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What the hell is a Chemical Bond? This is the Hard Problem of Chemistry, the fact that we cannot define our main Paradigm. As obvious as it sounds, there's no answer to this. And it's unethical not to teach that. My most controversial article, up to now😉 degruyter.com/document/doi/1…

#PostDoc opportunity at University of Vienna in computational #DrugDiscovery & #DrugDesign (Austria) ref: 3336 | duration: 3 years | closing: 19-Jan-2025 #CADD #CompChem #cheminformatics #ML #AI #PostDocJobs #ChemPostDoc jobs.univie.ac.at/job/University…

Prof. Jiří Čížek, a true legend in the history of quantum chemistry who introduced coupled-cluster approach to electronic structure theory, has passed away. I was fortunate to work with him during my University of Waterloo years, when I was a member of Prof. Joe Paldus' group. R.I.P., Jiří

It is with the greatest sorrow that I say goodbye to my wonderful friend, colleague, and inspiration Fraser Stoddart Fraser Stoddart . Hearing him present on his first catananes and rotaxanes was a truly magical moment. Photo is from the American Chemical Society mtg in March with my

It is very sad to learn that Martin Karplus passed away on Dec 28 at age 94. He was a scholar and pioneering chemical physicist with great contributions in many areas including molecular dynamics. We interacted many times starting from my graduate time at Harvard. His legacy is

How to block being added to scummy group chats on here??

Rest in peace Martin Karplus, who won the Nobel Prize for the development of multiscale models to simulate complex chemical systems. #compchem cen.acs.org/people/obituar…

der-postillon.com/2025/01/merz-t…

Russian military intelligence GRU has reportedly tunnelled their agents, Afghan nationals, into Germany, as "refugees". Is anyone surprised that we have several brutal terrorist attacks by Afghan nationals just weeks before elections? Russia is evil. t-online.de/nachrichten/au…

Note also that our end of June meeting on quantum chemistry software development is also open for registration x.com/susisle/status…

We recently lost the founders of the CC theory in QC (my mentors), Profs. Josef Paldus (2023) and Jiří Čížek (2024). In 2023, we also lost a coinventor of the state-universal MRCC, Prof. Bogumil Jeziorski (also famous for SAPT). And now Prof. John Stanton. Very sad. Devastating.

Density functional approximation breakthrough by my super talented graduate student Danish Khan Building on the adiabatic connection, he connected the right gradient at lambda=0, to SCAN at lambda=1, and recovers the right asymptotic for lambda->infinity. Results speak for

Ab 1986 kam immer Sonntagabends die Knoff-Hoff-Show Im ZDF. Außergewöhnliche naturwissenschaftliche Phänomene werden auf unterhaltsame Weise von Joachim Bublath und Ramona Leiß präsentiert. Entwicklungen und neue Trends wurden in der Sendungen verständlich gemacht und

🚀 Quantum Chemistry 2025 Workshop ⚛️ June 20–July 3 (Register by April 20) | 📍 Mavjik, Finland Join leading experts to explore the future of reusable libraries in quantum chemistry and spark new collaborations! 🌍✨ Susi Lehtola #compchem helsinki.fi/en/conferences… #QuantumChemistry

🚀 Exciting news! Former MolSSI Software Scientist Susi Lehtola & Affiliate Lori Burns share authorship of an arXiv pub describing OpenOrbitalOptimizer—a reusable, modular library for orbital optimization & self-consistent field calculations! Check it out! arxiv.org/abs/2503.23034

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

After years of development and preparatory works, a major milestone is achieved: g-xTB aims to mark not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread. 🔗 chemrxiv.org/engage/chemrxi…

Our new ChemRxiv preprint: AIMNet2-rxn: A #MachineLearning Potential for Generalized Reaction Modeling on a Millions-of-Pathways Scale! #compchem Collaboration with Brett Savoie group. Funded by Office of Naval Research (ONR) under #MURI program chemrxiv.org/engage/chemrxi…

I remember CCL well! It stayed around a long time!