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Jan @dermewes.bsky.social · Jul 26

REMINDER: This happens tonight at 2030 hrs CET.

Looking forward to seeing you there!
#DFT #COMPCHEM

Jan @dermewes.bsky.social · Jul 17

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!

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us06web.zoom.us

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Jan @dermewes.bsky.social · Jul 17

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!

Join our Cloud HD Video Meeting

Zoom is the leader in modern enterprise cloud communications.

us06web.zoom.us

1

Jan @dermewes.bsky.social · Jul 16

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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Jan @dermewes.bsky.social · Jun 19

Okay - !Rigidbodyopt and GOAT-Diversity are also very nice and impressive new features @bernadsz.bsky.social. Soo many ideas...

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Reposted by Jan

FACCTs @faccts.de · Jun 18

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

FACCTs

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

www.youtube.com

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Jan @dermewes.bsky.social · Jun 19

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

FACCTs @faccts.de · Jun 18

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

FACCTs

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

www.youtube.com

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Reposted by Jan

COSMO Lab @labcosmo.bsky.social · Jun 17

🎉 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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Reposted by Jan

Volker Blum @aimsduke.bsky.social · Jun 18

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

Arun Mannodi Kanakkithodi @mannodiarun.bsky.social · Jun 18

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

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Jan @dermewes.bsky.social · Jun 14

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 our Cloud HD Video Meeting

Zoom is the leader in modern enterprise cloud communications.

us06web.zoom.us

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Reposted by Jan

Kjell Jorner @valencekjell.com · May 13

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...

PhD position in machine learning for photocatalysis

jobs.ethz.ch

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Jan @dermewes.bsky.social · Apr 5

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

Lisa Pecher @lisipea.bsky.social · Apr 5

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

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Jan @dermewes.bsky.social · Apr 2

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 · Mar 27

You got a rank, you are in the top 2%. Congrats!

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Jan @dermewes.bsky.social · Mar 27

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

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Reposted by Jan

Bernardo de Souza @bernadsz.bsky.social · Mar 2

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 @orca-qc-official.bsky.social · Feb 26

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).

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Reposted by Jan

Harmit Singh Malik @harmitmalik.bsky.social · Mar 1

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 · Mar 1

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.

Harmit Singh Malik @harmitmalik.bsky.social · Mar 1

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?

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Jan @dermewes.bsky.social · Mar 1

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 · Mar 1

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 🚀

orca-qc-official.bsky.social @orca-qc-official.bsky.social · Feb 26

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).

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Reposted by Jan

Marcel M @mrclmllr.bsky.social · Jan 29

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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Reposted by Jan

Marcel M @mrclmllr.bsky.social · Dec 12

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