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A new non-empirical double hybrid density functional which performs well for general thermochemistry, kinetics and non-covalent tasks while remaining stable for bond dissociations. Please share your thoughts! arxiv.org/abs/2503.22661

Great start to #AI4AM conference in beautiful San Sebastián!

Dr. Clara Kirkvold presents her exciting work on a compact topological representation for reticular materials at #AI4AM; paper is in prep.! #ML #COF #MOF

AIQM methods are a viable alternative to existing DFT and semi-empirical #compchem methods. #ML methods can be robust and trustworthy! In our recent article, we show AIQM application for accurate and fast IR spectra simulations: doi.org/10.1021/acs.jp…

Please share: TWO open PhD positions in theoretical chemistry starting asap in our ERC Synergy 2DPolyMembrane on Ion transport in atomically thin 2D polymer & graphene based membranes. Deadline 30.4. verw.tu-dresden.de/StellAus/stell… #phdjobs #chemtwitter #phdlife #PhDposition #compchem

In our pre-Easter #JournalClub, Rostislav Fedorov discussed #uncertainty and #truth in #LLMs #machinelearning grynova-ccc.org/journal-club.h…

In the latest #JournalClub, Ovidiu Tirnovan delves deep into the methodologies for an accurate estimation of a fundamental property - #enthalpy of #formation #compchem grynova-ccc.org/journal-club.h…

A very busy week attending wonderful #ML4MD workshop in Helsinki (👏🏻 to Patrick, Emma, and Milica for organising) followed by the SIMPLAIX workshop in my former “academic home” HITS in Heidelberg!

We are recruiting a PhD student in machine learning for photocatalysis! In this project, we will collaborate with the group of Frank Glorius Glorius Group to develop predictive tools for energy-transfer-catalyzed photocycloadditions. Reposts appreciated! jobs.ethz.ch/job/view/JOPG_…

The Nobel Committee for Chemistry has strongly shaped the outcome of the Nobel Prize in Chemistry, at least during its first 69 years. After all, it is an award that is difficult to decouple from our human biases and interests #chemistry #NobelPrize pubs.acs.org/doi/10.1021/ac…

A new flagship quantum chemistry dataset is out! Omol25 contains more than 100 million DFT calculations across an expanse of chemical space. Collaborating with the FAIR team on this has been super fun! arxiv.org/abs/2505.08762

In today’s #good_practices #Journal_Club Dr. Clara Kirkvold discusses the #FAIR #data principles and their implementations in #chemistry grynova-ccc.org/journal-club.h…

🚨 Brand new postdoctoral researcher position in my group at Princeton University! Please apply or share with anyone interested in computational materials science and being an electron whisperer! puwebp.princeton.edu/AcadHire/apply….

In today’s #Journal_Club Stiv Llenga reviews #quantum-inspired #representations #ML #chemistry feat. papers by Miller, Anatole von Lilienfeld, Basile Curchod, Penfold, Ribas-Arino, clemence corminboeuf et al. grynova-ccc.org/journal-club.h…

Planning your ERC proposal? From the next grant competitions, expect changes in: - proposal structure, - evaluation process, - extra funding you can request, - eligibility for Starting and Consolidator Grants (from 2027). Learn more 👇👇👇 erc.europa.eu/news-events/ne…

📣 We are hiring a PhD candidate in computer-aided drug design with passion for MD simulations and ion channels to join our enthusiastic team at the University of Münster. For more details and information how to apply, please visit: uni.ms/j49p2

Great talk by Dr. Catherine Mollart at #UKPorMat UoBChemistry on how layer arrangement affects the band gaps in 2D #COFs #compchem

This was fulfilling, but very hard; the key references were often obscure or hard to find, and it's tough to understand how everything fits together. I wrote up a guide to make it easier for future aspiring quantum chemists to learn this material: corinwagen.github.io/public/blog/20…

Please share: We are looking for a PhD student in theoretical chemistry starting asap for a project on metal-free magnetism in graphene-related materials and organic 2D crystals! Deadline 18.6. verw.tu-dresden.de/StellAus/stell… #phdjobs #chemsky #chemjobs #phdlife #physics #compchem

One of the hardest parts of reaction modeling is finding TSs for large, high-dimensional systems. There are numerous methods for generating TS guesses: LST, QST3, NEB, GSM, and more. These algorithms are important but often poorly understood even by computational chemists...