Congratulations to Aniket Mandal and John Herbert on their recent publication! They consider a black-box approach for improving TD-DFT calculations, global density-dependent (GDD) tuning, which provides similar results to IE-tuning at a reduced cost. doi.org/10.1021/acs.jp…

There was a great question today from r/comp_chem about (1) why the Egret-1 models don't include long-range forces, (2) if this is why noncovalent interactions are bad, and (3) what our plan is moving forward. This is important! I'll post my full answer here + summarize below:

E=mc²+AI #compchem

Want to see an estimate of the average UV-Vis spectrum of the known metal-organic chemical space? Here you have it for 74,281 transition metal complexes, including wavelengths & intensities, charge transfers, and solvatochromic effects. All ready for your ML projects. Have fun!

The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N

We did a little thing there together with Bannwarth Lab and Grimmelab. Less orbital optimization and more configuration interaction than usual. Main finding: DFT/MRCI has a built-in implicit solvent model for eps~2: #compchem #oled

Not only would it be colored like silver, but due to a weird twist, also it's melting and boiling points would be more like it's lighter homologe: doi.org/10.1021/jacs.1… Just like Pykkö predicted way back when. #compchem

Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem doi.org/10.1515/pac-20…

The greatest feeling you can have as a scientist is realizing you’ve discovered something that no one else in the world knows yet When this happens, put your pencil down, take a deep breath and savor those three minutes before someone points out it was published fifty yrs ago

arxiv.org/abs/2506.00629 Exciting new collaboration with Guy Ohad, Leeor Kronik and others. We extend the ionisation potential theorem to localised removal, to explain the success of Wannier optimal tuning.

journals.aps.org/prl/abstract/1… Our state-specific DFT paper is finally out in PRL! We found an easy model for density-driven correlations so can develop comprehensive models for excited states. 1/n

Did you ever wonder which variant of ADC(2)/CC2 to use for your excited state calculation? 👉Our test on the STGABS27 set clearly shows how SCS/SOS are MUCH superior to the canonical variants for relative CT-CT, CT-LE energies (ST gaps) and also for emission (GS-CT/LE).

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…

The long-anticipated g-xTB paper was just released on ChemRxiv. g-xTB is the next semiempirical method from Grimme and co-workers at Rheinische Friedrich-Wilhelms-Universität Bonn. (I've heard rumors about this work for almost two years.) Here's some quick thoughts upon an initial read:

The Glorius Group is calling for a passionate postdoc who wants to shape the future of digital chemistry – where ML models, mass spectrometry, and human insight meet. ⚗️💻😀 In collaboration with: lab25, ChemInnovation 🚀 🙏 RT #chemistry Jobposting: stellen.uni-muenster.de/jobposting/4e9…

New preprint! Bond-dissociation energies tell us how strong bonds are; these values are useful but historically slow to compute. Can modern low-cost methods fix this? Jonathon Vandezande and I gathered a dataset of experimental BDEs (below) and benchmarked lots of methods.

Kinda old-school reverse Bitcoin mining: create (transmutate) Gold and fusion power created as a by-product.

> The goal of an external research talk is to teach the audience something. This is generally underappreciated Absolutely. When in doubt, make it more accessible.

Read the full post: rowansci.com/blog/modeling-…

New molecular design absorbs 2 photons to store 2 positive and 2 negative charges 100 ns lifetime, 3 eV energy storage, and 37% quantum yield A step toward multi-electron photochemistry Mathis Brändlin and Björn Pfund in Nature Chemistry nature.com/articles/s4155…