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Reposted by Kjell Jorner

Michael Pittelkow @pittelkowlab.bsky.social · 1d

I have a fully funded PhD position available in my group in Copenhagen: candidate.hr-manager.net/ApplicationI...

PhD fellowship in Organic Synthesis and Supramolecular Chemistry

The Department of Chemistry at the University of Copenhagen invites applicants for a PhD fellowship in Organic chemistry with a particular focus on supramolecul

candidate.hr-manager.net

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Kjell Jorner @valencekjell.com · 1d

Indeed! My favorite sentence is: "Since satisfactory programs for the computation of σ-system energies such as those described by Wiberg or by Hendrickson were not available to us, the systems were treated by hand calculation." 💪 Shows that Allinger was trained as an organic chemist 😉

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Kjell Jorner @valencekjell.com · 1d

To me, it is quite mysterious how the seminal contributions of Allinger were passed by. This year, it is gratifying to see that the contributions of Robson have been recognized, even though he is (today) not as well known at the other awardees on the international scene.

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Kjell Jorner @valencekjell.com · 1d

This QM/MM combination of methods was already used by Allinger and co-workers in 1967 and elaborated in subsequent work. This paper is actually cited by the scientific document, but without mentioning the use of QM/MM. As a peer reviewer, I would recommend major revisions 😉
doi.org/10.1021/ja01...

The Calculated Electronic Spectra and Structures of Some Cyclic Conjugated Hydrocarbons1,2

CONTENT TYPES

doi.org

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Kjell Jorner @valencekjell.com · 1d

The seminal contribution of Warshel and Karplus from 1972 is listed as the first combination of QM (the PPP method) and MM (a classical force field) for "complex systems". A few years ago, I had the pleasure of myself working with the PPP method and reading the extensive literature on the topic.

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Kjell Jorner @valencekjell.com · 1d

One of the areas where I would feel more competent is for the 2013 Prize on multi-scale modeling. I remember these worthy prize winners well, as I had the honor of receiving a prize for my MSc thesis from the hands of Levitt and Warshel when they visited Uppsala

www.nobelprize.org/prizes/chemi...

Nobel Prize in Chemistry 2013

The Nobel Prize in Chemistry 2013 was awarded jointly to Martin Karplus, Michael Levitt and Arieh Warshel "for the development of multiscale models for complex chemical systems"

www.nobelprize.org

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Kjell Jorner @valencekjell.com · 1d

One nice aspect of the Nobel Prize that not everyone knows is that they actually publish a short scientific document explaining the contributions of the Prize winners. The one for MOFs can be found below. As such, we can actually do "peer review" of the prizes 🧐 www.nobelprize.org/prizes/chemi...

Nobel Prize in Chemistry 2025

The Nobel Prize in Chemistry 2025 was awarded jointly to Susumu Kitagawa, Richard Robson and Omar M. Yaghi "for the development of metal–organic frameworks"

www.nobelprize.org

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Kjell Jorner @valencekjell.com · 1d

Interesting angle, but I got the impression that they got it more for the conceptual approach rather than improving any specific reaction. (Not my field though.)

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Kjell Jorner @valencekjell.com · 1d

Excellent Nobel Prize. My suggestion for next year: chemical engineering. Nobel himself was an engineer, and the prize awards achievements that "conferred the greatest benefit to humankind". Furthermore, the Prize should also be given to "improvements". When did that happen the last time?

Palli Thordarson @palliunsw.bsky.social · 1d

Indeed! Great day for Aussie chemistry. Richard Robson's work is finally being properly recognised. Congratulations also to Kitagawa and Yaghi. #ozchem

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Kjell Jorner @valencekjell.com · 2d

Maybe on should add capacity to do literature search as one of the criteria…

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Kjell Jorner @valencekjell.com · 4d

Probably this report for the update of the American recommendations. They claim to have taken abstainer bias into account www.ncbi.nlm.nih.gov/books/NBK614.... The alternative report from the “other side” was just killed by RFK it seems.

