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Instantly scalable, Digicloud provides a range of node sizes depending on the complexity of your problem. Scale effortlessly from the 4 CPU Micro to the 64 CPU Mega servers depending on your needs. See more here: digi-chem.co.uk/your-cluster

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Digichem @digichem.bsky.social · 30/09/2026

Digichem 8 is here! The next major Digichem release brings support for xTB calculations, a fresh look for the app homepage, molecular sketching, and so much more. See everything that's new here: digi-chem.co.uk/blog/release...

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Digichem @digichem.bsky.social · 29/09/2026

Forget about querying your job scheduler, Digichem keeps track of your calculations for you. Get instant updates as your jobs progress without having to log in to your cluster. See it for yourself here: digi-chem.co.uk/for-everyone

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Digichem @digichem.bsky.social · 28/09/2026

Did you know that Digichem renders densities too? Total electron densities, spin densities, and of course orbital densities are all included automatically. Check out some that we've prepared earlier here: digi-chem.co.uk/publication-...

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Digichem @digichem.bsky.social · 25/09/2026

Humans read documents, not data. That’s why the Digichem report will become your new favourite way to read calculation results! All of the most important data from each calculation summarised in an easy to read and recognisable format, see it here: digi-chem.co.uk/your-results

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Digichem @digichem.bsky.social · 24/09/2026

Forget about the worry of managing an entire HPC cluster by letting Digichem do it for you. No SSH keys, no node configurations, and no terminal, just a cluster ready to work for you. See it all here: digi-chem.co.uk/your-cluster

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Digichem @digichem.bsky.social · 23/09/2026

Digichem is your new command centre; view your entire computational empire straight from the dashboard. See at a glance which jobs require attention or are ready for analysis. Give it a go for yourself: digi-chem.co.uk/for-everyone

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Digichem @digichem.bsky.social · 22/09/2026

Digichem orchestrates stunning 3D renders of your molecules for you. Automatically capture every image you need for publication as part of the normal calculation workflow, no need for manual intervention. Check out the examples here: digi-chem.co.uk/publication-...

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Digichem @digichem.bsky.social · 21/09/2026

Don't go digging for your data, let Digichem find it for you. Automated calculation result parsing is just one of the ways we're modernising the computational pipeline, read more about it here: digi-chem.co.uk/your-results

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Digichem @digichem.bsky.social · 17/09/2026

Digicloud is your very own DFT cluster, without the cluster! Find out how you can start running molecular simulations with zero experience (or hardware!) here: digi-chem.co.uk/your-cluster

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Digichem @digichem.bsky.social · 15/09/2026

Human time is valuable, save yours for the science and let Digichem handle the busywork. See how Digichem manages the entire computational pipeline for you here: digi-chem.co.uk

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Reposted by Digichem

Oliver Lee @oliver-s-lee.bsky.social · 17/07/2026

Who knew they made grips in Digichem colours?! Karakal sponsorship when please 😍

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Digichem @digichem.bsky.social · 15/07/2026

Hey look, it's xTB, now on Digicloud! Developed by the github.com/grimme-lab, xTB is a semi-empirical method for (very!) rapid geometries and properties. You can even calculate a frankly irresponsible number of excited states with sTDA. Check it out! digi-chem.co.uk/get-started-...

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Reposted by Digichem

Oliver Lee @oliver-s-lee.bsky.social · 09/06/2026

When is a geometry optimisation actually done? Here's a scientist with another hot take: it depends! Read about how we're investigating this phenomenon with @digichem.bsky.social here: www.linkedin.com/posts/oliver...

A collection of graphs showing the different rates of convergence of various molecular properties

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Reposted by Digichem

Oliver Lee @oliver-s-lee.bsky.social · 26/05/2026

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...

A comparison of the different alignment algorithms in Digichem

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Reposted by Digichem

Oliver Lee @oliver-s-lee.bsky.social · 21/05/2026

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

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Reposted by Digichem

EZ-C Group @ezc-group.bsky.social · 18/05/2026

Last week, Emily, Andre, Shataram, Dongyang, and @oliver-s-lee.bsky.social ( @digichem.bsky.social ) presented their posters and had a great time at the @icel2026.bsky.social conference held at the University of Namur, #Belgium.😍🧪⚗️ @standrewsosc.bsky.social @standrewschem.bsky.social

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Digichem @digichem.bsky.social · 20/05/2026

Whoops, who's running this thing

A screenshot of the digichem bluesky account's about-us, clearly demonstrating it was copied from their twitter page without amendment

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Digichem @digichem.bsky.social · 18/05/2026

Great to see everyone at ICEl 2026 last week! If you didn't get a chance to catch our poster presentation you can find it here (and don't worry, our free trial offer is still open digi-chem.co.uk/get-started)

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Digichem @digichem.bsky.social · 10/03/2026

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!

