Excited to present TS-tools, a Python package that enables automated localization of transition state structures based on a textual SMILES input. chemrxiv.org/engage/chemrxi… (1/6)

Congrats to Javier Alfonso for having his first paper as part of the group published in Digital Discovery: Repurposing Quantum Chemical Descriptor Datasets for on-the-Fly Generation of Informative Reaction Representations -- Application to HAT Reactions pubs.rsc.org/en/content/art…

I'm excited to share my first manuscript as co-corresponding author *⃣ 🤩. The González Group . Putting the pieces together on how to compute the non-radiative deactivation of #ruthenium complexes 💪. CataLight FWF DFG public | @[email protected] authors.elsevier.com/sd/article/S00…

Our latest work The González Group is finally online nature 🤩 What an honor and pleasure to have been part of this collaboration between Universität Wien and Universität Regensburg. With an amazing computational work from Elias Harrer 💪 🌟. nature.com/articles/s4158…

A 2-year postdoc position in computational chemistry & ML is available in our group at Université PSL (more info about the project below). Applications can be submitted through the CNRS job portal: emploi.cnrs.fr/Offres/CDD/UMR…. Deadline: Sept 24th. Retweets are appreciated! #chempostdoc

Hi LatinXChem, presenting my work “Development of ternary complexes with a Sticholysin conjugate, a polycationic peptide, and a DNA plasmid to promote gene delivery” at #LatinXChem24 #LatinXChemBio #Bio16 #GeneDelivery

Excited to share our new preprint: chemrxiv.org/engage/chemrxi…! Validating the performance of exchange-correlation functionals is vital to ensure the reliability of DFT calculations. Typically, these validations involve benchmarking datasets (1/8)

Go check it out! Our latest preprint is now available at ChemRxiv: doi.org/10.26434/chemr… Great collaboration with Carlo Adamo (CTM Group ) and Éric Brémond (The CTM Group )

We’re reopening applications! A 5-year position as Data Steward/Research Engineer for the chemistry departments of Université PSL is available. 💼 New deadline: February 7th. 📄 More info & application details below. 🔁 Retweets appreciated! 🙌 #chempostdoc

I am happy to share that a preprint from my PhD research has been released. In this project we incorporated a redox-active, electron-reservoir ligand to the very well known Mn(bpy) tricarbonyl electrocatalyst. 1/2

How do target definition, data distribution, and featurization impact graph-based deep learning models for thermodynamics? In BowenDeng first paper , we uncover key insights for universal, accurate predictions by focusing on 5 diverse datasets. Read more: pubs.acs.org/doi/full/10.10…

Now out in JCTC: Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning JCIM & JCTC Journals Javier Alfonso pubs.acs.org/doi/full/10.10…

Happy to see this nice collaboration with Joseph Moran out in ChemistryEur -- Abiotic Ribonucleoside Formation in Aqueous Microdroplets: Mechanistic Exploration, Acidity, and Electric Field Effects. @piejkomaciej @javielra97 …mistry-europe.onlinelibrary.wiley.com/doi/full/10.10…

Reactions of ribose relevant to the origin of metabolism occur in aqueous microdroplets but not in bulk water. Why? Computations suggest it's electric fields. Congrats @piejkomaciej; thanks to Thijs Stuyver for the great collaboration! Chemistry Europe doi.org/10.1002/ceur.2…