“Polywater” was actually a thing my first years in Uni, some of my first CAS searches (ca. 1980).

Well, at least I’m known for SOMETHING. 😜

🤣🤣🤣. Fine. Which of the dozen calories?

Can we start differentiating between predicting enantioselectivity, and predicting the magnitude of the selectivity? The latter includes most recent ML models. You can identify it by the absence of negative numbers, and getting the same value for both enantiomers of the reagent/catalyst.

The difference is whether it is the nth or the first. Any subsequent review only has value if it adds something significant that no one wrote before.

Not uncommon. If a group wants to move into a subject properly, then they’ll start with an extensive literature search, and then may write a review based on that work. If it’s good quality, not a bad thing.

Oh, this resonated with me!

Tamao was definitely first, the actual oxidation is his. Fleming later added a stable phenyl group that can be converted to the essential fluoride before the oxidation. So it’s “Fleming modification of Tamao oxidation”, I’d call that Tamao-Fleming, original inventor first.

Per-Ola Norrby out skiing in Skeikampen, Norway

On my way home from the organic chemistry winter meeting #OKV39 in Norway. I really liked the format, morning ski, a few invited talks, and the rest of the presentations from young researchers, from bachelor projects to postdocs. And karaoke night yesterday 😊❄️🏔️

Wow, the “hotel room” I got at #OKV39 is actually an apartment with two bedrooms and a living room that seats 11! I should have brought my family! Hopefully the temperature goes up to -15° tomorrow, for some morning skiing before the lectures.

On my way to Norway for my first Organic Chemistry Winter meeting (with skiing) 😊⛷️, really looking forward to it! #OKV39

Rapid FF Generation via Hessian-Informed Initial Parameters and Automated Refinement The FUERZA method and its modifications have greatly improved the generation of force field parameters from electronic structure calculations. The QFUERZA method presented here addresses some of the s...

Q2MM is the most accurate method for predicting asymmetric selectivity, but developing a reaction specific method requires significant time and expertise. Mikaela just made the process simpler by implementing a modified Fuerza. Thanks to Olaf and Paul for long collaboration doi.org/10.1021/acs....

Rapid FF Generation via Hessian-informed Initial Parameters and Automated Refinement The FUERZA method and its modifications have greatly improved the generation of accurate force field parameters from electronic structure calculations. The QFUERZA method presented here addresses some...

We've inserted a modified FUERZA into Q2MM: doi.org/10.26434/che...

Nessa Carson as a flower.

@supersciencegrl.co.uk is now a part of our team, and visited Gothenburg for a week! Great to have her, and fun to have time for an outing 😊

For the first time, I predicted a Nobel prize topic correctly! I did not pre-announce it on social media this year, but @cmjaeger.bsky.social and @peonor.bsky.social can attest that I did announce my guess in person to a room of chemists 🤣 #chemsky #MOFs

Wrong this time. I did go for MOFs in the last two years, but this year I visited a Nobel Symposium that impressed me so much that I switched to Green Chem 😍. Well I’ll continue to hope for that. Well deserved, this year’s winners.

Time for the yearly prediction, I’m guessing Paul Anastas and John Warner for Green Chemistry.

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....

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/...

You need to couple this to a large database of chemical reactions. We're using it with an internal set of >48M experiments.

Precedent Finder: Locating Pareto-Optimal Reactions We present Precedent Finder, a cheminformatics search tool for locating relevant reaction information in chemical reaction databases. Precedent Finder is a multiobjective optimization, in that it retr...

We've been working for a while on a Pareto-based search for reactions. This will bring back a diverse set of high-yielding reactions similar to the query, and will favor recent, high-scale reactions. Thanks Christoph for driving this!
doi.org/10.1021/acs....

We've used Pareto selection to find a range of diverse and high-yielding precedents for synthesis reactions. Thanks for pushing this, Christoph Bauer! doi.org/10.26434/che...

Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach The direct thianthrenation of aromatic C–H bonds is a valuable late-stage functionalization strategy that can assist, for example, the development of new drugs. We herein present a predictive computat...

@lukasmsigmund.bsky.social has now enabled us not only to predict reaction selectivity with ML methods, but also the reaction feasibility, very nice work! Thanks for another great collaboration @valencekjell.com doi.org/10.26434/che...

Sometimes publication can take a while. @kannlab.bsky.social started this complex click chemistry while I was still an academic 🙂. doi.org/10.1039/D5OB...

As promised, postdoc positions at BristolUni.bsky.social available in homogeneous catalysis and computational chemistry exploring the replacement of palladium catalysts by Earth-Abundant Metals: www.bristol.ac.uk/jobs/find/de...

#ChemSky #CompChemSky #ChemJobs #UKChemJobs

It’s great meeting you again!

❤️

This came out of a Nobel symposium organized by @success-stockholm.bsky.social . Thirty eminent scientists from around the word have worked long on the text.

The Stockholm Declaration on Chemistry for the Future was launched today: www.stockholm-declaration.org I believe this will be an important guiding document in years to come. Please read, sign, and share!

This has been a spectacular conference, I’ve learned so much! A couple of satellite events remain, then I go home energized for our work on increasing sustainability!