@gezelter
Thinks about chemical education, theoretical chemistry, open science, molecular dynamics, and ice. The first “Dr. Who” for the Jmol team, Bagpiper, Dad. Chemistry Professor & Department Chair @ University of Notre Dame. Posts are my own.
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
For me, McQuarrie's Statistical Mechanics. #compchem
A candle-lit jack-o-lantern
Boo!
It's 10-23 day! So we decided to make a new release:
- AutoOptimize Tool 🎉
- New charts and spectra
- Easier geometry constraints, including for ORCA input
- Plenty of bug fixes and tweaks
discuss.avogadro.cc/t/avogadro-1...
Greetings, people of @notredame.bsky.social ! I'll be visiting on Thursday for a public lecture on writing about science in these unprecedented times. science.nd.edu/events/2025/...
I'm headed to Notre Dame next week to give a public lecture on Thursday 9/25 about science writing in an age of <waves hands> all this. Details here: science.nd.edu/events/2025/...
Come be my Neuroscience / Neurochemistry colleague at Notre Dame!
apply.interfolio.com/173035
Come be my colleague at Notre Dame! We’re searching for a theorist this year: chemistryjobs.acs.org/job/tenure-t...
Our new paper on ice-active solutions (de-icers, cryoprotectants, salts) near ice surfaces is out! doi.org/10.1063/5.02... (also on arXiv: arxiv.org/abs/2508.03591 )
With Tom Lehrer's passing, I suppose this is a moment to share the story of the prank he played on the National Security Agency, and how it went undiscovered for nearly 60 years.
Not on the department’s dime, right?
This is an amazing demonstration for talking about chirality and polarimetry.
Research software is increasingly recognised as a core research output, alongside publications and datasets. (1/5)
#OpenScience #ResearchSoftware #OpenSource
I made a survey over at Mastodon and found that Fusilli are mostly right-handed spirals, but about a third of the brands is left-handed.
So far there seems to be no racemic Fusilli brand. Pasta producerst have achieved a degree of enantiomeric purity chemists can only dream of.
🧪
#chemsky
Complementing other communications about the "Restoring Gold Standard Science" Executive Order, here is a statement from COS. Also, see the links to stories from previous attempts to co-opt open science for policies that undermine science and evidence-based policymaking.
www.cos.io/about/news/c...
161 messages so far, mostly “take me off this list!”
*pronouncing leo XIV like arXIV*
Two students smiling in front of a stone archway, one wearing a green jacket and the other in a blue suit with a lapel pin.
Congratulations to Clare Cullinan and Bennett Schmitt, our Class of 2025 Valedictorian and Salutatorian!
go.nd.edu/da4301
The best movie about academic science ever made!
Booker telling the story of his father's experience with Parkinson's and using it to speak about the importance of funding research on science and health.
Booker, after speaking for more than 24 hours and breaking Thurmond's record, is still standing and still speaking--using his time to warn his colleagues and his country about the dangers of defunding universities and defunding scientific research.
Me too!
Couldn't go to ACS Spring meeting this year, so I'm feeling like I'm missing out on the Igloo experience.
Rockstars of Chemistry
The Plumber's Union, which is the group that does the dyeing, says it isn't. But, is a brownish-reddish powder that sure looks like fluorescein. That said, I'm just a theoretical chemist (and one of the bagpipers on the boat).
Oh yes, Homer’s famous “Tes Thdpssssps.”
👍🏻
A clam with a spring attached to the shell. The spring has a magnet placed above a sensor.
Hardly new info, but BSky should know:
Warsaw's water quality is monitored by eight clams with magnets attached to their shells. If contamination in the water causes the clams to close, the magnets trigger an alarm and shut off the city's water supply.
Thank you, little guardian molluscs.
🧪🌏🚰
An intruder on the theory floor.
Molecular rendering of a tetrapeptide with translucent van der Waals spheres and balls-and-sticks backbone
Rendering of C60 fullerene with highest-occupied molecular orbital (HOMO) in translucent blue and red surfaces with a window listing all molecular orbitals, energies and rendering status
![Molecular properties window, listing molecule name (C60-Ih)[5,6]fullerene or C60 fullerene, molecular mass, chemical formula, number of atoms, number of bonds, net charge, net spin multiplicity, dipole moment (0.0), HOMO and LUMO orbital energies in eV](https://cdn.bsky.app/img/feed_thumbnail/plain/did:plc:gpz6dlz4jnt7r6sxchniaxex/bafkreibjikkf7pe6r45anpkkefngemmn5rpgw3q3cjfcyjhbmjqdu4vbyi)
Molecular properties window, listing molecule name (C60-Ih)[5,6]fullerene or C60 fullerene, molecular mass, chemical formula, number of atoms, number of bonds, net charge, net spin multiplicity, dipole moment (0.0), HOMO and LUMO orbital energies in eV
We're starting off 2025 with a new release - 1.100
Highlights include new blur and fog rendering, faster orbital surfaces, return of the MO table, translucent balls-and-sticks, conformer properties, an improved molecular properties window, and more...
discuss.avogadro.cc/t/avogadro-1...
The teams, the bands, the team managers…
This is a fascinating autobiography of one of our greats. He'll be missed.