Dan Gezelter's Avatar

Dan Gezelter

@gezelter.bsky.social

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.

960 Followers  |  777 Following  |  35 Posts  |  Joined: 24.11.2023  |  1.8588

Latest posts by gezelter.bsky.social on Bluesky

Sign me up also!

28.07.2025 19:32 — 👍 0    🔁 0    💬 0    📌 0

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.

27.07.2025 21:01 — 👍 8528    🔁 3597    💬 143    📌 712

Not on the department’s dime, right?

27.06.2025 04:18 — 👍 0    🔁 0    💬 1    📌 0
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No Kings in South Bend

14.06.2025 18:37 — 👍 7    🔁 0    💬 1    📌 0

This is an amazing demonstration for talking about chirality and polarimetry.

11.06.2025 13:53 — 👍 2    🔁 1    💬 0    📌 0

Research software is increasingly recognised as a core research output, alongside publications and datasets. (1/5)

#OpenScience #ResearchSoftware #OpenSource

05.06.2025 15:59 — 👍 5    🔁 2    💬 1    📌 0

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

31.05.2025 09:38 — 👍 165    🔁 31    💬 11    📌 2
Preview
COS Statement on “Restoring Gold Standard Science” Executive Order The Executive Order issued on May 23, 2025, Restoring Gold Standard Science, references several open science practices championed by COS and the open science and metascience communities more generally...

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...

29.05.2025 19:51 — 👍 51    🔁 29    💬 2    📌 8

161 messages so far, mostly “take me off this list!”

19.05.2025 17:58 — 👍 1    🔁 0    💬 0    📌 0

*pronouncing leo XIV like arXIV*

09.05.2025 10:55 — 👍 116    🔁 32    💬 3    📌 0
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.

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

07.05.2025 15:48 — 👍 21    🔁 2    💬 1    📌 0

The best movie about academic science ever made!

02.04.2025 11:12 — 👍 2    🔁 0    💬 0    📌 0
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 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.

01.04.2025 23:35 — 👍 3766    🔁 597    💬 34    📌 29

Me too!

26.03.2025 15:52 — 👍 4    🔁 0    💬 0    📌 0

Couldn't go to ACS Spring meeting this year, so I'm feeling like I'm missing out on the Igloo experience.

24.03.2025 22:04 — 👍 2    🔁 0    💬 0    📌 0

Rockstars of Chemistry

16.03.2025 02:52 — 👍 4    🔁 0    💬 0    📌 0

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).

05.03.2025 17:43 — 👍 2    🔁 1    💬 0    📌 0
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Oh yes, Homer’s famous “Tes Thdpssssps.”

👍🏻

20.02.2025 03:51 — 👍 10147    🔁 2783    💬 279    📌 723
A clam with a spring attached to the shell. The spring has a magnet placed above a sensor.

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.

🧪🌏🚰

07.02.2025 12:39 — 👍 6910    🔁 1871    💬 96    📌 241
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An intruder on the theory floor.

28.01.2025 18:46 — 👍 10    🔁 0    💬 2    📌 0
Molecular rendering of a tetrapeptide with translucent van der Waals spheres and balls-and-sticks backbone

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

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

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...

22.01.2025 14:28 — 👍 38    🔁 11    💬 2    📌 1

The teams, the bands, the team managers…

21.01.2025 00:30 — 👍 1    🔁 0    💬 1    📌 0

This is a fascinating autobiography of one of our greats. He'll be missed.

31.12.2024 19:17 — 👍 1    🔁 0    💬 0    📌 0

This thread is academic comedy gold!

30.12.2024 05:01 — 👍 2    🔁 0    💬 0    📌 0

This is a fascinating paper!

16.12.2024 10:15 — 👍 2    🔁 0    💬 0    📌 0
A LaTeX equation for the Lennard Jones Potential: V_\mathrm{LJ}(r) = 4 \varepsilon \left( \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6 \right)

A LaTeX equation for the Lennard Jones Potential: V_\mathrm{LJ}(r) = 4 \varepsilon \left( \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6 \right)

Happy Lennard-Jones day, everyone!

06.12.2024 16:42 — 👍 24    🔁 6    💬 1    📌 0

Including the unphysical events…

03.12.2024 04:41 — 👍 2    🔁 0    💬 0    📌 0

Murphy's Law of Molecular Dynamics Simulations: "If there's a rare event you want to sample, all other rare events will be sampled first".

03.12.2024 04:14 — 👍 39    🔁 10    💬 2    📌 1
Screenshot from Avogadro showing a C60 buckminsterfullerene cage with a translucent sodium atom inside

Screenshot from Avogadro showing a C60 buckminsterfullerene cage with a translucent sodium atom inside

Screenshot of a zirconacene catalyst with zirconium atom marked as "Zr" surrounded by a translucent van der Waals sphere illustrating the size of the metal atom and its interaction with the ligands

Screenshot of a zirconacene catalyst with zirconium atom marked as "Zr" surrounded by a translucent van der Waals sphere illustrating the size of the metal atom and its interaction with the ligands

In honor of Black Friday in the US, we've got a special discount! Use "Open Source" and you can get Avogadro 1.99 for free!

Wait, you *never* need a discount code? It's #opensource and #openscience

Visit two.avogadro.cc and discuss.avogadro.cc to see what we've been doing for Avogadro v2.

30.11.2024 00:33 — 👍 36    🔁 10    💬 1    📌 3

This is beautiful!

27.11.2024 03:25 — 👍 0    🔁 0    💬 0    📌 0

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