I don't drink. So much so that I don't even know if this is satire or not. www.youtube.com/shorts/7oC47...
That one whiskey mate
YouTube video by The Whiskey Boys
youtube.com
Henrique C. S. Junior
@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.
Density functional theory with a four-component treatment (no approximation to the spin-orbit coupling operator) extended to very large systems, an epic advance spearheaded by @wentao-zhang.bsky.social : arxiv.org/abs/2608.00773 #compchemsky @fhi-aims.bsky.social
A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals
We present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C) method and numeric a...
arxiv.org
"61% of German PhD students considered discontinuing their PhD, citing mental health issues, poor supervision, and high workloads. Satisfaction with supervision correlated strongly with feedback quality, leadership, and communication skills." #ResearchIntegrity #Chemsky #CompChemSky #PiSky
Gesellschaft Deutscher Chemiker (GDCh)@gdch.de · 4w ago🔬 Was belastet Chemie-Promovierende? Daten statt Bauchgefühl: Das JCF legt mit „Working Under Pressure" eine Studie vor – basierend auf über 700 Befragten in Deutschland. Reinlesen und mitdiskutieren: doi.org/10.1002/chem.71358 #Promotion #Chemie #JCF
MLatom is now Apache 2.0 — permissive, commercial-friendly, patent grant included, and the old citation clause is gone. One line on Python 3.9–3.11: pip install -U mlatom Source: github.com/dralgroup/mlatom Docs: aitomistic.com/mlatom #compchem #mlchem #opensource
"AI detectors may never beat fraud. Changing how science rewards its researchers might be the only fix that does" ...yes, indeed! #ResearchIntegrity #CompChemSky #ChemSky #PiSky
Can we stop AI from flooding scientific journals?
AI detectors may never beat fraud. Changing how science rewards its researchers might be the only fix that does
cen.acs.org
Me: this THC drink ain’t shit Me, 15 seconds later:
Do you know what grinds my gears? People who keep saying "standard hybrid functional B3LYP". #chemchat
Let me rant a bit: SDumont is/was one of the TOP 500 computers in the world. The guys at LNCC and the brazillian government are great maintaining it. But why in the hell are they using a VPN model that was discontinued more than 15 years ago? I still need a Win7 VM just for this access. #chemchat
Q-Chem 7 is here! Read about the latest features, including new DFT functionals, numerical sparsity speedups, faster NMR, MRSF-TDDF, and more: q-chem.com/explore/qc7/ Request a free, month-long demo of Q-Chem and QC-PBC, free of charge: q-chem.com/try/ #compchem
Bernardo de Souza (@bernadsz.bsky.social) is representing FACCTs at #QUITEL2026 in Portugal. Join his SURFF talk on Wed, 8.7., 14:45, and learn more about the #ORCA quantum chemistry program package on Thu, 9.7., 16:50. See you there! #FACCTs #QuantumChemistry #ComputationalChemistry #ForceFields
End of semester at the university. Final exams. The most awkward time of the year. Each student with a sad story, each exam with a flimsy excuse, each grade with a request for one more chance (and this is already the one-more-chance exam). #chemchat
Um bilhão de brasileiros no estádio e só se ouve japonês. Torcida sapatênis do caralho
Here I go grading tests again. Let's finish this nightmare.
I REALLY wanted to use CFOUR (Coupled-Cluster techniques for Computational Chemistry) to answer a reviewer but... Anyone can recommend a good (and free) software for CC3 calculations? #compchem #compchemsky #chemsky
In 20 years, Newton-X evolved from a surface-hopping code into a vast MQCD platform that also includes Ehrenfest and multiple spawning dynamics. Check what's new in Newton-X 26 #CompChem paper. 🧪 doi.org/10.1039/d6cp...
The Newton-X platform for mixed quantum–classical dynamics
Mixed quantum–classical dynamics (MQCD) methods are effective models for excited-state processes in quasi-classical molecular systems, in which nuclear motion is described by classical trajectories wh...
doi.org
I’ve just been invited to publish in a journal whose website displays the journal’s name in Comic Sans. Should I accept? #chemchat
