#CompChemSky
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jppiquem.bsky.social
Our work highlighted by the Quantum Zeitgeist Superposition
@superposition.bsky.social
« Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers » #compchem #compchemsky #quantumcomputing
arxiv.org/abs/2610.40561
October 31, 2026 at 4:47 PM
gierschner.bsky.social
"Scientific Reports on hold in PubMed"👇

...rather surprising that it took PubMed so long to act

#ResearchIntegrity #CompChemSky #PiSky #ChemSky
retractionwatch.com Retraction Watch @retractionwatch.com · 3d
The National Library of Medicine has stopped indexing articles from Scientific Reports in MEDLINE because the journal’s inclusion in the world’s largest biomedical library is under review, Retraction Watch has learned.
Scientific Reports on hold in PubMed while NLM reevaluates journal
The National Library of Medicine has stopped indexing articles from Scientific Reports in MEDLINE because the journal’s inclusion in the world’s largest biomedical library is under review, Retracti…
retractionwatch.com
October 31, 2026 at 6:48 AM
scicommstudios.bsky.social
Some new cover action for @rscbooks.rsc.org for a book on
'High Performance Supercapacitors from Waste Materials'
🐡🧪⚗️
#Cinema4D #compchemsky
A pile of rubbish on the left with a bright super-capacitor on the right
October 28, 2026 at 3:21 PM
aimsduke.bsky.social
Well, happy to see @fhi-aims.bsky.social supported by the CASINO QMC package this morning!

vallico.net/casinoqmc/in...

Thank you to Mike Towler and co-developers!
#compchemsky #chemsky

I really need more time to try this someday!
Interfaces to other programs - Quantum Monte Carlo
CASINO works as stand-alone software only for certain model systems like the homogeneous electron gas. For real systems containing atoms it requires input from another program – such as a Hartree-Fock, DFT, or quantum chemistry program – to define a ‘trial wave function’ which the DMC process is then supposed to improve. Hence QMC ‘makes … Continue reading Interfaces to other programs →
vallico.net
November 1, 2026 at 4:35 PM
ccdc.cam.ac.uk
🌙 Dark mode is here!

Our latest software release brings dark mode support to many of our applications. Most apps now automatically adapt to your operating system’s display preference, whether you use light mode or dark mode.

🔗 www.ccdc.cam.ac.uk/solutions/whats-new/

#Crystallography #CompChemSky
Screenshot showing the CSD-CrossMiner software platform in dark mode.
October 28, 2026 at 1:28 PM
jppiquem.bsky.social
Thank you @commsphys.nature.com for featuring our paper ! #quantumcomputing #compchem #compchemsky 😍
October 24, 2026 at 9:35 AM
gierschner.bsky.social
...one can literally publish every nonsense:
here👇 a maltreated porphyrin, and false "HOMO" & "LUMO" pics of M-porphyrins

oh @elsevierconnect.bsky.social, let me guess how you reach an IF of 5.9 for this journal...

#ResearchIntegrity #CompChemSky #PiSky

doi.org/10.1016/j.jp...
October 25, 2026 at 8:01 AM
gierschner.bsky.social
Course "Simulation of Materials" at IMDEA Nanoscience @imdeanano.bsky.social

👉 European MSc in Theoretical Chemistry & Computational Modelling EM-TCCM @emtccm.bsky.social

.
👉Thanks to co-organizers Cristina, José & Begoña
@ja-silvaguillen.bsky.social @bemime.bsky.social

#CompChemSky
October 21, 2026 at 5:27 PM
molecularxtal.bsky.social
New pymatgen preprint. I am one of 166 authors and 7 first authors. We spent 1.5 years and longer on this paper! Just finding the co-authors was a massive amount of work.

#compchemsky

arxiv.org/abs/2610.235...
pymatgen: 15 years of community growth, new functionality, and future prospects
We present a retrospective on the Python Materials Genomics (pymatgen) library, reflecting on 15 years of community growth and established best practices. The current version of pymatgen builds on its...
arxiv.org
October 20, 2026 at 6:57 AM
gierschner.bsky.social
"Why citations are moribund"
...indeed, citations have lost their meaning, in times of citation rings & brokers, assisted by corrupted reviewers, fueled by institutional incentives & publishers accepting even the worst junk as long as authors pay...

#ResearchIntegrity #ChemSky #CompChemSky #PiSky
Why Citations Are Moribund
Its hard to see how citations can continue to be used as an indicator of research performance, Peter Woelert writes.
futurecampus.com.au
October 18, 2026 at 5:30 AM
jennieemartin.bsky.social
I did my PhD and now my first postdoc with Graeme and would recommend it. I've found he's a good, supportive supervisor and the group has been a fun and friendly environment to work in.

Check out the details in Graeme's post!
#compchemsky #chemsky
October 13, 2026 at 11:22 AM
graemeday.bsky.social
We're looking for a PhD student to join our research group in @unisouthampton.bsky.social from Sept 2027.

Efficient multicomponent pharmaceutical crystal form screening with crystal structure prediction

deadline: 11 Dec.
More info here:
www.southampton.ac.uk/study/postgr...

