Hooray! doi.org/10.1088/2516...

Very happy to be part of CHOISE (amazing team), which received a @rsc.org Horizon Prize for its work on chiral semiconductors. In simple terms, a universe that cares about which way things turn (spin). Thank you!! www.rsc.org/standards-an...

AND the FHI-aims Roadmap article was provisionally accepted by Electronic Structure during the opening afternoon of the workshop. 206 coauthors and the most comprehensive overview we ever wrote (21+ years!). Can't wait to see the journal version - hopefully really soon now. arxiv.org/abs/2505.00125

Amazing @fhi-aims.bsky.social Developer and User Workshop last week. I knew the program was packed with good things but I was still amazed by how far we've come. events.ms1p.org/event/18/pag...

And on to the @fhi-aims.bsky.social Developer and User Meeting 2026 in Hamburg now, hosted by @mahrossi.bsky.social - events.ms1p.org/event/18/ . Amazing.

I'm really delighted to have been at Helmholtzzentrum Berlin www.helmholtz-berlin.de yesterday, where one of our Duke Engineering students is as part of an NSF IRES programs.

Yeah, now I need a selfie with him at the Christ's garden :-)

As I said earlier. In my view, this will gravely harm US science competitiveness and it will harm US families. It's also fully inconsistent with the election rhetoric that was focused on alleged criminal immigrants. This here simply harms good people. Our country, the U.S., is better than that.

If this is true, then in my view, this policy will inflict irreparable harm on US science competitiveness. As far as I can tell, this policy will also gravely harm many U.S. families in which one family member is not a citizen. It would have damaged my own family. apnews.com/article/immi...

On the topic of US universities having lots of fantastic research: This is one of 3 undergraduate research poster sessions at my mid-size state university today. We need 3 sessions to fit everyone in.

Anyone else struggling with the constant breakage of working python code by version changes?

For someone who bike commutes to work, next to vehicles, like me, this news is a cruel joke: www.wral.com/news/state/n... One does not remove emissions testing because air quality is consistently good while having tests. Air quality is good *because* we have emissions tests.

From the Department of Life Advice?

Reposting our webinar tomorrow, April 23, 12 pm - 1 pm US EST. hybrid3.duke.edu/workshops/20... Thank you all!

For those interested in #perovskites, we will be holding a webinar on our Hybrid^3 database, hybrid3.duke.edu, of hybrid organic-inorganic semiconductors on April 23. Please register for the zoom link and please repost. Thank you!

🎉 @fhi-aims.bsky.social released a new major release - version 260331. fhi-aims.org/news Will still be true tomorrow - thank you to everyone who worked on this so hard!

Now live at the APS DCOMP Executive Committee meeting in Denver, APS Global Physics Summit. So nice to see everyone in person. Can't tag #compchemsky with this, I guess. ;)

In 1999, researchers found that certain organic molecules preferentially transmit electrons with a particular spin orientation. Many experiments have followed, but the physics underlying the chiral-induced spin selectivity effect remains mysterious. #physics #chirality

For chemistry and physics majors, Duke Mechanical Engineering and Materials Science would like to say that our Master's programs are for them, too. Please share with anyone who might be interested. (And yes, we really do care about our Master's students.)

📜 Treasures from the archive To celebrate 100 years of Schrödinger’s equation, the Faculty of Physics is sharing archival documents connected to Erwin Schrödinger and the beginnings of quantum mechanics. More materials throughout the year: schroedinger100.univie.ac.at/treasures-fr...

Come work with my colleagues at Curtin! New postdoc opportunity modelling leaching of precious metals with glycine, a challenging intersection of a lot of chemical problems - particularly for computational chemistry! staff.curtin.edu.au/job-vacancie...

#chemsky #compchemsky Here we are with the next Developers' and Users' Meeting for FHI-aims!

Somehow incredible that we've had a reasonably stable environment for this unimaginably long period of time.

This would help a lot!

Reposting since I was really happy to see this. Thanks to everyone at @fhi-aims.bsky.social , too!

Very impressive work by @labcosmo.bsky.social , @mahrossi.bsky.social and many others. And truly happy to see this: "All calculations were performed with FHI-aims (version 250806), an all-electron, numeric atom-centered orbital (NAO) electronic-structure code" Thank you!

Deeply, deeply sorry to see this.

#chemsky #compchemsky ... see also the other posts by @diracprogram.bsky.social ...

And here is the second paper, this time Garrett Wessler on an ammonia containing multinary chalcogenide semiconductor, with help from Tianlin Wang and Gabe Graf (theory) and Colin Brown (experiment) in David Mitzi's group: doi.org/10.1021/acs....

Here is Rayan Chakraborty's masterpiece doi.org/10.1021/jacs... showing some new 3D halide perovskites. That's very rare! Again, thanks to Department of Energy, NSF and Duke Climate Initiative. Oh, and a modest 3672 atom DFT simulation probing the local order (along with many other simulations)!

Two new papers including our group appeared online yesterday, both theory+experiment and both with the truly remarkable group of David Mitzi. All of it is research of new semiconductors, enabled by Department of Energy, National Science Foundation, and Duke Climate Initiative. Will post the next.

Take a look and spread the word - great opportunity if you're looking for a Ph.D. in chemistry / #compchem / computational materials science.

"mid-career median earnings of $100,000 or more" www.cnbc.com/2026/02/21/h...

"The 18 highest-paying college majors 5 years after graduation" www.cnbc.com/2026/02/21/h...

For the beginning of the week - this is a startling graph. My guess is that anyone who reads this post already knows. Still.

I’m at the BPS2026 meeting @biophysicalsoc.bsky.social in San Francisco. Find me to talk science or if you want some @mdanalysis.bsky.social stickers.

Has @avogadro.cc helped your research? Teaching? As we prepare Avogadro 2.0 for release this spring, I'm hoping to feature some stories (and citations). #compchem #opensource #openscience ⚗️ Let me know: discuss.avogadro.cc/t/avogadro-s...

Actually, for those who use @fhi-aims.bsky.social , a minor release (typically defined as one-line type bug fixes) "250822_1" was just released - see fhi-aims.org for details and THANK YOU to everyone who worked on this!

In the meantime, second proofs of a paper, another accepted, and another very large one resubmitted. Very grateful to those who kept pushing that work.

I was amazed by and grateful to the speakers at the ESL workshop in Zaragoza last week. esl.cecam.org/en/events/es... I learned A LOT, from thoughts on AI programming, the state of electronic structure methods and tools, to quantum computing. Train strike and canceled flight notwithstanding.

Excellent news! Great to see you, Johannes!

Happy Valentine’s Day! Here are some of the molecules of love ❤️ www.compoundchem.com/2023/02/13/v... #ChemSky 🧪

Yes! Chairing as we write.

The sky over Duke chapel right now is quite something

Sitting here with a pile of work to do but still, amazing to have made it to Sagrada Familia in Barcelona after landing last night.

Very excited that the Electronic Structure Library workshop next week is happening in Zaragoza: esl.cecam.org/en/events/es... Shared libraries and tools are a critical piece of the Electronic Structure ecosystem ( #compchemsky ). It's great to see this area push forward.

Please repost if you’re in the area of #AI or #chemistry. Funded by EPSRC. #chemsky

Well - the sun is up. Earlier power from battery would have been nicer but yes, solar on more roofs and some investment in storage would make a difference.

Since I just posted about solar+battery storage ... looks like for now, renewables + battery will make up the vast majority of newly installed capacity. Let's hope it doesn't get stopped artificially. (Hard to see how to replace that predicted capacity growth with anything else in 2026 afaik).