Post Doc - Pharmacokinetic Profile Prediction Post Doc - Pharmacokinetic Profile Prediction

We are hiring a PostDoc! If you‘re interested in chemoinformatics, QSAR, AI/ML or PK/PD modelling and want to contribute to the discovery of new medicines, this is your chance!

jobs.boehringer-ingelheim.com/job/Biberach...

#Chemsky #ChemJobs #Postdoc

Our paper on noncovalent interactions is now published in @natcomms.nature.com. doi.org/10.1038/s414...
We investigate why two trusted quantum chemistry methods have shown discrepancies for large molecules. We identify and correct over-strong bonds through the CCSD(T) method. #compchem

The global kinetic–thermodynamic relationship derived from first principles What governs the relationship between the reaction rate and thermodynamic driving force? Despite decades of rate theory, no general physically grounded equation exists to relate rate and driving force...

#compchem Good read: Data-Driven Recommendation of Agents, Temperature, and Equivalence Ratios for Organic Synthesis pubs.rsc.org/en/content/a...

From now on until end of September we consider applications to @lcsolab.bsky.social for a regular PhD position starting earliest in September 2026!

For general information, see:

www.epfl.ch/labs/lcso/gr...

For details on the application process, see:

www.epfl.ch/labs/lcso/wp...

The Interface of Hybridization, Hyperconjugation, and Conformation in Organic Chemistry Teaching Hybridization is a bonding model, universally used in organic chemistry, which allows consideration of two-electron localized bonds in organic molecules. Without hybridization, it is almost impossible...

Our thoughts on the teaching of hybridization and how it impacts hyperconjugation have just been published in J. Chem. Ed.

If you know organic chemists within the education sector, please share.

pubs.acs.org/doi/10.1021/...

Thanks for the nice work 😃!

Maybe interesting for some here: AIMNet2 will also be available to be used together with the upcoming ORCA 6.1 (release next Tuesday 17/06) to run optimizations, conformational searches, NEB, etc.

Hopefully even more people will be able to try it.

Preparation of a neutral nitrogen allotrope hexanitrogen C2h-N6  - Nature The facile synthesis and spectroscopic identification of previously unreported hexanitrogen C2h-N6 is described, representing experimentally realized neutral molecular nitrogen allotropes beyond N2 th...

And when we thought we already knew all possible small molecules, N6 suddenly appears🤯
One of the most beautiful papers of the 21st century was published yesterday.
www.nature.com/articles/s41...

The ORCA 6.1 Release is approaching fast!
Save the date for June 17th, 12:00 CEST.

We will discuss many subjects at the event - here is another preview: improved Multiscale functionality in ORCA 6.1

#orca #FACCTs #compchem

The ORCA 6.1 release event is coming!
here is the schedule - we will walk you through the features and you can discuss with the developers in real time.
Looking forward to it!
#compchem #orca #FACCTs

PhD position in machine learning for photocatalysis

We are recruiting a PhD student in machine learning for photocatalysis! In this project, we will collaborate with the group of Frank Glorius @gloriusgroup.bsky.social to develop predictive tools for energy-transfer-catalyzed photocycloadditions.

Reposts appreciated!
jobs.ethz.ch/job/view/JOP...

New energy decomposition methods coming with ORCA 6.1

ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will feature various new energy decomposition methods developed by the Bistoni lab. ADLD is one of them, check out the paper doi.org/10.1021/acsc....

#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky

A new ORCA is coming!

Hydrogen-Bond-Assisted Chalcogen Transfer between Phosphine Selenides and Arsine Oxides The Brønsted acid catalysis is widely regarded as one of the most effective methods for activating inert substrates and enabling unique reactivity. In this work, we introduce the first example of H-bond-assisted chalcogen exchange between arsine oxides and phosphine selenides under mild conditions, providing a powerful approach to the synthesis of arsine selenides. The reaction proceeds successfully in both protic and aprotic solvents and is accelerated by the presence of any nonaqueous acid. This newly discovered reaction is tested for various arsine oxides R3AsO (R = Ph, Et, nBu, iPr) and phosphine selenides R3PSe (R = Ph, Me, Et, tBu) and overall demonstrates high conversion, although the use of reagents with bulky substituents significantly hinders its efficiency. The reaction mechanism involves the formation of a four-membered cyclic transition state, which requires overcoming steric and electrostatic repulsion, as well as significant distortion of the reagents’ tetrahedral geometry. Hydrogen bonding with the As═O fragment helps to reduce electrostatic repulsion between the P═Se and As═O groups, making the formation of the cyclic intermediate more favorable.

