work!
https://t.co/wzK7AkDvx6
See you in Trieste! ๐ฎ๐น
#compchem
The 2025 release (DIRAC25) of @diracprogram.bsky.social is now available ! The release tarball can be downloaded here : https://t.co/3fqrwE5tKd ; code can also be cloned from https://t.co/o2jsSrTsMe #compchem
Exciting news! ๐ Check out our latest article in @JPhysChem A!
In this work, we analyze and extend the Dailey-Townes model for describing the electric field gradient at nuclear positions, including cases involving heavy atoms.
๐ https://t.co/yiqvX2aef9
#compchem
๐ Exciting News! ๐
Thrilled to share my first author paper, "Beyond the Dailey-Townes model: chemical information from the electric field gradient," now on arXiv! We offer a fresh take on the Dailey-Townes model. https://t.co/xOzb3NDpax
#compchem
Honored to have presented my contributed talk at #REHE2024! Great discussions and an inspiring experience with fellow researchers. Grateful for the opportunity to share my work! More info: https://t.co/whQVinePDm #compchem
BREAKING NEWS
The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Chemistry with one half to David Baker โfor computational protein designโ and the other half jointly to Demis Hassabis and John M. Jumper โfor protein structure prediction.โ
Today, I had the opportunity to give a contributed talk at the 20th @ETSFlab#YRM titled 'Coupled Cluster Method for Molecular Properties', amidst an audience of DFT enthusiasts at the @LCPQ_UMR5626. Thanks for the great discussions!
Our documentation pages
https://t.co/rXHIa7S8LC contain a number of new tutorials and are continually updated ! Also think of joining the userโs mailing list:
https://t.co/sklfnIrC49 #compchem#theochem#HPC#openscience
Also, Diracโs equation predicts an antihuman for every human.
You have to be (or pretend to be) scientifically illiterate to share this nonsense uncritically
On December 19, 2023, I presented a seminar at @DSCF_UniTS (my home institution) on the analysis of the electric field gradient in a relativistic framework. Thanks to @TheoCompUnits for organizing. I enjoyed meaningful discussions and appreciate the exchange of ideas!