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Well-tarred Flask 🇮🇹🇺🇦🇨🇦

@chemprofcramer.bsky.social
1.9K followers 752 following 3.4K posts

UMN ChemProf Emeritus. Army vet. MOOC vet. Cancer vet. Dad of 3(🙎)/2(🐈‍⬛). Chicagoan. Armed with a keyboard; eerily immune to shame. NOT speaking for UL Research Institutes here.

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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 1h
Here. Look into my eyes. You are thinking of feeding me... You are motivated to feed me... YOU WILL RISE FROM THE BED AND FEED ME! #CatSky
Merlin, a medium-haired gray tabby, is looking intently and with wide green eyes into the camera while lying on a blue bedspread
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 03/10/2026
The Wildcats tickets were pretty sweet…
view from Wildcats end zone for inaugural game at Ryan Field
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 01/10/2026
Been an interesting couple of weeks, milestone-wise. Becoming eligible for senior-citizen discounts? Kinda ambivalent about that one, tbh... But passing the 100K mark for citations on Google Scholar? Yeah, that one feels pretty good. 😊 (much credit to hundreds of collaborators, of course) 🧪
Perspective of a rider on horseback on an old rural road on a fall day. To left and right are weathered milestones, one reading LXV and other reading C with a vinculum (overbar).
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 01/10/2026
and then there's 54 years. the cover is less visually interesting, but O, the music...
Album cover for Close to the Edge, by Yes (which is simply solid green, lightening from top to bottom, with the album title and band name at top is a stylized font)
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 01/10/2026
will you let a guy go back 48 years?
Album cover for Fickle Heart by Sniff'n the Tears, best known for the single Driver's Seat, but (IMHO) otherwise loaded with artistry
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 26/09/2026
today was a pretty stunning day to put 4 lakefront miles on my Chicago running shoes! 🏃‍♂️‍➡️ 🌞 🌊
high view of Lake Michigan across Millennium Park
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 26/09/2026
not that I’m a snob, but who knew Oklahoma had imperial stout game?
on-tap list at Monk’s pub with a Caramel Puf’t on the list
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 06/09/2026
There will always be an England…
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 05/09/2026
Helpful tip, United, thanks. Mind you, sending this more than 4 hours before scheduled departure would have been MORE helpful... 🙄 #TravelLife
SMS from United Airlines reading: Important Travel Update: Since January 2026, most visitors to the UK need either an Electronic Travel Authorization (ETA) or an eVisa. Learn more here.  

Apply for an ETA here: Get an electronic travel authorization (ETA) to visit the UK: https://gofly.united.com/zYf99tOwnp

Please note that ETA applications can take up to 72 hours to be approved, so travelers are encouraged to apply well in advance of their departure date. British and Irish citizens are exempt. We look forward to welcoming you on board!
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
Indeed, COMP leadership's overlap with MERCURY leadership (a program dedicated to getting students at PUIs engaged in #CompChem research (thanks George Shields!) is one factor contribution to focus on a bright future. Go NextGen -- we need you! (CPC out <mic drop>) 14/14
picture of a very large MERCURY gathering
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
Proud to note that other purely divisional awards tend to focus on students and early career members -- kudos to all the sponsors. 13/14
The Chemical Computing Group Excellence Award for Graduate Students sponsored by Chemical Computing Group
The Wiley COMP ACS Outstanding Postdoc Award sponsored by Wiley
The OpenEye Outstanding Junior Faculty Award sponsored by OpenEye Scientific Software
ACS COMP Undergraduate Poster Awards sponsored by Wiley and COMP
The NVIDIA GPU Award sponsored by NVIDIA
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
The national ACS Award for Computers in Chemical and Pharmaceutical Research has had various sponsors since its inception, but it's been paid for by COMP itself for quite some time now. (Anyone want to pony up a mil or so to endow?) 12/14
Sponsors
•	COMP, 1999 – 2001, 2010, 2012 – present
