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Jan @dermewes.bsky.social · 26/07/2025

REMINDER: This happens tonight at 2030 hrs CET. Looking forward to seeing you there! #DFT #COMPCHEM

Jan @dermewes.bsky.social · 16/07/2025

May I interest you in a deep dive into the Hohenberg-Kohn theorems and the Kohn-Sham approach? 🤓 👉 Follow the link and pick your favorite timeslot for the 3rd DFT&A lecture: www.reddit.com/r/comp_chem/... Links to the recordings of lectures 1 (History) & 2 (Hartree-Fock) are also available there.

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FACCTs @faccts.de · 18/06/2025

Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel! www.youtube.com/@faccts_orca ORCA 6.1 Release Event Playlist: www.youtube.com/watch?v=mRSk... #ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky

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FACCTs

FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.

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Jan @dermewes.bsky.social · 19/06/2025

For anyone who missed it: Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities. #compchem

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COSMO Lab @labcosmo.bsky.social · 17/06/2025

🎉 DFT-accurate, with built-in uncertainty quantification, providing chemical shielding anisotropy - ShiftML3.0 has it all! Building on a successful @nccr-marvel.bsky.social-funded collaboration with LRM🧲⚛️, it just landed on the arXiv arxiv.org/html/2506.13... and on pypi pypi.org/project/shif...

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Volker Blum @aimsduke.bsky.social · 18/06/2025

Congrats to everyone involved but especially @jan.hermann.name , David Williams-Young, Sebastian Ehlert, and perhaps others who I know on the author list. #chemsky #compchemsky

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Jan @dermewes.bsky.social · 14/06/2025

2nd virtual lecture in the DFT&Application series starts today at 1500hrs CET (in 15 minutes!). Topics are Hartree Fock, SCF, and their connection to DFT. Join us in Zoom: us06web.zoom.us/j/8607128794... #compchem #dft

us06web.zoom.us

Join our Cloud HD Video Meeting

Zoom is the leader in modern enterprise cloud communications.

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Kjell Jorner @valencekjell.com · 13/05/2025

We are recruiting a PhD student in machine learning for photocatalysis! In this project, we will collaborate with the group of Frank Glorius @gloriusgroup.bsky.social to develop predictive tools for energy-transfer-catalyzed photocycloadditions. Reposts appreciated! jobs.ethz.ch/job/view/JOP...

jobs.ethz.ch

PhD position in machine learning for photocatalysis

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Jan @dermewes.bsky.social · 05/04/2025

That's was indeed a very good idea. Thanks Lisa for initiating this!

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Jan @dermewes.bsky.social · 02/04/2025

Hey #compchem people from @grimmelab.bsky.social and elsewhere! Over at Reddit, we have this lovely r/comp_chem Subreddit (www.reddit.com/r/comp_chem/...), where I am gauging the interest in a virtual lecture on DFT&A. Maybe this is sth for you? Pay us a visit and leave a comment!

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Jan @dermewes.bsky.social · 27/03/2025

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 :)

topresearcherslist.com

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.

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Bernardo de Souza @bernadsz.bsky.social · 02/03/2025

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.

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Harmit Singh Malik @harmitmalik.bsky.social · 01/03/2025

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.

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Jan @dermewes.bsky.social · 01/03/2025

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

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Marcel M @mrclmllr.bsky.social · 29/01/2025

Our vDZP basis set utilized in the ⍵B97X-3c composite DFT method is now also available via www.basissetexchange.org (API-based: github.com/MolSSI-BSE/b...). 🎉 Many thanks to @Susi Lehtola & coworkers for jointly providing it there!

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Marcel M @mrclmllr.bsky.social · 12/12/2024

PTB (xtb-docs.readthedocs.io/en/latest/pt...) 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

Cover image for PTB on the "The Journal of Chemical Physics".

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Jan @dermewes.bsky.social · 24/01/2025

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

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Johannes Gorges @jogorges.bsky.social · 17/01/2025

See how well low-cost methods describe non-covalent interactions in very large complexes (up to 2000 atoms!) and test your own methods on the LNCI16 benchmark set presented in our article @synlettjournal.bsky.social doi.org/10.1055/s-00... @grimmelab.bsky.social

doi.org

Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes

Thieme E-Books & E-Journals

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Jan @dermewes.bsky.social · 17/01/2025

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!

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Geoff Hutchison @geoffhutchison.net · 09/01/2025

Yes. We shipped ANI-2 scripts with v1.99 and I have an AIMNET2 script on my laptop. The batch optimization is a suggestion from @olexandr.bsky.social and I'll implement that soon.

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Jan @dermewes.bsky.social · 07/01/2025

Very useful tutorial. Great way to experience yourself how fast and easy #compchem is with xTB.

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Chise @sailorrooscout.bsky.social · 02/01/2025

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! 🧪🧵⬇️

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Jan @dermewes.bsky.social · 26/12/2024

#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)

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Jan @dermewes.bsky.social · 20/12/2024

Superbly interesting lecture on the past, present, and future developments in #DFT, #SQM, and #compchem in general by Stefan Grimme @grimmelab.bsky.social. And it's freely available on #Youtube: youtu.be/DYblj4DwFr8?...

youtu.be

Density Functional Theory: The Natural Choice for Large Systems and Non-Experts

YouTube video by Vetenskapsakademien

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Jan @dermewes.bsky.social · 20/12/2024

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...

pubs.acs.org

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 ...

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Mario Barbatti @mbarbatti.bsky.social · 16/11/2024

A starter pack on the molecular theoretical quantum world. #compchem #molphys #theochem 🧪 go.bsky.app/UGFPoE2

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Jan @dermewes.bsky.social · 16/11/2024

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...

doi.org

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...

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Jan @dermewes.bsky.social · 16/10/2023

Upcoming talk by Stefan @grimmelab.bsky.social (today) which might have some exciting news about the next GFN-xTB type methods (there is something in the pipe!). I warmly recommend this to the #compchem Folks out there! ljc.group.cam.ac.uk/ljc-events/d...

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Jan @dermewes.bsky.social · 04/10/2023

Compchem's foothold is expanding! Let's welcome my last academic home team @grimmelab.bsky.social by giving them a follow. If further #chemsky or #compchem groups are already here, please mention them in a reply to this post. Let's make a little quick-start list for us early adopters!

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Jan @dermewes.bsky.social · 01/10/2023

A worthy first post up high in the sky: DFT poll '23 is here. With many good choices including two (!) 3c methods in the competition, one of which I have worked on myself. Great to see #compchem taking a foothold here.

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