Congratulations to William Curtin, project leader of our Pillar 1, Design and Discovery of Novel Materials, on winning the Multiscale Materials Modelling (MMM) Distinguished Career Achievement Award! EPFL School of Engineering actu.epfl.ch/news/prof-curt…

Puck is making physics-based representations NCCR-MARVEL working for NCCR Catalysis. Here comes her first step. Congrats Puck

[ASAP] Localized Active Space-State Interaction: a Multireference Method for Chemical Insight ift.tt/8sgKuJD

🚨 New opening! Join the LIAC team as an industrial PhD student working on an exciting "Multi-Objective Optimisation for High-Throughput Experimentation" project. schwallergroup.github.io/positions/Indu… RT appreciated #CompChem #CompChemJobs

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures | ChemRxiv doi.org/10.26434/chemr… #compchem

And the Oscar goes to...🎭 So excited to see this out in Chemical Science! I remember thinking about this while I was preparing my PhD candidacy exam! Thanks to everyone involved Puck van Gerwen Rubén Laplaza @SergiVela85 Alberto Fabrizio clemence corminboeuf pubs.rsc.org/en/content/art…

Clemence Corminboeuf (clemence corminboeuf) et al.'s recent Chemical Science article has been featured in this Chemistry World piece 😍➡️ ow.ly/vy0e50LKvEN Read Corminboeuf et al.'s article here 🔗 ow.ly/uCGf50LKvEO

We have a new position in Chemistry/Chemical Engineering! We are especially interested in metabolic engineering, synthetic biology and high throughput methods to develop sustainable molecule production. Chemjobber EPFL epfl.ch/about/working/…

One week left to apply #PhD #compchem #ml

Excellent review on Bayesian Optimisation for Chemical Reactions by Jeff (Jeff Guo) and BOjana (BOjana Ranković) - check it out!

Happy to have contributed to this “AI in Chemical Research” issue with our overview on genetic optimisation of homogeneous catalysts! 🤖 #compchem Rubén Laplaza Puck van Gerwen Alexandre Schoepfer clemence corminboeuf EPFL Chemistry NCCR Catalysis

A great line-up of speakers + Heidelberg + spring: make sure to join! Talks on ML & multiscale simulations by Parrinello Group Mario Barbatti Tristan Bereau the Kulik Group @rociomer3 @mms_boku Renana Poranne Philippe Schwaller (he/him) Julia Westermayr and many more (twitterless) colleagues.

Can we interest you in molecules with inverted singlet-triplet excited states beyond the azaphenalenes? clemence corminboeuf and co-workers screen known molecules for Hund's rule violations to identify new targets for molecular emitters. #openaccess onlinelibrary.wiley.com/doi/10.1002/an…

Our screening paper of molecules with singlet-triplet inversions. We dig into our new database of synthesized molecules and discover two classes beyond the known azaphenalenes. Hopefully there are more to be found🤞 clemence corminboeuf Carlsbergfondet onlinelibrary.wiley.com/doi/10.1002/an…

April 15 deadline to apply for INSPIRE Master's Potentials just one month away! All the application details here: nccr-marvel.ch/outreach/equal…, numerous first-hand accounts here from past and present fellows here: nccr-marvel.ch/outreach/equal…

Nice opportunity to do chemical synthesis and data processing/ ML with a friend of mine at Firmenich in Geneva: linkedin.com/jobs/view/3526… (for master graduates +). Retweets appreciated!

Our startup has a job opening for an electrochemical or mechanical engineer! Rt welcome.

The final version of 3DReact (née EquiReact) is out! Here: pubs.acs.org/doi/10.1021/ac…. Ksenia Briling Charlotte Bunne @_vsomnath Rubén Laplaza Andreas Krause clemence corminboeuf NCCR Catalysis ! vs the preprint, discussion on InReact vs EquiReact: do we need equivariance for current rxn datasets?

Working on something new.

Dive into the latest from our lab with our newly published article in J Chem Phys! 🌟 @SimonLeonKrug1 and I have been exploring new frontiers in atomistic simulations in terms of universal Alchemical Harmonic Approximation (AHA) based potentials which seamlessly transmutate