Ney spectroscopy features in ORCA 6.1.
ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will bring many exciting new features. In the next weeks, we would like to preview some of them for you today starting with spectroscopy. Stay tuned for more!
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky #NMR #EPR #Raman
Exoplanets orbiting a star 133 light years away contain a far greater abundance of carbon than the star itself, according to the first direct spectral data of this kind captured by the James Webb Space Telescope (JWST).
Theoretical Study of Aromatic and N-heterocycles: Potential Carriers of Interstellar Aromatic Infrared Bands
astrobiology.com/2025/03/theo... #astrobiology #astrochemistry #interstellar #astronomy
We’re introducing Legion, a powerful tool for Multiple Spawning simulations with high flexibility!
🔹 Multiple quantum chemistry interfaces
🔹 Diverse methods & couplings
🔹 Full periodic table support
🔹 Built on Newton-X infrastructure
#CompChemSky 🧪
doi.org/10.1021/acs....
There's an open position with Prof. Frank Neese, together with Prof. Stefan Grime to work on the next gen. of xTB in ORCA.
Two of the most brilliant people out there in #compchem within a great group environment. It's a one-of-a-kind opportunity here!
I have seen some data, g-xTB will be a blast.
The paper on ORCA 6’s Global Optimization Algorithm GOAT is finally published at Angewandte Chemie! Feel free to try Bernardo's (@bernadsz.bsky.social) algorithm to generate conformer ensembles and much more.
doi.org/10.1002/anie...
Tutorial on GOAT: www.faccts.de/docs/orca/6....
#ORCAqc #ChemSky
I recently gave a crash course in fluorescence and photochemistry that I usually give in French, but translated to English for students at the University of Toronto. There are lots of tangents, but it's jam packed with (what I think could be) useful information. Enjoy!
youtu.be/8cot-rCAYqA
Congratulations! 🥳
The Global Optimization AlgoriThm - GOAT - paper was accepted! Will post more once there is more info 🐐
And here is the algorithm folding an Alanine10 for now as a teaser 😆
Ordinary Monday ⛸️❄️ #iceskating #montreal
Having fun as a TA in the undergrad lab!
Check out this sodium emission experiment with a pickle ⚡️
#chemistry #bluechem #uni #uqam
JWST Reveals Actively Forming Early Galaxy, Lightweight as a Baby Milky Way
Merci!
Thrilled to have won the best poster award at the Bio-Chemverse Symposium at @uqam.ca !🎉 Even got a little trophy to take home 🥹✨ #chemsky #chemistry #science #womeninSTEM #academia @chimieuqam.bsky.social
The galaxu is a very oblong, blue disk that extends from left to right at an angle (from about 10 o’clock to 5 o’clock). The galaxy has a small bright core at the centre. There is a clear inner disk that has speckles of stars scattered throughout. The outer disk of the galaxy is whiteish-blue, and clumpy, like clouds in the sky.
WAKE UP BABE, A NEW JWST IMAGE OF THE SOMBRERO GALAXY DROPPED!!! 🌌
Happy Sunday! ☕️ 🥐 #sunday #coffee
«On peut rappeler qu’à seulement 34 ans, Taylor Swift a à son actif 11 albums studio, 6 tournées mondiales, des centaines de prix et qu’elle fait partie du club sélect des milliardaires.»
Danick Trottier, professeur titulaire de musicologie #UQAM
🚨 Our latest study on the dynamics of pyrene excimer is now published in PCCP!
#MachineLearning & TDDFT show how molecular reorganization dominates pyrene excimer fluorescence.
doi.org/10.1039/D4CP...
#CompChem #Photophysics 🧪
Wow 🥹 Just saw Wicked and it was absolutely INCREDIBLE! 🩷💚
#Wicked #MusicalMagic
Hello small AuNPs 👀🧪
#chemsky #aunps #chemistry
The ability to say "I don't know" is a strength, not a weakness. I would rather hear that during a research presentation than a long-winded non-answer or incorrect information.
🧪 👩🔬🥽 #education #stem #ITeachChem #chatchemistry #research #biosky #chemsky #physics
A photo of a white woman wearing safety glasses in front of a vacuum line. The text says: when a man tells me he’s a chemist and I reply, “Wow you don’t look anything like a chemist!”
Photo of a white woman with neon green hair dressed in a blazer and turtleneck. The text says, when a man tells me he is an assistant professor I reply “I think you mean, teaching assistant?”
Photo of a white woman with teal and purple hair in front of an EPR spectrometer. The text says : When a man gives a research talk, I make it a point to walk up to him afterwards and say, “I’m pleasantly surprised by your expertise. You really know stuff!”
Being silly on the ⏰ app this morning
#chemsky
It’s been a week since I officially became a PhD candidate! 🎉 The predoctoral exam was the most intense oral exam I’ve ever experienced—stressful enough to keep me from eating or sleeping properly for days... What will my thesis defense be like? 😬
It’s time for vegan cinnamon rolls 😋 #ChemistsWhoCook