•	Accelrys (BIOVIA), 2001 – 2007, 2011
•	Schrödinger, 2008 – 2009
•	IBM, 1996 – 1998
•	DEC, 1984 – 1995
•	2026 Recipient Michael K. Gilson (Center) is Presented with His Award by Rigoberto Hernandez, ACS President (Left) and Sponsor Representative Kira A. Campbell (Right)
•	Photo by EPNAC.com
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
An admirable feature of COMP was early attention to gender inclusivity. Scholarly work by Kate and Georgia and divisional programming to highlight work from women members. 11/14
picture of women's lunch gathering and graphs showing self-reported genders of members from 1995-2016 (decreasing male, steady female, increasing no selection for general membership, quite variable numbers for COMP leadership, but small-number statistics)
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
For those who want to wallow in hard data, the list of (recoverable) chairs, color coded by affiliation, and divisional membership. Peaked at 2707, big drop (like rest of ACS) lately. 10/14
74, Peter Lykos, IIT (0)
•	94, Karen Rappaport, Hoechst Celanese
•	95, Doug Smith, Toledo (2120)
•	96, Chris Cramer, Minnesota (2212)
•	97, Chuck Reynolds, Rohm and Haas (2207)
•	98, Frank Brown, Glaxo (2352)
•	99, George Famini, USA CRDEC (2355)
•	00, Phil Bowen, Georgia (2668)
•	01, Dave Spellmeyer, Du Pont (2663)
•	02, Bill Jorgensen, Yale (2707)
•	03, Peter Grootenhuis, Vertex (2620)
•	04, Michelle Francl, Bryn Mawr (2488)
•	05, Andy Holder, UMKC (2517)
•	06, Jeff Evanseck, Duquesne (2508)
•	07, Ralph Wheeler, Oklahoma (2386)
•	08, Wendy Cornell, Merck
•	09, Hanneke Jansen, Novartis (2169)
•	10, Curt Breneman, RPI (2216)
•	11, Kate Holloway, Merck (2248)
•	12, Jeff Madura, Duquesne (2295)
•	13, Kenny Merz, Florida (2268)
•	14, Terry Stouch, Sci for Sol (2168)
•	15, Adrian Roitberg, Florida (2067)
•	16, Ed Sherer, Merck (2087)
•	17, Chris Harwell, DE Shaw (2147)
•	18, Maria Nagan, Adelphi (2048)
•	19, Michelle Lynn Hall, Moderna (2107)
•	20, Seonah Kim, NREL (2400)
•	21, Daniel Ortwine, Genentech (2208)
•	22, Jana Shen, UMB (2047)
•	23, Ashley Ringer McDonald, CalPoly (1889)
•	24, Katrina Lexa, Denali (1944)
•	25, Lee Woodcock, USF (1930)
•	26, John Herbert, OSU (1950)
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
There was a brief period of journal churn. Wiley got out early with J. Comp. Chem. and the ACS bickered internally, ignoring its own task force which recommended creation of what is now JCTC long before it happened. 9/14
images of Journal of Computational Chemistry, Journal of Chemical Information and Computer Sciences, Journal of Molecular Graphics, and JCTC
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
COMP started with classic blind men and elephant energy when it came to turf wars. Lots of other divisional frenemies (rendered more friendly, generally, through co-hosted symposia) and associated snobbery 🤷‍♂️ 8/14
blind men and elephant image with blind men imagining COMP being other divisions, including CINF, MEDI, BIOL, PHYS, ORGN, INOR, etc.
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
Meanwhile, in industry, the urge to invest in technology is always low ... until the potential to replace FTEs is realized! Note that year after COMP's founding, ChemLit changed it's name to CINF. Budding turf war? 🤔 7/14
Edward Olson (in Drug Information Journal)
Computer Selection — A Case History (1978)
In 1968, [I] helped evaluate and justify the first laboratory automation computer system in the Upjohn Company […] We selected the IBM-1800 system, which, over the past nine years, has been developed into UPACS I — The Upjohn Physical Analytical Chemistry System. In 1968, it was a major task to convince the management […] that Laboratory Automation was a worthwhile effort. In 1977, this was no longer a problem. The [current system] is, conservatively, equivalent to an additional 25 to 30 people on our staff.
We have, during the past ten years, learned a great deal about on-line data collection and data processing. We believe the next big advance we can make in staff efficiency will come in the area of interactive data interpretation. [W]e hope to gather on-line all data on a material of unknown structure (IR, UV, 13C NMR, 1H NMR, elemental analysis, ORD, etc.) and, by interactive interpretation at a graphics terminal, determine all possible chemical structures consistent with all of the data very early in the structure determination game.
