Cool article about the peculiar intra- and intermolecular photophysics of #boron doped aromatics by the highly talented #compchem expert Thomas from Grimme Lab together with WagnerLab. Do yourself a favor and check it out!

Checkout MolBar, a new molecular identifier capable of describing non-central stereoisomerism like axial chirality and metal complex diastereomers. doi.org/10.26434/chemr…

xtb version 6.7.0 is now released! Use xtb to acquire density matrix and Raman activities utilizing the novel PTB method, incorporate solvation effects with the CPCM-X model, or conduct periodic force-field calculations with mcGFN-FF. #xtb #CompChem github.com/grimme-lab/xtb…

We've been quiet at Rowan recently, and are excited to share what we've been building - Rowan pKa!

We've built a workflow to quickly predict pKa values with minimal empiricism using ML potentials, and published a preprint about it: rowansci.com/features/pka-p… (also on ChemRxiv)

That’s a wrap! 🎁 A big Thank you to all speakers and participants making the #LeopoldinAIchem a truly special event!🥳 The shared knowledge, connections, and ideas have ignited a bright future💡📈

Very much enjoying the international symposium on Molecular Machine Learning hosted by @SPP2363 and Nationale Akademie der Wissenschaften Leopoldina! Still great speakers and discussions ahead 🔭 #LeopoldinAIchem Grimme Lab

Stefan Grimme enters the stage and brings us to the world of efficient QM Methods⚡️ #LeopoldinAIchem

Want to improve your solvation calculations for free? Try DRACO, a method that adjusts the atomic radii of the solute based on partial charges and coordination numbers. It works out-of-the box with major solvation model. #solvation #compchem #chemistry
doi.org/10.1021/acs.jp…

Can the machinery that scales C6 coefficients in DFT-D4 help with atomic radii in PCMs? Turns out it can! And it even provides some nice insights!
Thanks to Marcel, Christoph, and Markus Bursch from Grimme Lab for turning my idea into functioning code!
pubs.acs.org/doi/10.1021/ac…

Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set
pubs.acs.org/doi/10.1021/ac…
Grimme Lab Markus Bursch
#JCIM Vol64 Issue3 #compchem

Hansen et al. employ new DIPRO@PTB method to study charge transfer in organic semiconductors to investigate solar cells and OLEDs. Efficient and accurate insights for large scale modeling. Grimme Lab TIDE (RTG 2591)

Learn more 👇
aippub.org/4b1JsQS

Looking for data in the lanthanoid regime? Don't worry, we got you:

pubs.acs.org/doi/10.1021/ac…

#ML #CompChem

ICYMI: 'Addition and N=N bond cleavage of diazo-compounds by phosphino-phosphenium cations' from Doug Stephan, Zheng-wang Qu, Stefan Grimme and co.

Doug Stephan, Grimme Lab, Chemistry at UofT

pubs.rsc.org/en/content/art…

Check out the novel machine learning-based spin-orbit coupling correction for NMR chemical shifts by Grimme Lab and Markus Bursch that can be used together with ORCA (@faccts_orca).

doi.org/10.1039/D3CP05…

#NMR #compchem #MachineLearning

Flexible Phenanthracene Nanotubes for Explosive Detection | Journal of the American Chemical Society Grimme Lab Rheinische Friedrich-Wilhelms-Universität Bonn MIT MechE
MIT Chemistry #Phenanthrene #Nanotubes #Explosvie #Detection pubs.acs.org/doi/10.1021/ja…

Wondering which method you should use for simulating #biomolecules in solution? Than check out our new benchmark set covering conformational energies including explicit solvent molecules #solvMPCONF196 . #CompChem #DFT
onlinelibrary.wiley.com/doi/full/10.10…

Quantum chemistry can help to predict and interpret Raman spectra as recently demonstrated by Frenette and co-workers who use Grimme's (Grimme Lab) r²SCAN-3c method within the ORCA (@faccts_orca ) quantum chemistry package.

doi.org/10.1039/D3SC02…

#compchem #spectroscopy

Check out 'Addition and N=N bond cleavage of diazo-compounds by phosphino-phosphenium cations'

New from Doug Stephan, Zheng-wang Qu, Stefan Grimme and co.

Doug Stephan, Grimme Lab, Chemistry at UofT

buff.ly/3O8NvB4