Check our new paper in @pubs.acs.org Inorganic Chemistry on how hydrogen bonding facilitates chalcogen exchange between arsine oxides and phosphine selenides.
pubs.acs.org/doi/10.1021/...
in Memoriam Prof. Dr. Lina M. Epstein (A.N.Nesmeyanov Institute of Organoelement Compounds RAS)

Join The University of Manchester, AstraZeneca, and Syngenta in a fully funded PhD program on Quantum Mechanics, Machine Learning, and Catalyst Design.

📢 Only one week left to apply! Don't miss out!

#PhD #Scholarship #QuantumChemistry #MachineLearning #CatalystDesign #CompChem

Last update of our "useful link" website: we added a few computational tools and compound databases useful for organic chemists! (Just a start, happy to add more in the future)

www.epfl.ch/labs/lcso/gr...

French scientist denied US entry after phone messages critical of Trump found France’s research minister said the scientist was traveling to Houston for a conference when his phone was searched

And the thing is, it's not even surprising. Terrifying how quickly America has ceased to be a functioning democracy. www.theguardian.com/us-news/2025...

🚀 Join Us!
We have an exciting opportunity to join our research group!

This fully funded PhD position is part of the IPCat training programme.

Feel free to reach out if you have any questions or need more information.

👉 Apply now: www.findaphd.com/phds/project...

#PhD #compchem

Just found time to read this - really enjoyed it! Give it a try.

Congratulations! 🎉🎉🎉

Stand with UKRAINE! #standWithUkraine

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecul...

The Global Optimization Algorithm (🐐) paper is out on Angewandte Chemie.

In the following days, we will try to take some time to show more of what it can do. For now, you can find already many examples on the paper.

It is already fully available on ORCA6!

onlinelibrary.wiley.com/doi/abs/10.1...

Synthesis and Reactivity of an Iron–Tin Complex with Adjacent Stannylidyne and Ferriostannylene Units Heavier transition metal carbyne analogs hold significant potential for cooperative activation of small molecules. However, complexes containing more than one heavier tetrylidyne ligand RE (E = Si, Ge...

Pleased to share our latest work on a reactive iron-tin complex. Congrats to first author Yang Liu and thanks to our collaborators at the Gschwind and Meyer groups @Uni Regensburg and Göttingen! #iron #tin #119Sn #main_group_chemistry
pubs.acs.org/doi/10.1021/...

The @acs.org has deleted its website on diversity, equity, inclusion and respect.

www.acs.org/about/divers...

Congratulations! 🎉 Really love the GOAT algorithm. Looking forward to the paper!

Computational Insights into the Mechanism of Lewis Acid‐Catalyzed Alkene‐Aldehyde Coupling The Lewis acid-catalyzed coupling of alkenes and aldehydes presents a modern, versatile synthetic alternative to classical carbonyl addition chemistry, offering exceptional regio- and stereoselectivi...

We were fascinated by the incredible Lewis Acid-Catalyzed Alkene-Aldehyde Coupling from
@MaulideLab (pubs.acs.org/doi/full/10....) and couldn’t resist diving deeper into its mechanism! Check it out! @univie.ac.at chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/...

Congratulations 🎉🎉🎉. Really cool!

Cover Feature: Flipping the Metalation of 4‐Dimethylaminopyridine: Steric Repulsion versus London Dispersion Attraction (Chem. Eur. J. 6/2025) Dispersion interactions serve as a driving force for ortho-lithiation: A significantly large and bulky substituent, rich in C−H bonds, attached to the pyridine nitrogen of 4-dimethylaminopyridine, st...

Very happy to see our paper on the cover! Go dispersion interactions!
@chemistryeurope.bsky.social
chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/...

You should try bavarian beer next time, if you have it available in Argentina. I personally enjoy it much more then the other german beers. :)

Really cool talk from Peter Schreiner @tumuenchen.bsky.social today. Always a pleasure to see dispersion effects in action.

163163 Associate professor or Tenure-track assistant professor in computational drug development

Associate professor or Tenure-track assistant professor in computational drug development, U Copenhagen 🇩🇰 employment.ku.dk/faculty/?sho... #compchem