Digichem
@digichem.bsky.social
Official twitter page for the Digichem Project; a new way to manage computational chemistry.
https://digi-chem.co.uk/
https://digi-chem.co.uk/
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Digichem
@digichem.bsky.social
· Oct 2
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
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
Experimental spectrum is published here: zurl.co/lbsnV
November 17, 2025 at 1:00 PM
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
Experimental spectrum is published here: zurl.co/lbsnV
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
November 11, 2025 at 1:00 PM
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
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).
November 7, 2025 at 1:00 PM
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).
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...
October 22, 2025 at 11:23 AM
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
October 2, 2025 at 12:15 PM
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 😎
September 23, 2025 at 1:19 PM
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!
September 5, 2025 at 11:22 AM
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!
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
September 2, 2025 at 2:50 PM
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
Congrats all! Great to see Digichem helping to power more research into OLED emitters💡
August 5, 2025 at 3:10 PM
Congrats all! Great to see Digichem helping to power more research into OLED emitters💡
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
July 22, 2025 at 8:37 AM
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...
July 15, 2025 at 3:05 PM
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...
@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...
July 9, 2025 at 10:56 AM
🔎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...
@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
July 2, 2025 at 2:55 PM
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...
June 17, 2025 at 8:48 AM
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
June 12, 2025 at 4:20 PM
How shiny is too shiny? 😎 This experiment with beautiful atoms and #blender definitively proves there are diminishing returns when polishing your orbitals
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...
June 6, 2025 at 1:58 PM
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...
🔎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...
June 4, 2025 at 3:54 PM
🔎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...
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
May 27, 2025 at 12:05 PM
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
Setting up a calculation is only half the battle. Often more of a Scientist's time can be spent analysing the results. To see how we tackle this in Digichem, check out our new gallery (digi-chem.co.uk/gallery), a mini showcase of Digichem's auto reporting feature!
May 23, 2025 at 4:01 PM
Setting up a calculation is only half the battle. Often more of a Scientist's time can be spent analysing the results. To see how we tackle this in Digichem, check out our new gallery (digi-chem.co.uk/gallery), a mini showcase of Digichem's auto reporting feature!
Delighted to announce the new home of Digichem on the web! Sign-up now so you don't miss a thing: digi-chem.co.uk/get-started
May 9, 2025 at 3:13 PM
Delighted to announce the new home of Digichem on the web! Sign-up now so you don't miss a thing: digi-chem.co.uk/get-started
Releasing today: the next hottest Digichem version! Version 6.7 brings full support for Orca 6, as well as the usual bugfixes and feature improvements. Get yours now! (You'll make buildboy's day: github.com/Digichem-Pro...).
April 29, 2025 at 11:08 AM
Releasing today: the next hottest Digichem version! Version 6.7 brings full support for Orca 6, as well as the usual bugfixes and feature improvements. Get yours now! (You'll make buildboy's day: github.com/Digichem-Pro...).