Summary

The Dietary Guidelines for Americans (DGA), a joint publication of the U.S. Department of Agriculture (USDA) and the U.S. Department of Health and Human Services (HHS), provide guidance to Americans t...

www.ncbi.nlm.nih.gov

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Kjell Jorner @valencekjell.com · 5d

Sju sjösjuka sjömän på skeppet Shanghai.

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Reposted by Kjell Jorner

Alexandrova Lab @alexandrovalab.bsky.social · 6d

✨Exciting news - the Alexandrova Group is now on Bluesky!✨

Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!

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Reposted by Kjell Jorner

Mario Krenn @mariokrenn.bsky.social · 8d

📢Several PhD and Postdoc positions in my group (focusing on AI for Scientific Discovery in Physics) at @unituebingen.bsky.social

If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...

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Kjell Jorner @valencekjell.com · 13d

I love these “back-of-the-envelope” calculations!

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Reposted by Kjell Jorner

Copéret Group @coperetgroup.bsky.social · 14d

Congrats to Colin and other awardees of the Talent Program of Catalysis and Sustainabile Chemistry prizes sponsored by
Clariant. @ethz.ch

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Reposted by Kjell Jorner

Jenny Yang @chemjen.bsky.social · 17d

This is bonkers - in popular energy-related areas, 10 -15% of the TOTAL papers are reviews or perspectives @pubs.acs.org #ACSEnergyLetters

Editorial: Should You Really be Writing A(nother) Review Manuscript?
pubs.acs.org/doi/10.1021/...

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Reposted by Kjell Jorner

Jarvist Moore Frost @jarvist.bsky.social · 17d

I'm recruiting PhD students (Imperial Chemistry), for a >Jan 2026 start.

1) Designing antimicrobial peptides with machine learning and computational chemistry approaches
2) Machine learning surrogate quantum mechanical models (particularly Tight-binding and PPP)

docs.google.com/document/d/1...

2025-09_FrostGroupPhDAdverts

September 2025 Frost group PhD adverts Overview / TL;DR Introduction The Frost Research Group Motivation / Philosophy Eligibility Funding Notes How to apply Project 1: Machine learning and computati...

docs.google.com

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Kjell Jorner @valencekjell.com · 17d

A chance to play John Cage

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Reposted by Kjell Jorner

Lucas Lang @llangresearch.bsky.social · 21d

I have an open PhD position. The exact topic is negotiable and can range from implementing new quantum-chemical methods in @orca-qc-official.bsky.social to computational studies of open-shell molecules.
🔗 Details: www.langresearch.org/open-phd-fel...

Please share!

#PhDposition #CompChem

Open PhD Fellowship in Quantum Chemistry at TU Berlin – Lang Research Group

www.langresearch.org

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Kjell Jorner @valencekjell.com · 20d

Physical organic chemistry, of course 😉

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Reposted by Kjell Jorner

Lukas Sigmund @lukasmsigmund.bsky.social · 22d

Now published in @angewandtechemie.bsky.social: Our hybrid QM/ML model for the prediction of the outcome of the aromatic thianthrenation reaction – with @peonor.bsky.social , @valencekjell.com, and many great colleagues from @astra-zeneca.bsky.social.
onlinelibrary.wiley.com/doi/10.1002/...

Predicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach

This paper presents the open-source machine learning model PATTCH, which predicts the reaction feasibility and site-selectivity of aromatic C─H thianthrenation reactions. The model was built using bo....

onlinelibrary.wiley.com

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Reposted by Kjell Jorner

SPP 2363 @spp2363.bsky.social · 23d

The second day of the kickoff meeting was a big success with many inspirational talks, and an interactive poster session💻🌟

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Kjell Jorner @valencekjell.com · 28d

They mention it in this video on CNN: edition.cnn.com/us/live-news...

Live updates: Charlie Kirk shot dead on Utah campus; FBI releases images of person of interest | CNN

A manhunt is underway for the shooter who killed Charlie Kirk, a prominent conservative political activist. The FBI released photos of a person of interest and has offered a $100,000 reward for inform...

edition.cnn.com

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Kjell Jorner @valencekjell.com · 29d

You can already run UMA with ORCA easily. It will download the model automatically. There is also support for spin states. We’re testing this for singlet/triplet organics (broken-symmetry “formalism”) and it is surprisingly good.

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