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.
Reposted by Dan Gezelter
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...
- 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...
October 23, 2025 at 5:14 PM
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...
- 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...
Reposted by Dan Gezelter
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/...
An Evening With Carl Zimmer, science journalist and book author
Carl Zimmer is an award-winning New York Times columnist and author of 15 books about science. His talk, "Science, science communications and science jo...
science.nd.edu
September 22, 2025 at 6:05 PM
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/...
Reposted by Dan Gezelter
I'm headed to Notre Dame next week to give a public lecture on Thursday 9/25 about science writing in an age of all this. Details here: science.nd.edu/events/2025/...
An Evening With Carl Zimmer, science journalist and book author
Carl Zimmer is an award-winning New York Times columnist and author of 15 books about science. His talk, "Science, science communications and science jo...
science.nd.edu
September 18, 2025 at 11:47 PM
I'm headed to Notre Dame next week to give a public lecture on Thursday 9/25 about science writing in an age of all this. Details here: science.nd.edu/events/2025/...
Come be my Neuroscience / Neurochemistry colleague at Notre Dame!
apply.interfolio.com/173035
apply.interfolio.com/173035
Apply - Interfolio
{{$ctrl.$state.data.pageTitle}} - Apply - Interfolio
apply.interfolio.com
September 3, 2025 at 8:12 PM
Come be my Neuroscience / Neurochemistry colleague at Notre Dame!
apply.interfolio.com/173035
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...
chemistryjobs.acs.org
August 11, 2025 at 8:21 PM
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 )
Molecular dynamics of ice-active solutions at ice–water interfaces
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polya
doi.org
August 11, 2025 at 5:28 PM
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 )
Reposted by Dan Gezelter
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.
July 27, 2025 at 9:01 PM
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.
This is an amazing demonstration for talking about chirality and polarimetry.
I would like to take this opportunity to mention one of my favourite papers: pubs.acs.org/doi/abs/10.1...
We built one for the Great Exhibition Road festival and it worked! x.com/jesswade/sta...
We built one for the Great Exhibition Road festival and it worked! x.com/jesswade/sta...
The World's First "Pastarimeter": An Analogous Demonstration of Polarimetry Using Pasta Fusilli
Chirality, molecular left- and right-handedness, is an appealing topic for chemists to introduce to the general public. Here we describe the invention of the Pastarimeter, a novel instrument that is c...
pubs.acs.org
June 11, 2025 at 1:53 PM
This is an amazing demonstration for talking about chirality and polarimetry.
Reposted by Dan Gezelter
Research software is increasingly recognised as a core research output, alongside publications and datasets. (1/5)
#OpenScience #ResearchSoftware #OpenSource
#OpenScience #ResearchSoftware #OpenSource
June 5, 2025 at 3:59 PM
Research software is increasingly recognised as a core research output, alongside publications and datasets. (1/5)
#OpenScience #ResearchSoftware #OpenSource
#OpenScience #ResearchSoftware #OpenSource
Reposted by Dan Gezelter
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
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
What about pasta salad? Are Fusilli enantiomerically pure? And if so, are there brands which sell D-Fusilli and others that sell L-Fusilli? Has anyone ever researched that?
#chemsky
🧪
#chemsky
🧪
don’t worry everyone, #chemsky can be perfect so long as we all get along. first things first, we simply need to agree whether sandwiches can be "a bit chiral".
May 31, 2025 at 9:38 AM
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
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
Reposted by Dan Gezelter
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...
www.cos.io/about/news/c...
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...
www.cos.io
May 29, 2025 at 7:51 PM
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...
www.cos.io/about/news/c...
161 messages so far, mostly “take me off this list!”
You guys. There's almost 2,600 people on the listserv that was accessed by accident. I should just quit work for the day, right?
May 19, 2025 at 5:58 PM
161 messages so far, mostly “take me off this list!”
Reposted by Dan Gezelter
*pronouncing leo XIV like arXIV*
May 9, 2025 at 10:55 AM
*pronouncing leo XIV like arXIV*
Reposted by Dan Gezelter
Congratulations to Clare Cullinan and Bennett Schmitt, our Class of 2025 Valedictorian and Salutatorian!
go.nd.edu/da4301
go.nd.edu/da4301
May 7, 2025 at 3:48 PM
Congratulations to Clare Cullinan and Bennett Schmitt, our Class of 2025 Valedictorian and Salutatorian!
go.nd.edu/da4301
go.nd.edu/da4301
The best movie about academic science ever made!
I know there's lots of love for Top Gun amongst the organikers, but most of us who have ever been involved in laser spectroscopy have a special place in our hearts for Real Genius. #PewPewPew
April 2, 2025 at 11:12 AM
The best movie about academic science ever made!
Reposted by Dan Gezelter
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.
April 1, 2025 at 11:35 PM
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!
"Can you describe your debugging strategy?"
"I mainly add print commands where the code insults itself for not working."
"I mainly add print commands where the code insults itself for not working."
March 26, 2025 at 3:52 PM
Me too!
Couldn't go to ACS Spring meeting this year, so I'm feeling like I'm missing out on the Igloo experience.
March 24, 2025 at 10:04 PM
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
It was amazing to have Professor Raychelle Burks give a lecture on my campus yesterday!
March 16, 2025 at 2:52 AM
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).
The countdown to St Patrick’s Day in Chicago continues. Who's ready to get it started?
March 5, 2025 at 5:43 PM
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).
Reposted by Dan Gezelter
Oh yes, Homer’s famous “Tes Thdpssssps.”
👍🏻
👍🏻
February 20, 2025 at 3:51 AM
Oh yes, Homer’s famous “Tes Thdpssssps.”
👍🏻
👍🏻
Reposted by Dan Gezelter
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.
🧪🌏🚰
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.
🧪🌏🚰
February 7, 2025 at 12:39 PM
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.
🧪🌏🚰
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.
January 28, 2025 at 6:46 PM
An intruder on the theory floor.
Reposted by Dan Gezelter
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...
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...
![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@jpeg)
January 22, 2025 at 2:28 PM
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...
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...