ACS Division of Chemical Literature changed its name to Division of Chemical Information CINF in 1975
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
My talk won the award for founding chair nearest the Chicago Convention Center! (about 1.3 miles to IIT) Lykos was quite the polycomp academic, passed in 2013. 6/14
Peter Lykos (IIT Obituary, 2013)
Peter Lykos joined the Department of Chemistry in 1955, retiring in 2013. He had a distinguished academic career as a physical chemist and a strong interest in the area of computers in chemistry, now known as computational chemistry. Lykos was a pioneer in the use of computers in the classroom, introducing them to IIT classes in 1959, and was also instrumental in the development of IIT's Saturday program, teaching computer science to thousands of high school students and their teachers in the 1960s.
He took a two-year leave of absence from IIT beginning in 1971 to assist the National Science Foundation in creating a new Computer Science Division Section—Computer Impact on Society. He was an active member of the American Chemical Society and helped create the ACS Division of Computers in Chemistry in 1974.
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
OK, here are some REAL data. Again, academe, pharma, other. But, biggest thing to note in charter: nobody really knew what those computers might DO, but it sure seemed like they were gonna do SOMEthing, so let's grab on! 5/14
The Beginning:  What Can Be Discerned
Founding Officers (1974)
•	Chair — Peter Lykos, IIT Chicago
•	Vice-Chair — Edward Olson, Upjohn
•	Secretary — Rudy Marcus, Caltech
•	Treasurer — Bill Lester, IBM Research
•	Member at Large — Janet Del Bene, Youngstown
•	Member at Large — Bruce Kowalski, Washington
•	Member at Large — Frank Harris, Utah
Purposes shall be improving people's lives using computers in chemistry and related disciplines; empowering a diverse community to develop and promote the innovative and interdisciplinary use of computers in chemical research and education to benefit society; and promoting all aspects of computers in chemistry by providing a forum for those engaged in academia, business, government, and industry to discuss and extend the impact of computer technology on all of chemistry and chemical biology; constituting an interface between chemistry and computer science, mathematics, statistics, and engineering; examining computer and computer-related systems in all areas of chemistry; promoting research at the frontiers of computer usage in chemistry; and fostering interdisciplinary research by nurturing interaction with other disciplines, other divisions of the SOCIETY, and other societies.
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
Thanks to all my fellow amateurs -- friends and colleagues -- who helped out! Note the usual composition of COMP: about equal mix of academia and pharma with seasoning from "other" @michellefrancl.bsky.social @adrianroitberg.bsky.social @aringermcdonald.bsky.social @hartreefocker.bsky.social
Michelle Francl, Bryn Mawr
•	John Herbert, Ohio State
•	Andy Holder, Semichem
•	Kate Holloway, Merck +
•	Bill Jorgensen, Yale
•	Seonah Kim, Colorado State
•	Jan Labanowski, Computational Chemistry List
•	Kenny Merz, Cleveland Clinic
•	Maria Nagan, Stony Brook
•	Rob Paton, Colorado State
•	Chuck Reynolds, Rohm and Haas +
•	Ashley Ringer McDonald, Cal Poly
•	Adrian Roitberg, Florida
•	Ed Sherer, Merck
•	George Shields, Furman
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
I mean, I know/knew all those purported founders, but none ever MENTIONED to me having started COMP.... But the dead giveaway of the AI halluciation? Hey, _I_ was the damn chair in 1996! 🙄 So, let's see what else we can turn up. 3/14
same as on previous slide but all crossed out with a large red X
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
Not being an historian, I started this talk asking for information from lots of folks. One, with some real LMGTFY energy, sent me their results from their favorite AI. Huh, some plausible luminaries there..., but from a 1996 Wayback machine snapshot? 🤔 2/14
Chemist as Historian:  The Journey Begins… Founding Era (1977–1983) — Verified Reconstruction
These officers are directly recoverable from early COMP webpages preserved in the Wayback Machine (1996 snapshots), which include a “History of COMP” page listing founding officers.
1977 — Founding Officers (verified)
•	Chair — Norman L. Allinger
•	Chair Elect — William L. Jorgensen
•	Secretary/Treasurer — Kenneth B. Wiberg
•	Councilor — Henry F. Schaefer III
•	Alternate Councilor — Peter Kollman
Web Era (1996–1999) — High Confidence Reconstruction
The Wayback Machine preserves complete officer lists for these years.
1996 Officers (verified from Wayback Machine)
•	Chair — Carol Parish
•	Chair Elect — Kenneth M. Merz Jr.