#compchemsky #chemsky
Efficient multicomponent pharmaceutical crystal form screening with crystal structure prediction | University of Southampton
Discover more about our research project: Efficient multicomponent pharmaceutical crystal form screening with crystal structure prediction at the University of Southampton.
www.southampton.ac.uk
October 13, 2026 at 9:11 AM
gierschner.bsky.social
"For the individual researcher, the most urgent question is how to adopt AI tools without forgetting how to think" 👇

#ChemSky #CompChemSky #PiSky #ResearchIntegrity
Editorial: What can chemists learn from how AI is shaking up mathematics?
A mathematical breakthrough depended on AI—but also on a creative human insight
cen.acs.org
October 11, 2026 at 7:54 AM
gierschner.bsky.social
Annual 30h Lecture on "Photophysics of Conjugated Organic Materials", #PiSky #CompChemSky as Priv. Doz. @unituebingen.bsky.social

...and Seminar on #Researchintegrity

Thanks again to all PhD students & Postdocs from 8 countries for your interest & great discussions!
October 10, 2026 at 12:32 PM
zebm.bsky.social
Given that epidemics growth doesn't follow Gillespie's algorithm do chemical reactions really do? #CompChemSky

Is a chemical reaction selection without replacement as well?
zenodo.org/records/2308...
Epidemic modelling for children
The dynamics of epidemics are poorly understood with, typically, the general population parroting the exponential growth model of Malthus that was debunked by Darwin. Statistical modelling by Farr had...
zenodo.org
October 10, 2026 at 4:39 PM
markfortner.bsky.social
Baylor and SandboxAQ advance new molecular-glue screening method | #AI #MolecularGlue #chemsky #compchemsky cen.acs.org/pharmaceutic...
Baylor and SandboxAQ advance new molecular-glue screening method
The teams say this method is more accessible and cost efficient
cen.acs.org
October 4, 2026 at 2:51 PM
xinquantum.bsky.social
Building catalytic surface using LightCone. Desktop version to be released with Direwolf (a quantum chemistry package).

#compchemsky

lightcone.quanta-bricks.com
October 2, 2026 at 11:09 PM
aimsduke.bsky.social
The heroic @fhi-aims.bsky.social team - 25 contributing developers this time, including those at MS1P e.V., published a new stable release today, version 261002:

fhi-aims.org

This has a remarkable amount of new functionality, also speedups - really a great community! #compchemsky #chemsky
FHI-aims
FHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals.
fhi-aims.org
October 2, 2026 at 9:49 PM
gierschner.bsky.social
#CompChemSky community:

What do you do with a DFT functional? Yes, of course: "density functionalizing" 🤦‍♂️

...oh, Elsevier #ResearchIntegrity

doi.org/10.1016/j.pd...
September 30, 2026 at 7:25 AM
gierschner.bsky.social
👇AI bots are flooding researchers with requests for money and time

#ChemSky #CompChemSky #PiSky #ResearchIntegrity

www.nature.com/articles/d41...
AI bots are flooding researchers with requests for money and time
Many scientists use artificial intelligence in their work, but agents are increasingly soliciting researchers for collaborations.
www.nature.com
September 25, 2026 at 6:50 AM
gierschner.bsky.social
If you liked the Th-based radioactive Perovskite for future Photovoltaics, 👇 you will love this one:

RaThX3 - for "optimized photon harvesting"
doi.org/10.1016/j.co...

Maybe the radioactivity of Thorium and Radium are compensating each other? 😂

#CompChemSky #ChemSky #ResearchIntegrity
gierschner.bsky.social Johannes Gierschner @gierschner.bsky.social · Sep 20
This 👇DFT study "highlights the potential" of BaThX3, X = O, Se, Te "as promising candidates for ... photovoltaic absorber materials"
doi.org/10.1016/j.in...

👉 ¿How to get rid of poisoning Lead in Perovskite Solar Cells? Take radioactive Thorium! 😅🤦‍♂️

#CompChemSky #ChemSky #ResearchIntegrity
September 21, 2026 at 10:45 AM
gierschner.bsky.social
This 👇DFT study "highlights the potential" of BaThX3, X = O, Se, Te "as promising candidates for ... photovoltaic absorber materials"
doi.org/10.1016/j.in...

👉 ¿How to get rid of poisoning Lead in Perovskite Solar Cells? Take radioactive Thorium! 😅🤦‍♂️

#CompChemSky #ChemSky #ResearchIntegrity
September 20, 2026 at 6:47 AM
gierschner.bsky.social
..."Photovoltaic Genome" 🤦‍♂️ the cheap AI software which invented this title was apparently on drugs...

doi.org/10.1016/j.ch...

...and this in "Chemical Physics", once a respected journal in the field... oh Elsevier

#ResearchIntegrity #CompChemSky
September 18, 2026 at 5:42 AM
jennieemartin.bsky.social
Looking forward to some great outreach starting tomorrow.
I've made a crystal building arcade game! as part of the Future Chemistry Hub at British Science festival. Alongside a cool 2D CSP simulator & an 'unlock crystals' activity from @stochasticchemist.bsky.social!
#compchemsky #chemsky
Our reach stand with two laptops (showing 2d crystal structures) and 2 mini arcade machines ready to play. Second photo of the arcade machines with gameplay showing 2d crystals made of shapes
September 15, 2026 at 8:02 PM
aimsduke.bsky.social
@compchemsky
The next @fhi-aims.bsky.social webinar will be held on October 07 and October 08, 2026.

Automated Data Generation for Machine Learning Force Fields with aims-PAX and FHI-aims

Talk and Speaker: Tobias Henkes (University of Luxembourg)

events.ms1p.org/event/23/
Automated Data Generation for Machine Learning Force Fields with aims-PAX and FHI-aims
Save the date(Calendar Entry / Zoom Link) Watch on YouTube Watch on KouShare Join us for this webinar, consisting of an expert talk and interactive hands-on sessions, on automated data generation for ...
events.ms1p.org
September 14, 2026 at 12:38 PM