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Digichem @digichem.bsky.social · 18/02/2026

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!

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Digichem @digichem.bsky.social · 16/01/2026

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.

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Digichem @digichem.bsky.social · 17/12/2025

6,6-Dibromindigo is an important historical dye that famously could only be harvested from sea snails, making it extremely valuable. Fortunately, synthetic dyes have now largely replaced it, leaving the snails to do important snail things! Calculated with #digichem 7 and #blender

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Digichem @digichem.bsky.social · 09/12/2025

An important drug molecule for sufferers of asthma, Montelukast is one of the medications used for long-term treatment of this respiratory condition. Here, we have a peak at the molecule's structure in 3D. Calculated with #digichem7 and #blender.

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Digichem @digichem.bsky.social · 04/12/2025

On today's episode of🔎Digiwatch:🔎 Detection of explosive compounds using organic emitters in this contribution from the Turnbull and @ezc-group.bsky.social groups, featuring frontier molecular orbital calculations from Digichem. Read the full paper here: doi.org/10.1002/adsr...!

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Digichem @digichem.bsky.social · 02/12/2025

Today we're having a look at the structure of Raltegravir, an important anti-viral medication used in the treatment of HIV/AIDS. Calculated here in 3D with #Digichem 7 and #blender.

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Digichem @digichem.bsky.social · 27/11/2025

A sneak peak of some of the NMR upgrades scheduled for Digichem 7.3, featuring a new algorithm for the detection of spin-spin coupling around symmetric rings. Thanks to Pyridine for modelling for us today and highlighting the big change this makes!

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Digichem @digichem.bsky.social · 25/11/2025

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

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Digichem @digichem.bsky.social · 19/11/2025

Happy update day Digichemers! v7.2.0 is out now, featuring a host of improvements and bugfixes. Not got your copy yet? Sign up for the free 1-month trial today! Did I mention it's free? zurl.co/WYHPn PS, you can read the patch notes here: zurl.co/Xu6PV

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Digichem @digichem.bsky.social · 17/11/2025

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

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Digichem @digichem.bsky.social · 13/11/2025

After being blown away by our last entry in this cool molecular series, we're back once again with another propellane! With it's greater blade area, [2.2.2]propellane is a real breath of fresh air, and we're big fans! Rendered with #digichem 7 and #blender.

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Digichem @digichem.bsky.social · 11/11/2025

On today's episode of🔎Digiwatch:🔎 A very cool paracyclophane bridged emitter for circularly polarised light from the Pal, Zhang, and Zysman-Colman groups. Featuring Digichem powered calculations of electronic excited states, read the full paper here: zurl.co/kKUKK

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Digichem @digichem.bsky.social · 07/11/2025

Out now: Digichem 7.0.3! This minor bugfix version fixes the default rendering engine being set to VMD (even when it wasn't available). The #Blender based Batoms renderer is now correctly set as the default, but of course you can manually change if you like (see attached image).

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Digichem @digichem.bsky.social · 05/11/2025

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.

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Digichem @digichem.bsky.social · 31/10/2025

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

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Digichem @digichem.bsky.social · 22/10/2025

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...

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Digichem @digichem.bsky.social · 02/10/2025

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

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Digichem @digichem.bsky.social · 23/09/2025

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 😎

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Digichem @digichem.bsky.social · 05/09/2025

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!

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Digichem @digichem.bsky.social · 02/09/2025

Releasing today: the next version of the Digichem GUI, bringing a whole bunch of new features, stability patches and bugfixes. Sign-up now to get your copy: digi-chem.co.uk/get-started

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Digichem @digichem.bsky.social · 05/08/2025

Congrats all! Great to see Digichem helping to power more research into OLED emitters💡

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Digichem @digichem.bsky.social · 22/07/2025

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

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Digichem @digichem.bsky.social · 15/07/2025

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...

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Digichem @digichem.bsky.social · 09/07/2025

🔎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...

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Digichem @digichem.bsky.social · 02/07/2025

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

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Digichem @digichem.bsky.social · 17/06/2025

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...

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Digichem @digichem.bsky.social · 12/06/2025

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

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Digichem @digichem.bsky.social · 06/06/2025

Out now: Digichem 6.8! This release brings full support for the Blender based rendering engine, as well as big performance improvements for cube files. Get your copy now! (or whenever you're ready; it's not going anywhere😎) github.com/Digichem-Pro...

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Digichem @digichem.bsky.social · 04/06/2025

🔎Spotted: Digichem in the wild🔎 This collaboration between the @ezc-group.bsky.social and Tariq Sajjad is a great showcase of Digichem's utility for excited states calculations (don't those density plots look crisp 😎), check out the full paper here! doi.org/10.1002/asia...

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Digichem @digichem.bsky.social · 30/05/2025

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

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