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!"
Pinned
Jan
@dermewes.bsky.social
· Nov 16
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
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...
Voting is over and the slot late next Saturday (26th Juli, 2030hrs) won.
Here is the Link to the meeting: us06web.zoom.us/j/8182541363...
Password is the r2SCAN-3c basis set without the leading "def2-" (or just send me a PM ;)
Looking forward to seeing you there!
Here is the Link to the meeting: us06web.zoom.us/j/8182541363...
Password is the r2SCAN-3c basis set without the leading "def2-" (or just send me a PM ;)
Looking forward to seeing you there!
Join our Cloud HD Video Meeting
Zoom is the leader in modern enterprise cloud communications.
us06web.zoom.us
July 26, 2025 at 2:24 PM
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.
👉 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.
From the comp_chem community on Reddit
Explore this post and more from the comp_chem community
www.reddit.com
July 16, 2025 at 7:27 AM
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.
👉 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.
Reposted by Jan
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
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
FACCTs
FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.
www.youtube.com
June 18, 2025 at 3:49 PM
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
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
For anyone who missed it:
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem
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
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
FACCTs
FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.
www.youtube.com
June 19, 2025 at 5:29 AM
For anyone who missed it:
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem
Particularly interested in @lukaswittmann.bsky.social on DRACO and the new DeltaSCF capabilities.
#compchem
Reposted by Jan
🎉 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...
June 17, 2025 at 1:18 PM
🎉 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...
Reposted by Jan
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
Breaking bonds, breaking ground: Advancing the accuracy of computational chemistry with deep learning www.microsoft.com/en-us/resear...
Using deep learning to increase the accuracy of computational chemistry and density functional theory
Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries,...
www.microsoft.com
June 18, 2025 at 2:08 PM
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
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
Join us in Zoom: us06web.zoom.us/j/8607128794...
#compchem #dft
Join our Cloud HD Video Meeting
Zoom is the leader in modern enterprise cloud communications.
us06web.zoom.us
June 14, 2025 at 12:44 PM
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
Join us in Zoom: us06web.zoom.us/j/8607128794...
#compchem #dft
Reposted by Jan
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...
Reposts appreciated!
jobs.ethz.ch/job/view/JOP...
PhD position in machine learning for photocatalysis
jobs.ethz.ch
May 13, 2025 at 8:15 AM
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...
Reposts appreciated!
jobs.ethz.ch/job/view/JOP...
That's was indeed a very good idea. Thanks Lisa for initiating this!
I realized that a #compchem DFT best-practice article was lacking in the literature, so I invited @grimmelab.bsky.social @dermewes.bsky.social @markusbursch.bsky.social and co-workers to write the article below. It was and remains super popular and well received. Great work! (9/22)
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...
onlinelibrary.wiley.com
April 5, 2025 at 3:23 PM
That's was indeed a very good idea. Thanks Lisa for initiating this!
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!
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!
From the comp_chem community on Reddit
Explore this post and more from the comp_chem community
www.reddit.com
April 2, 2025 at 8:45 PM
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!
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!
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 :)
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
March 27, 2025 at 9:51 AM
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 :)
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 :)
Reposted by Jan
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.
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.
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).
March 2, 2025 at 8:00 AM
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.
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.
Reposted by Jan
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.
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.
Heartbreaking chats this week with students thinking of giving up on their dreams of getting a PhD. They worry about getting in PhD programs and careers post PhD. My suggestions: don’t be hasty, think broadly incl EU & Canada, & careers beyond traditional academia. What’re you telling your students?
March 1, 2025 at 4:17 AM
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.
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
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 🚀
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 🚀
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).
March 1, 2025 at 2:07 PM
Reposted by Jan
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!
Many thanks to @Susi Lehtola & coworkers for jointly providing it there!
January 29, 2025 at 4:03 PM
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!
Many thanks to @Susi Lehtola & coworkers for jointly providing it there!
Reposted by Jan
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
December 12, 2024 at 1:54 PM
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
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🧶
January 24, 2025 at 7:50 PM
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🧶
Reposted by Jan
#compchemsky Good read.
January 23, 2025 at 6:54 AM
#compchemsky Good read.
Reposted by Jan
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
Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes
Thieme E-Books & E-Journals
doi.org
January 17, 2025 at 4:11 PM
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
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!
This award is well deserved! Congratulations @grimmelab.bsky.social!
Stefan Grimme receives the 2025 Chemistry Europe Award!
Learn more at https://buff.ly/3BXDVhO.
#ChemistryAward #ChemistryEurope
Learn more at https://buff.ly/3BXDVhO.
#ChemistryAward #ChemistryEurope
January 17, 2025 at 5:41 PM
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!
This award is well deserved! Congratulations @grimmelab.bsky.social!
Reposted by Jan
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.
The batch optimization is a suggestion from @olexandr.bsky.social and I'll implement that soon.
January 9, 2025 at 7:03 PM
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.
The batch optimization is a suggestion from @olexandr.bsky.social and I'll implement that soon.
Reposted by Jan
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
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
January 6, 2025 at 8:28 AM
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
doi.org/10.1021/jacs...
www.chemie.de/news/1185223...
#ORCAqc #CompChem #ChemSky #EPR
Very useful tutorial.
Great way to experience yourself how fast and easy #compchem is with xTB.
Great way to experience yourself how fast and easy #compchem is with xTB.
New year, new
#compchem
program! I just uploaded a video on how to install and run a molecular dynamics simulation with XTB from
@grimmelab.bsky.social
Please help me share!
#chemsky
#science
#chemistry
youtu.be/vty_N3ctv7E?...
#compchem
program! I just uploaded a video on how to install and run a molecular dynamics simulation with XTB from
@grimmelab.bsky.social
Please help me share!
#chemsky
#science
#chemistry
youtu.be/vty_N3ctv7E?...
How to download and install XTB (eXtended Tight Binding) program and perform molecular dynamics
YouTube video by nicolas N
youtu.be
January 7, 2025 at 10:06 PM
Very useful tutorial.
Great way to experience yourself how fast and easy #compchem is with xTB.
Great way to experience yourself how fast and easy #compchem is with xTB.
Reposted by Jan
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! 🧪🧵⬇️
January 2, 2025 at 5:00 PM
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! 🧪🧵⬇️
#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)
December 26, 2024 at 10:36 AM
#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)