@hcsj.bsky.social
Assistant professor at UFRRJ. Computational chemist from Rio de Janeiro. My thing is inorganic and photochemistry. I do some python. I play some blues. This is my personal account. Opinions are my own.
#literature
01.03.2026 00:21 — 👍 4 🔁 3 💬 0 📌 0The CI iterations failed to converge haha. But after some tweaks it is going forward right now.
28.02.2026 22:57 — 👍 0 🔁 0 💬 0 📌 0
Photograph of David Waldeck - in the background is the University of Pittsburgh's Cathedral of Learning
I share the sad news that Prof. David H. Waldeck passed away after a battle with cancer. Dave was an extraordinarily creative scientist, a devoted educator, and to all of us a friend, mentor, and leader.
He will be deeply missed
#chemsky #chemchat
I just received the slurm alert that my SA-CAS(20,25) has finished in 23:48:38.
Yeah, right. Not even ORCA with ICECI is that fast.
I have a baaaaaaad feeling.
I guess the phrase "worse than Hitler" don't apply here. #chemchat
retractionwatch.com/2026/02/24/c...
In this recent paper, authors introduce a new geometrical descriptor for covalency. They use Q-Chem's EDA, a well-established descriptor for covalency, as a point of comparison for their new metric. doi.org/10.1039/D5DT...
Try EDA in Q-Chem: q-chem.com/try/
What a time to be alive! Students preparing reports made by AI and we can start grading the reports using AI. Soon, on an university close to you!
25.02.2026 00:15 — 👍 2 🔁 0 💬 0 📌 0
CAS(20,25) with ICECI surprisingly fast.
24.02.2026 19:37 — 👍 2 🔁 0 💬 0 📌 0
Postdoc position in Marseille. #CompChem
euraxess.ec.europa.eu/jobs/412917
My first time using F12 😑
24.02.2026 14:23 — 👍 0 🔁 0 💬 0 📌 0
#VISTAtalks on #CompChem 🧪
Wed 25 Feb 2026, 10:00 Buffalo / 15:00 London / 16:00 Paris / 23:00 Beijing
* Pedraza-González, U Pisa: Excitation energy transfer in microbial rhodopsins
* Pimentel, U California Irvine: Thermodyn. consistent coarse-graining
quantum-dynamics-hub.github.io/VISTA/
#chemchat
I remember when I used to be a decent Python coder.
At this rate, I may be writing the last lines of code I’ll ever write. LLMs are getting so good that soon my main skill will be knowing how to spell “function.”
I see the same almost every semester:
www.youtube.com/shorts/YzA27...
I just watched Frankenstein by Guilhermo del Toro. 7/10.
15.02.2026 02:50 — 👍 0 🔁 0 💬 0 📌 0Lawful Neutral
12.02.2026 14:09 — 👍 1 🔁 0 💬 0 📌 0Such a great work Pavlo. Congratulations.
12.02.2026 11:28 — 👍 1 🔁 0 💬 1 📌 0Did they get at least 50% of the question?
11.02.2026 21:43 — 👍 2 🔁 0 💬 0 📌 0
16th Edition of the European Symposium on Computing pi-Conjugated Compounds (CPiC), organized by Silvio Osella, CeNT, Univ. of Warsaw cpic16.cent.uw.edu.pl
#CompChemSky
Thanks again, Silvio, for the great organization!
Excited to share the upcoming CECAM workshop: “Accessibility, Inclusivity & Visibility in Computational Chemistry”!
📅 Apr 22–24, 2026
📍 Lyon (hybrid)
💸 Free registratration: deadline Mar 31
Join us to discuss how to make #Compchem more inclusive & accessible. Contributed talks welcome!
#chemchat
03.02.2026 01:13 — 👍 5 🔁 0 💬 0 📌 0
#StarTrek
02.02.2026 22:51 — 👍 0 🔁 0 💬 0 📌 0
Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing conventional orbital isosurfaces in red and blue bubbles.
Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing volumetric electron density in shades of red and blue clouds
Obviously a lot is going on (gestures widely)
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
The CP2K Program Package Made Simple: pubs.acs.org/doi/full/10....
29.01.2026 20:04 — 👍 3 🔁 1 💬 0 📌 0Don't forget, Q-Chem has two VWSCC workshops happening over the next 24 hours: One at 9am CET, and another at 10pm CET! Join whichever fits your timezone best. Register here: winterschool.cc
29.01.2026 23:55 — 👍 1 🔁 1 💬 0 📌 0
Skala community edition update: GPU4PySCF support is in ✅
That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).
Install docs are in the repo README: github.com/microsoft/sk...
#DFT #PySCF #GPU #GPU4PySCF #CompChem
Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: winterschool.cc #compchem
23.01.2026 17:43 — 👍 6 🔁 4 💬 0 📌 1
We are aiming for a release of Avogadro 2.0 on 06-Feb (06/02 😉)
If you are running into bugs or problems, please report them soon! #compchem
discuss.avogadro.cc
❄️ The Virtual Winter School on Computational Chemistry starts in one week! ❄️
💻 Online and free.
📊 submit an SFP to earn a participation certificate,
🧪 Enjoy workshops by the #Q-Chem and #GROMACS teams,
🎓 Lectures by leading experts
⏰ SFP submission deadline: JAN 21st, 23:59 CET
#CompChem #ChemSky