•	Secretary — Bernard R. Brooks
•	Treasurer — David Case
Councilor — William L. Jorgensen]
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 28/08/2026
Now that #ACSFall2026 is over, I thought I'd share my talk on the history of the Computers in Chemistry Division (presented in a HIST/PRES symposium earlier this week). Maybe some nuggets of interest for #CompChem, #ChemSky, and #SciSky... 🧪 1/14
Cover title slide reading: Past, Present, and Phenomenal Future of the Computers in Chemistry Division with my name and meeting/session details
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
7 hours old
ewe with lamb
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
best deal at the Fair!
all the milk you can drink $3
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
Barred owl!!
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
Giant squash. No notes.
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
Hey, it’s almost 10am, ok?
MN microbrewer beer flights!
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
A pepper pot!
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
Mycologists, represent!
lotta mushrooms
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
University of Minnesota cultivars! (or, when I was VPR, sweet revenue…) Haralson, Honeycrisp, SweeTango, First Kiss!
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
that’s not a rabbit, that’s a jackalope!!
monster bunny
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
training the rabbit competition judges… 🤔
rabbits!
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
roosters be crowing over all these beauties!
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
is it easy to tell a ram from a ewe? well…
a black-faced ram showing off some big, big … non-brass ones
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
time for a trim
a sheep being sheared
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
always stop 1!
Tiny Tim donuts stand
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
and I’m in!!
interior welcome wall
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
State Fair veterans know the secret Gate 9 is better than the crush at Gate 7 :-)
pic of Gate 9
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
I spoke too soon. The flock of wild turkeys blocking the bus on Como took things one level higher…
3 confused turkeys on a street corner
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 27/08/2026
on the 3, headed to The Great Minnesota Get-together, the Minnesota State Fair!! Opening day! #MNstatefiar
interior shot of Metro Transit bus
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 14/08/2026
From the rifugio (of which I did NOT take a pic) one can look up at the actual PEAK named Pisciadù, as well as down to the mountain pool that collects snowmelt and rain. If you blow the pic of the peak WAY up, you can see the cross and the little tiny hikers who've gotta get up to that summit...
Mount Pisciadù with the flags of the rifugio in the foregroundThe mountain pond shimmering more green than blue thanks to the high concentrations of certain minerals that must be dissolved (no algae...)
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 14/08/2026
After a LOT of hand-over-hand, the edge of the mesa is reached. The view down (pic 1), forward to the rifugio (pic 2, reasonably flat), and left to the additional peaks (pic 3) provides some recompense for the effort.
The view down the slot canyon showing the final bit of cable needed to reach the top safelyThe mesa, albeit studded with a few big-ass rocksThe taller bits ringing the mesa
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 14/08/2026
After the switchbacks, first a scree field (pic 1), and then some pretty steep rock. A couple of alternative routes up, depending how much you prefer a ladder (pic 2) to cables and piton steps (pic 3). (We did the latter going up and the former going down.)
The scree field (more switchbacks), but at least the mesa seems a LITTLE bit closer...The rock face (a helpful ladder for a key portion at far left)Hand-over-hand cable with a few artificial footholds hammered into the rock. Smart people hook up with D-rings. We, by contrast, winged it...
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 14/08/2026
But then you round the shoulder that takes you into the slot canyon. The view up is daunting, the view down is too, tbh. The endless switchback climb begins.
The view up to the mesathe view down to the pass
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 14/08/2026
Enjoying some vacation time in the Alto Adige. Hiked to Rifugio Pisciadù today. Starts pleasant enough -- bit of a climb onto the mountain side and then a nice stroll on trail 666 (sic) for a while...
the view from the trail up to the peaks of the massifthe view along the trail with many other ranges and valleys hazy in the backgroundthe view down to Passo Gardena -- a true saddle point for the calculus lovers in the crowd
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 13/08/2026
It's the little things... <hums happily>
New York Times Connections Badge for 50 Reverse Rainbows
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 05/08/2026
But, I admit that what I REALLY want to know is whether Big Thief used the same graphic design firm as the ACS for their Double Infinity album cover... #ChemSky
A lime with 3 rings of lime peel organized around it concentrically
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 04/08/2026
Huh. OK? 🤷‍♂️ #ChemSky
The new logo of the American Chemical Society, a blue rhombus at the center of 3 circles (in the 3 cartesian planes) to the left of a novel font reading "ACS"
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 03/08/2026
It's the little things... 😉
NYT Connections badge for 200 Purple First puzzles
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