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Jan

@dermewes.bsky.social

Scientist, chemist, brewer, and dad working on the holy deep-blue grail of #OLED because: "Computers don't invent molecules, humans do!"

46 Posts706 Follower205 Folgt
Jan@dermewes.bsky.social · last yr.

Congratulations @grimmelab.bsky.social for an impressive 6th place across all disciplines: topresearcherslist.com With #compchem (DFT-D) taking first place in chemistry, and Georg Kresse (VASP/PAW-PPs/DFT) taking the 2nd place (overall, 1st in physics), I'd say: DFT is winning science :)

World's Top 2% Scientists

Discover the world's leading researchers in Stanford University's Top 2% Scientists list, based on citation impact and bibliometric indicators.

topresearcherslist.com

Bernardo de Souza@bernadsz.bsky.social · last yr.

There's an open position with Prof. Frank Neese, together with Prof. Stefan Grime to work on the next gen. of xTB in ORCA. Two of the most brilliant people out there in #compchem within a great group environment. It's a one-of-a-kind opportunity here! I have seen some data, g-xTB will be a blast.

@orca-qc-official.bsky.social · last yr.

The ORCA team is looking for a postdoctoral fellow or Ph.D. student to work on XTB methodology jointly with the group of Prof. Stefan Grimme (University of Bonn).

Harmit Singh Malik@harmitmalik.bsky.social · last yr.

Many US students don’t know how to seek opportunities outside the US. With some help from our colleagues in EU and Canada, we could put together a consolidated website of PhD opportunities and scholarships outside the US, organized by field. There might still be time for this year in some places.

Nichole Broderick, PhD@nabroderick.bsky.social · last yr.

I’m having similar conversations and sharing international opportunities a lot. I’m sure for a lot of US based trainees that feels overwhelming. I moved to Europe for my postdoc.Happy to chat with any trainees about my experience if it would be helpful.

Jan@dermewes.bsky.social · last yr.

This is a fantastic opportunity to work together with some of the finest and most inspiring scientists I know on the best #compchem software out there. #chemsky

Grimme Lab@grimmelab.bsky.social · last yr.

A unique opportunity to collaborate with our group, the Grimme lab, and Prof. Frank Neese’s department at MPI-KOFO! Join us in integrating our latest semiempirical method, g-xTB, into ORCA – unlocking access to even more molecular properties. 📈 Interested? Apply now! 📧 Please reshare this post 🚀

Jan@dermewes.bsky.social · 2y ago

Multiresonance TADF emitters are almost perfect for #OLED: brilliant deep blue emission, stable, and volatile. If only their singlet-triplet gap ΔE(ST) was a little smaller, they could harvest triplets without the need for an Ir or Pt complex. However, none of the known permutations... #compchem🧶

Overview over structural motifs found in MR-TADF emitters
Jan@dermewes.bsky.social · 2y ago

Working with Stefan has always been an inspiring pleasure. It's particularly fascinating how naturally he navigates the manifold physics that govern chemistry, always on the look for a more elegant and efficient approximation. This award is well deserved! Congratulations @grimmelab.bsky.social!

ChemistryViews@chemistryviews.bsky.social · 2y ago

Stefan Grimme receives the 2025 Chemistry Europe Award! Learn more at https://buff.ly/3BXDVhO. #ChemistryAward #ChemistryEurope

FACCTs@faccts.de · 2y ago

New year, new science! This great collaboration underlines the vast potential of predictive quantum chemistry powered by ORCA (MPI Kofo & @faccts-orca.bsky.social) and its computational spectroscopy toolkit. doi.org/10.1021/jacs... www.chemie.de/news/1185223... #ORCAqc #CompChem #ChemSky #EPR

Direct Determination of a Giant Zero-Field Splitting of 5422 cm–1 in a Triplet Organobismuthinidene by Infrared Electron Paramagnetic Resonance

Stable monocoordinated organobismuthinidenes were only recently isolated and analyzed toward their chemical and electronic structure. Quantum chemical calculations on tBu-MSFluind-Bi(I) (2) predicted ...

doi.org

Chise@sailorrooscout.bsky.social · 2y ago

THIS IS HUGE! Researchers at Stanford Medicine have devised an influenza vaccine that prompts immunity to ALL four major flu subtypes AND shows potential against bird flu, indicating a significant advancement in flu prevention and a potential increase in vaccine efficacy. Let’s talk about that! 🧪🧵⬇️

Jan@dermewes.bsky.social · 2y ago

#GFN2-xTB disrupted my #compchem workflows because it's 1000x faster than #DFT and general. Unfortunately, this comes at the cost of limited accuracy, but this is a choice. Any method can have only 2 of these 3: Accuracy (few kcal/mol), speed, and/or generality (applicable across chemical space) (1)

Jan@dermewes.bsky.social · 2y ago

Using ω-tuned DFT/LC-BLYP? Then our study on the interplay of DFT-D4 with optimal tuning might be of interest: While PBE and wB97-based RSHs are robust (no need to alter D4 params), LC-BLYP showed some VERY odd behavior. Therefore: DO NOT TUNE LC-BLYP! #compchem #dft pubs.acs.org/doi/abs/10.1...

Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends

For ground- and excited-state studies of large molecules, it is the state of the art to combine (time-dependent) DFT with dispersion-corrected range-separated hybrid functionals (RSHs), which ensures ...

pubs.acs.org

Jan@dermewes.bsky.social · 2y ago

Since things are really heating up here, let me share a personal favorite: The "Best-Practice DFT" article by Markus, Andreas, Stefan @grimmelab.bsky.social, and myself. We cast 50+ years of collective experience into "a travelers guide to modern #compchem". Enjoy the ride: doi.org/10.1002/ange...

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...

doi.org