Dennis Svatunek

It's alive, it's ridiculous, I love it! #newworkstation

With RAM prices like this, I doubt universities will build new clusters :-S

These get more and more ridiculous.

one of my students submitted exactly 1337 jobs on the 19th. Neat.

The amount of em-dashes in the review of my grant proposal ist suspiciously high.

also some of the dumbest statements I've ever read: "This grant must have been written by a young scientist:". Yes ... it's a grant for early career scientists.

Mine does the "thinking" thing and then answers with just a (correct) number.

Same for me. Now that there are pretty good website builders out there I will switch to a simple markdown based system next year and host for free on cloudflare pages or similar. Involves some coding but it's very limited.

Soon soaring through the sky on this beauty 🛫
Heading from the Physical Organic GRC to the Houk Research Conference. Exciting science!. #GRC #chemsky #conferenceseason

This is still an early version with limited functionality — mostly built around what we need in our own research.

Right now, the focus is on ORCA 6 compound output files, especially those using compound scripts. Support for other formats and features will grow with feedback and community input.

ChemView Beta – Lightweight Quantum Chemistry Viewer ChemView is a lightweight 3D viewer and ORCA output reader for computational chemistry. Ideal for visualizing molecular structures and analyzing quantum chemistry results.

We launched the ChemView beta, a web-based output file viewer, focused on ORCA 6.

Try it: chemview.svatunek-lab.com
Vote on features: chem-view-voting.svatunek-lab.com
Example file: chemview.svatunek-lab.com?file=data/co...

Feedback and bug reports very welcome.
#compchem #ChemSky

25 Years of Transatlantic Academic Exchange: Special Anniversary Call for U.S. Applicants — Austrian Marshall Plan Foundation

US folks:
If you have PhD students interested in 3+ months of compchem research in Austria, I can host them under the Marshall Plan Foundation’s competitive anniversary call.
Rolling selection - early contact helps. Just reach out to me.

#compchem

www.marshallplan.at/news-2025/20...

We are currently finishing up that work, I might contact you directly if stuff like that is of interest.

Thanks for your insights! Of course you are always limited by the tools. We have a quite simple solution to the cis/trans problem in structure Generation that I think could be integrated into agentic workflows like this pretty nicely.

I guess I have to stop by and try some of our transition states. ;-) Would be interesting to implement it in our workflows.

wrong structures would be used, similar with the trans-cyclooctene and cycloheptynes.

More complex problems involve finding transition states, e.g. between the trans-cycloheptene and 1,2,4,5-tetrazine, or mechanistic studies with very shallow barriers.

Hi Yunheng,
Thanks for reaching out. A seemingly simple example we had troubles with automated systems before would be "perform a geometry optimization of trans-cycloheptene C1C/C=C/CCC1 using GFN2-xTB". Default obabel and rdkit struggle with generating structures like this, unless there are checks

That sounds interesting. We do some more complex calculation workflows/have some weird molecules and I wonder if it can deal with that.

Each country has their own research grants too... And in the US grants have huge overheads and PIs have to pay tuition for their students. In the EU universities are mostly funded directly and research grants only pay for research expenses and salaries with little or even no overhead.

We now have a web-based geometry optimizer – fully client-side, no server needed! Uses semiempirical methods and works well for medium sized molecules. Supports frozen bonds, runs right in your browser. Great for pre-opt!

Just one part of a much bigger project 😉

Nice to see that our paper on substituent effects in tetrazine cycloadditions made it into the top 10% viewed papers in Chemistry - A European Journal! You can read it open access here: chemistry-europe.onlinelibrary.wiley.com/doi/full/10.... @chemistryeurope.bsky.social @chemistry-tuw.bsky.social

Can you guess when we realized that one of our software licences runs out next month? #compchem

Screenshot of a website with a periodic table color picking tool

PhD student is working on a fun side project. Element color picker for your 3D models. :-)

Are people actually using ML force fields if physics based methods are still viable? We use the ML once the systems get too big/MD too long or GFN2-xTB cannot handle the systems at all (e.g., Actinides) and from what I can tell that's usually also the case if people use ACE/MACE.

New challenge in our group: getting SCFs to converge for non-Aufbau systems.

AI and laboratory automation for supramolecular chemistry and molecular recognition at Durham University on FindAPhD.com PhD Project - AI and laboratory automation for supramolecular chemistry and molecular recognition at Durham University, listed on FindAPhD.com

Excited to be recruiting a PhD student at Durham! 🎉  Fully-funded position in digital supramolecular chemistry, combining machine learning and lab automation. Think robot chemists! 🤖🧪

www.findaphd.com/phds/project...

#phd #chemistry #ai #machinelearning #automation #durham #research #science

timing information from ORCA job showing 9 minutes 4 seconds

So....I ran a Diels-Alder transition state search (HF-3c) including frequency analysis on a refurbed 13€ dual-core computer (excluding SSD cost) in 10 minutes. 13€! This is crazy. #compchem

YouTube video by Wendover Productions How Airlines Quietly Became Banks

Yeah they seem to make more money with frequent flyer programs than with tickets: youtu.be/ggUduBmvQ_4?...