Geoff Hutchison

Welcome to all the newcomers to #ChemSky 🧪 I don't post much, but you'll get a dose of #compchem and materials discovery, a bit of #machinelearning (with skepticism) and some sprinkling of #Pittsburgh (including @pitt.bsky.social and @pittchem.bsky.social) Enjoy some recent @avogadro.cc renders

I *think* this comes from Dietz in 1995: doi.org/10.1021/ci00... And then Gasteiger in 1997: doi.org/10.1021/ci97... But, "valence bonds don't always represent chemistry" has been obvious to inorganic / organometallic chemists for a *long* time.

We just released Avogadro 2.1 🎉 Dozens of new features, bug fixes - based on feedback from many of you. Faster orbital rendering, z-matrix editor, polymer builder … 🧪 ⚗️ avogadro.cc/install/ discuss.avogadro.cc/t/avogadro-2-1-0-release/7559 #opensource #openscience #compchem

p(Dystopia) seems like an important consideration - (waves hands and gestures broadly) - you know considering everything? My 15-year old son said he doesn't like a lot of sci-fi because "dystopias seem more realistic." Ugh.

For years, I've been saying that ChemDraw costs too much for what you get. And for various reasons, no one really made much progress on an open source version. So it's fun to see new variations pop up in the last few months.

It’s not just smaller schools like UNC Asheville. Around the US, *most* universities run a huge deficit with athletics. Don’t get me wrong - I like NCAA athletics. But at a time when almost all universities are slashing budgets, laying off staff, etc. Can we talk about athletics budgets?

This is infuriating. Previously, 200 measles cases would be a bad year for the entire country.

#compchem #chemjobs

Well that should raise some eyebrows at #Pitt - should we be proud we're getting called out?

The IceCube neutrino detector has won the 2026 Nobel Prize in physics. The Trump administration has proposed slashing its budget in half in 2027.

Bonus - they don't even have private rocket ships.

Dear #chemsky - I remember lots of chat about digital accessibility of course materials. I don't remember conclusions about chemical structures / reaction schemes. Are there good "best practices" guides out there for the chemistry aspects?

C&EN is hiring a senior editor to lead strategic content distribution and publishing partnerships, based in Columbus, Ohio, or D.C. The schedule is hybrid, with two days a week in the office. Please share with your journalism networks! www.linkedin.com/jobs/view/44...

What's this? Avogadro2 in a web browser?! #compchem #opensource #prototype

Some great new #compchem results from my next-door neighbors in the Carter-Fenk group.

Sept. 21, 1926: The University of Pittsburgh gives final approval to the Cathedral of Learning, a Gothic skyscraper that will anchor the campus and become the tallest college building in the world. Groundbreaking is to start next month. Designed as 29 stories, it will grow to 42 when opened in 1937.

I was shocked after moving to Pittsburgh and learning there were 130 municipalities in Allegheny County, for like 1.2M people.

"Which gets to something fundamental about A.I. coding, and A.I. in general: It’s very good at reproducing things that look and feel like what came before." … "Craft makes money, and A.I. tends to wreck your sense of craft."

On the walk to my office today, #Pittsburgh Soldiers and Sailors Memorial has a tribute with 7,087 dog tags representing the service members lost in the "War on Terror" after September 11, 2001.

We've been working on an internal-coordinate / z-matrix editor. How should we name it? #compchem (Keep in mind we need to translate into multiple languages) 1️⃣ Z-Matrix Editor 2️⃣ Internal Coordinate Editor 📊 Show results

Congrats to @kaybrummond.bsky.social #chemsky

Angela M. Gronenborn (University of Pittsburgh) to receive the 2027 Nakanishi Prize @acs.org to recognize her significant work that extends chemical and spectroscopic methods to the study of important biological phenomena cen.acs.org/acs-news/acs... #NMRchat 🧲

My kids got books from Dolly. As they were growing up, they couldn't quite understand that someone was just *giving* them books they could keep.

I tell my students about the Optimism Bias. Heck, I even tell my kids when they (as teenagers) propose overly optimistic projects. So. Tomorrow is the start of the semester. Why am I surprised that I didn't get everything I wanted accomplished over the summer? #academicsky

#chemjobs

ACS names 2026 fellows cen.acs.org/acs-news/acs...

Seriously? A T-Rex eating a book? Reminds me of that post-9-11 logo with the eye scanning the entire world.

Do you use Avogadro? We'd like some feedback: No personal information is required - just a few minutes #compchem #chemsky forms.gle/FqNo8xe9KMPH...

I've been on review panels. Can you imagine what the NIH and NSF could do with another $1.5B right now? There's so much good science that's going unfunded.

Avogadro now has over 25 Python plugins for: - input generation for common programs - partial charges and electrostatics - reading and writing file formats through cclib - forcefields and ML potentials - building and analysis commands What are some tools you'd like to see? #compchem

Yesterday the US Administration supercharged its explicit effort to bar international students from staying in the US after graduation. All Americans should know: 1/3 of *all* STEM PhDs working in the US are immigrants who graduated from US universities, then stayed. www.piie.com/index%2Ephp/...

More of this. Yes, I use supercomputing facilities and cloud storage. Yes, I think there should be rules about power and water use. Data center build-out is happening incredibly fast and cities and towns and states need time to set rules Widespread support for this

Sigh. State budget keeps University funding level for eighth straight year… "all the money Pitt receives from the state is used to provide 18,000 Pennsylvania students with an in-state tuition discount www.utimes.pitt.edu/news/state-b...

Seen on my walk last night...

Only down 15% - I'm surprised it's not higher. I would have guessed 20% based on anecdotes I've heard in chemistry.

#compchem #chemjobs