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On the cover of Nanoscale: Lucille Kuster Marilyne Bélanger-Bouliga Nazemi Group @mat_frenette and colleagues uncover the nature of carbon–metal bonding for N-heterocyclic carbenes in Au/Ag complexes and nanoparticles using DFT-correlated Raman spectroscopy! Find out more at pubs.rsc.org/en/content/art…

ORCA6 is finally released! 🥳 Important links: * academics can download it directly from: orcaforum.kofo.mpg.de commercial entities please contact [email protected] * we have a new on-line manual: faccts.de/docs/orca/6.0/… * and updated tutorials: faccts.de/docs/orca/6.0/…

What an incredible day for computational chemists! Happy ORCA6 day! 🎉 #ORCA #DFT

ORCA 6 (FACCTs & MPI KoFo) is released and with it many more great new features! Today we would like to highlight some new features in the area of DFT, many of which were contributed by our friends from the @GrimmeLab. #ORCAqc #ORCA6 #compchem #DFT

Using B3LYP/6-31G(d,p) #compchem

Had a fantastic time hosting some of our current and past group members for BBQ last weekend! We missed a few, but already looking forward to next year. Was fun seeing Daniel enjoy playing with Marilyne Bélanger-Bouliga and hichem gamraoui 😀 Diep Nguyen Lucille Kuster Jason Malenfant & Olivier

This is where our #ΔDFT approach comes to save the day, predicting gaps with chemical accuracy at the (low) cost of a #TDDFT calculation for a large variety of INVEST molecules. Read the whole story in our recent letter with @GrimmeLab in The Journal of Physical Chemistry: pubs.acs.org/doi/abs/10.102… 3/3

The D4 dispersion correction is now available for the whole actinide series and r²SCAN-3c can also be used for these elements within ORCA6. Check out the joint paper of the @grimme_lab, the MPI Kofo, and FACCTs (FACCTs). doi.org/10.1039/D4CP01… #ORCAqc #ORCA6 #actinides

No proposal or manuscript is ever perfect, but to be effective, it does eventually need to be finished. Nothing we submit will ever be as good as it *could* be and just recognizing that can be an important step forward. Perfection is not the goal. Finished is the goal.

[Great News🎉] Thrilled to announce that our latest paper "Direct evidence for a carbon–carbon one-electron σ-bond" is now out in @nature ! Huge congrats to Takuya Takuya SHIMAJIRI , Soki Soki Kawaguchi , and all involved🎉🎊 nature.com/articles/s4158…

In 21 min sorted ou with CREST/CENSO/ANMR/ORCA -func3 wb97x-v -basis3 automatic -part4 on -funcJ pbe0-novdw -basisJ def2-TZVP -funcS pbe0-novdw -basisS pcSseg-2 -solvent chcl3 @GrimmeLab ORCA Quantum Chemistry FACCTs

PTB (xtb-docs.readthedocs.io/en/latest/ptb.…) is finally available on all platforms in xtb>=6.7.0 (github.com/grimme-lab/xtb), including conda-forge – give it a try for electron densities at DFT-level with tight-binding speed and very accurate vibrational spectroscopy intensities! ⚡️ #compchem

Join us at the free Virtual Winter School on Computational Chemistry and learn more about the features of ORCA 6! The ORCA workshop starts on Thursday, January 30th at 2 pm CET. The program and more information can be found here: winterschool.cc/program/day-4/… #ORCAqc #ORCA6 #VWSCC

Analysis of nonadiabatic molecular dynamics is challenging due to its high dimensionality and complexity. We address this by introducing ULaMDyn, an open-source Python package that automates the unsupervised analysis of large dynamics datasets. #compchem doi.org/10.1039/D4DD00…

ordinary monday ⛸️❄️ #iceskating #montreal

The #CompChem community is starting a discussion on how to build benchmarks to assess nonadiabatic dynamics. You can also contribute. Know more about this initiative here: arxiv.org/abs/2502.14569

Delighted to share that my DiffractGPT paper is now published in J. Phys. Chem. Lett.! More documentation to follow. 👉 Paper link: doi.org/10.1021/acs.jp… 👉GitHub: github.com/usnistgov/atom… 👉Colab: colab.research.google.com/github/knc6/ja… 👉Tentative WebApp: jarvis.nist.gov/jxrd/

Iron(III) complexes with luminescence lifetimes of up to 100 nanoseconds to enhance upconversion and photocatalysis Published in J. Am. Chem. Soc., Joel Wellauer and Björn Pfund in collaboration with AK Meyer Göttingen pubs.acs.org/doi/10.1021/ja…

We’re introducing Legion, a powerful tool for Multiple Spawning simulations with high flexibility! 🔹 Multiple quantum chemistry interfaces 🔹 Diverse methods & couplings 🔹 Full periodic table support 🔹 Built on Newton-X infrastructure #CompChem doi.org/10.1021/acs.jc…