Bannwarth Lab

We did a little thing there together with @BannwarthTC 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

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…

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…

Plus, check out our collaborations on photochemistry💡: - First-time description of Dexter energy transfer via conical intersections: doi.org/10.1021/jacs.1… - Shedding light on photocatalytic deracemization (P. Freund, M. Pauls, D. Babushkina): doi.org/10.1021/jacs.4… 🧵5/5

🚂 TTConf (C. Zurek, @NvanStaalduinen) - Tensor train optimization for conformational search: doi.org/10.1021/acs.jc… 🧵4/5

Hello Twitter! Here’s a look at what we the Bannwarth Lab has been up to so far: ☀️ Investigating photochemical processes with computational chemistry - efficient sampling of minimum energy crossing points (MECP): doi.org/10.1021/acs.jc… 🧵1/5

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 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…

Check out our recent paper in JCTC on tensor train optimization for conformer search. Thanks to @NvanStaalduinen and @RomanEllerbrock among others for the great work! doi.org/10.1021/acs.jc…

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…

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_…

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

🚨 #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

Credit goes to @NvanStaalduinen for this excellent piece of work!

The MolBar code allows the direct conversion of the molecule's 3D structure to the MolBar identifier. pypi.org/project/molbar/

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

@ruben_laplaza yes, it can. Enantiomers have "chirality barcodes" with inverted sign.

@BannwarthTC :O cool! Will read it later, certainly. Is it able to distinguish enantiomers?

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💡📈