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Diaryltriazolium Photoswitch: Reaching a Millisecond Cycloreversion with High Stability and NIR Absorption (Stefan Hecht and co-workers) Stefan Hecht Bannwarth Lab #openaccess thanks to #ProjektDEAL onlinelibrary.wiley.com/doi/10.1002/an…

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💡📈

🚨 #Job #DeepTech We are actively looking for a #MachineLearning #Scientist with expertise in developing and using data-driven models, numerical #CompChem proficiency, and strong coding skills. Reach out now: quastify.com/jobs/ #rt appreciated

For the last talk before lunch break we have the chance to listen to Christoph Bannwarth Bannwarth Lab from the Aachen university with a speech on molecular identifier #CCSC2024

Our group is recruiting a PhD student for a project on combining traditional expert features with deep learning for reaction prediction. Reposts and spreading the word to interested people in your network appreciated! jobs.ethz.ch/job/view/JOPG_…

Computing excited states of molecular aggregates with thousands of atoms in just a couple of minutes? Check out this recent preprint on our exciton coupling variant of sTD-DFT: doi.org/10.26434/chemr…

Check out our recent paper in JCTC on tensor train optimization for conformer search. Thanks to Nils van Staalduinen and Roman Ellerbrock among others for the great work! doi.org/10.1021/acs.jc…

In his new paper, Felix presents an algorithm for conformational sampling under high pressure. The method is implemented in CREST and can be used freely. Many thanks to Philipp Pracht from the University of Heidelberg for this great cooperation. pubs.acs.org/doi/10.1021/ac…

My account will soon be turned into a student-run group account, where we will post about our research more regularly :) Alternatively, the same info will soon appear on bsky.app/profile/bannwa…

In this pre-print (ChemRxiv), we demonstrate a fast and accurate implementation of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification (P. Steinbach): 📑Read it here: doi.org/10.26434/chemr…

Highly enantiopure oxetanes via unprecedented catalytic photochemical method: In collaboration with Bach Lab, our PhD student Mike Pauls helped elucidate the reaction course by quantum chemical calculations! Thanks to all 👏 pubs.acs.org/doi/10.1021/ja…

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