Do molecules have a natural orientation? We scientists certainly think so! But convincing a computer is much more complicated. Here's some of the ways we're tackling this problem in @digichem.bsky.social. Read more here: www.linkedin.com/posts/oliver...

It took many hours of extensive 'surgery', but I'm happy to report that our paper-crawling bots have been brought back from the brink! Check them out here: @tadf-papers.bsky.social @photocat-papers.bsky.social @compchem-papers.bsky.social @autolab-papers.bsky.social

Already putting my @icel2026.bsky.social merch to good use

Four DFT NMR calculations based on an initial conformer search of Caffeine. Even relatively minor structural changes (just CH3 rotations here) can lead to measurable changes in properties under the right conditions!

The latest Digichem release is out now digi-chem.co.uk/get-started-... ! Version 7.4 adds support for conformational searching using the CREST and CENSO engines of the Grimme group, see how it impacts the excited states of the classic OLED emitter 2CzIPN below!

Happy new year all! (We're not late are we?) Anyway to celebrate we've released Digichem 7.3, aka the NMR release! Head to digi-chem.co.uk to start running Digichem NMR simulations using Gaussian, Orca, Turbomole, and PySCF.

Everyone, please say hi to NanoKid! This intrepid little fellow is a member of the NanoPutians; molecules designed by the Tour group to look like people (mostly for educational purposes, but surely at least partially for fun). Calculated here in 3D with #Digichem 7 and #blender

A quick showcase of Digichem's NMR prediction capabilities, here recreating an experimental 1H NMR spectrum in DMSO using the Orca calculation engine. Not bad for a first try! Experimental spectrum is published here: zurl.co/lbsnV

When scientists talk about molecules 'inspired by nature', this isn't normally what they mean! Named 'Sulflower' for it's resemblance to the plant, rather than being harvested from it, we still couldn't resist taking a closer look! Rendered with #digichem 7 and #blender.

We're big 'fans' of this little molecule! Part of the propellane family, so called because of their resemblance to aircraft propellers, we take a sneak peak at this one's FMOs. Rendered with #digichem 7 and #blender

On today's episode of🔎Digiwatch:🔎 New methods for increasing k(RISC) in OLED emitters while maintaining both colour purity and efficiency! Read about this collaboration between the @ezc-group.bsky.social and Lu groups using Digichem powered computations here: doi.org/10.1002/anie...

We are very excited to announce the release version of Digichem 7.0 🎉 To celebrate, we're offering 1 month completely free to all new users. Head to digi-chem.co.uk/get-started-... to manage your computational chemistry workflow and accelerate your research #digichem

Afternoon Digichemers! Just a quick announcement that version 7.0.0-pre.24 has just been released to address an issue when uploading input files on Windows machines. Your GUI should install the new update automatically when you next log in 😎

A few screens from the recent GUI update demonstrating the new settings page. Particularly excited to have automated updates for the backend implemented in this version!

Delighted to announce that the Digichem 7 open beta is here! This version of the program is the first to feature our new desktop GUI, giving you the option to totally ditch the command line if you want. Sign up now for the free beta! digi-chem.co.uk/get-started

Always wanted to try out computational chemistry but not sure where to start? Well good news! Digichem 6.9 is here and brings full support for the open-source PySCF engine. Grab your copy from the friendliest build server around and start experimenting! github.com/Digichem-Pro...

🔎Spotted🔎 Check out this recent contribution from the @jeannecrassousiscr.bsky.social , Samuel, and @ezc-group.bsky.social groups on Se containing MR-TADF emitters in @angewandtechemie.bsky.social, showcasing some lovely Digichem powered NTO plots: doi.org/10.1002/anie...

Check out two old friends that have just been added to the gallery page: digi-chem.co.uk/gallery

On today's episode of🔎Digiwatch:🔎 Helping to unpack the mechanism behind photocatalysed bioimaging in this contribution from the Bräse and Schepers groups. Great to see Digichem involved in such fascinating research. Read the full paper here! doi.org/10.1039/D4CC...

How shiny is too shiny? 😎 This experiment with beautiful atoms and #blender definitively proves there are diminishing returns when polishing your orbitals

Another sneak-peak of the rendering capabilities of the upcoming Digichem 6.8 release (scheduled for next week, but make sure to stay tuned for more details!). Modelling for us today is the TADF emitter 4CzIPN. #tadf #blender

Testing some new rendering settings for the upcoming Digichem 6.8, ft. our old friend Benzene. Possibly gone a bit too glossy with the isosurfaces, they look worryingly edible! 😍 Rendered with #blender