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.
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
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.
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...!
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.
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!
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
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
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
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.
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).
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!
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💡
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
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...
