Oliver Lee
@oliver-s-lee.bsky.social
Chief project wrangler at @digichem.bsky.social
Reposted by Oliver Lee
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
September 15, 2026 at 11:39 AM
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
Who knew they made grips in Digichem colours?!
Karakal sponsorship when please 😍
Karakal sponsorship when please 😍
July 17, 2026 at 9:08 AM
Who knew they made grips in Digichem colours?!
Karakal sponsorship when please 😍
Karakal sponsorship when please 😍
Reposted by Oliver Lee
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-...
July 15, 2026 at 12:41 PM
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-...
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...
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...
June 9, 2026 at 7:23 AM
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...
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...
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...
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...
May 26, 2026 at 8:27 AM
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...
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
@tadf-papers.bsky.social
@photocat-papers.bsky.social
@compchem-papers.bsky.social
@autolab-papers.bsky.social
May 21, 2026 at 9:26 AM
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
@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
May 18, 2026 at 10:31 AM
Already putting my @icel2026.bsky.social merch to good use
Reposted by Oliver Lee
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!
March 10, 2026 at 12:39 PM
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!
Reposted by Oliver Lee
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!
February 18, 2026 at 2:30 PM
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!
Reposted by Oliver Lee
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.
January 16, 2026 at 12:29 PM
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.
Reposted by Oliver Lee
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
November 25, 2025 at 2:26 PM
Reposted by Oliver Lee
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
Reposted by Oliver Lee
Reposted by Oliver Lee
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...
Reposted by Oliver Lee
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
Reposted by Oliver Lee
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 😎
Reposted by Oliver Lee
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!
Reposted by Oliver Lee
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
Reposted by Oliver Lee
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...
Reposted by Oliver Lee
🔎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...
Reposted by Oliver Lee
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
Reposted by Oliver Lee
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...
Reposted by Oliver Lee
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
