Per-Ola Norrby

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!

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...

The thianthrenation reaction of aromatic C-H bonds now has its predictive ML model for assessing both reaction feasibility and selectivity. Many thanks to the amazing team, @peonor.bsky.social, @valencekjell.com, and my colleagues at @astra-zeneca.bsky.social.
chemrxiv.org/engage/chemr...

Senior manager position available in medicinal chemistry at AstraZeneca Gothenburg: careers.astrazeneca.com/job/gothenbu...
PS. Don't contact me, I'm not involved in hiring. Just follow the link.

Access to Phenolic Pyridopyridazinones and Phthalazinones Using THP Ether-Directed Ortho Lithiation Route scouting, process research and development, and large-scale synthesis of phenol-substituted pyridopyridazinones (azaphthalazinones) and phthalazinones are reported. For the introduction of one o...

Big thanks to Helena Leuser for bringing me into this exciting collaboration. Synthetically useful, and I think we understand the reactivity difference between benzenes and pyridines. doi.org/10.1021/acs....

The first 11k of the year, I’m still aiming for the half-marathon in mid-May 😊 strava.app.link/zxtMQhpOmSb

Ah, good to see that @nsf-ccas.bsky.social made it to BlueSky, welcome!

Computational tools for the prediction of site- and regioselectivity of organic reactions The regio- and site-selectivity of organic reactions is one of the most important aspects when it comes to synthesis planning. Due to that, massive research efforts were invested into computational mo...

Really grateful to be part of this review on predictions of selectivity, driven by @lukasmsigmund.bsky.social ! doi.org/10.1039/D5SC...

🚨 We’re hiring! 🚨

Looking for a #Postdoc opportunity? Join my research group @iciq.org to work at the interface of transition metal catalysis, organic & organometallic chemistry! 🌍👩‍🔬👨‍🔬
📌 Apply now: careers.iciq.org/jobs/5601050...
🗓 Deadline: March 11
🔄 Shares appreciated!

I've enjoyed it, I've taken Snälltåget from Malmö towards Berlin, a good first step to get to Europe from Sweden, and virtually CO2-free (compared to flights).

Mechanistic Study of Photochemical Aminocarbonylation of Alkyl Iodides Catalyzed by a Palladium Catalyst Using Experimental and Computational Methods Aminocarbonylations are versatile reactions amenable to applications in convergent synthesis and isotope labeling. Herein, a mechanistic study of a previously reported visible-light-promoted aminocarbonylation of unactivated alkyl iodides is presented. This study combines in situ spectroscopy, computational chemistry, and organic chemistry techniques. A T1 excited-state promoted ligand dissociation in concert with an atom transfer radical addition was uncovered as a likely first step in the mechanism, instead of the usual three-center oxidative addition. Improvement in the reaction yield was achieved by optimizing the reaction based on mechanistic insights. This took the form of promoting a computationally uncovered cationic carbonylation pathway with the use of bidentate ligands.

Did you know that simple Pd-phosphines can be photocatalysts? Here, it enables a carbonylative coupling with little excess of CO, perfect for isotope labelling. Great mechanistic study and reaction development by Erik Sundén! doi.org/10.1021/acs....

Or ask @supersciencegrl.co.uk , she's driving this.

We have a chemistry data undergraduate internship open in Macclesfield, only a couple of days left to apply! Don't contact me, follow the link: astrazeneca.wd3.myworkdayjobs.com/Emerging-Tal...

Kinetically-Controlled Ni-Catalyzed Direct Carboxylation of Unactivated Secondary Alkyl Bromides without Chain Walking Herein, we report the direct carboxylation of unactivated secondary alkyl bromides enabled by the merger of photoredox and nickel catalysis, a previously inaccessible endeavor in the carboxylation are...

Last year, I collaborated with Kathrin Hopmann and others on understanding very different examples of Ni catalysis. It's really important to tune the reaction conditions to enable the best resting state for each reaction type.
doi.org/10.1021/jacs...
doi.org/10.1002/anie...

Computational Study of the Ir-Catalyzed Formation of Allyl Carbamates from CO2 We have employed computational methods to investigate the iridium-catalyzed allylic substitution leading to the formation of enantioenriched allyl carbamates from carbon dioxide (CO2). The reaction occurs in several steps, with initial formation of an iridium-allyl, followed by nucleophilic attack by the carbamate formed in situ from CO2 and an amine. A detailed isomeric analysis shows that the rate-determining step differs for the (R)- and (S)-pathways. These insights are essential for understanding reactions involving enantioselective formation of allyl carbamates from CO2.

Absolute enantiomer determination is hard, even from XRay, and sometimes errors are published. We believe we found such a case, from Ir-catalyzed allylation. Form your own opinion: doi.org/10.1021/acs.... Excellent computational study by Sahil Gahlawat.