Theorists handling QM software calculations to the experimentalists 🤓 #chemsky #compchemsky
November 9, 2025 at 10:20 PM
Theorists handling QM software calculations to the experimentalists 🤓 #chemsky #compchemsky
New from our lab #compchemsky #chemsky
New paper out in PNAS Nexus!
Molecules aren’t flat — so why should our models be?🧬
Our latest work "Stereochemistry-aware string-based molecular generation,” explores how considering stereochemistry changes the way machine learning models design molecules.
Link: doi.org/10.1093/pnas...
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Molecules aren’t flat — so why should our models be?🧬
Our latest work "Stereochemistry-aware string-based molecular generation,” explores how considering stereochemistry changes the way machine learning models design molecules.
Link: doi.org/10.1093/pnas...
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Stereochemistry-aware string-based molecular generation
Abstract. This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials de
doi.org
November 9, 2025 at 11:55 PM
New from our lab #compchemsky #chemsky
Another quick short. This is Lactose😄... #SciCandy
🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/-Mnvw...
🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/-Mnvw...
Lactose
YouTube video by SciCommStudios
youtube.com
November 9, 2025 at 3:09 PM
Another quick short. This is Lactose😄... #SciCandy
🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/-Mnvw...
🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/-Mnvw...
Hot off the press: Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes, now out in @digital-discovery.rsc.org!
👉 doi.org/10.1039/D5DD...
#compchem #chemsky #compchemsky
👉 doi.org/10.1039/D5DD...
#compchem #chemsky #compchemsky
Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes
Here we evaluate the robustness and utility of quantum mechanical descriptors for machine learning with transition metal complexes. We utilize ab initio information from the quantum theory of atoms-in...
doi.org
November 6, 2025 at 7:09 PM
Hot off the press: Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes, now out in @digital-discovery.rsc.org!
👉 doi.org/10.1039/D5DD...
#compchem #chemsky #compchemsky
👉 doi.org/10.1039/D5DD...
#compchem #chemsky #compchemsky
Nice joke but not for long :)
Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.
@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky
Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.
@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky
a woman wearing a black hat and a bow tie looks at the camera
ALT: a woman wearing a black hat and a bow tie looks at the camera
media.tenor.com
November 10, 2025 at 12:12 AM
Nice joke but not for long :)
Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.
@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky
Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.
@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky
🔥New and HOT in Chemical Science!
"A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles" by Stefan Grimme et al. from the Mulliken Center for Theoretical Chemistry.
Read it for free here: doi.org/10.1039/D5SC...
#compchemsky
"A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles" by Stefan Grimme et al. from the Mulliken Center for Theoretical Chemistry.
Read it for free here: doi.org/10.1039/D5SC...
#compchemsky
November 6, 2025 at 2:24 PM
🔥New and HOT in Chemical Science!
"A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles" by Stefan Grimme et al. from the Mulliken Center for Theoretical Chemistry.
Read it for free here: doi.org/10.1039/D5SC...
#compchemsky
"A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles" by Stefan Grimme et al. from the Mulliken Center for Theoretical Chemistry.
Read it for free here: doi.org/10.1039/D5SC...
#compchemsky
A failure case for deep-learning potential: the TS1 geometry is so weird that UMA and Orb-v3 underestimate the barrier by ~15 kcal/mol, likely because it far from the training set. Handling chemical reactions is extremely hard for general deep learning models.
#compchem #compchemsky
#compchem #compchemsky
November 2, 2025 at 1:40 AM
A failure case for deep-learning potential: the TS1 geometry is so weird that UMA and Orb-v3 underestimate the barrier by ~15 kcal/mol, likely because it far from the training set. Handling chemical reactions is extremely hard for general deep learning models.
#compchem #compchemsky
#compchem #compchemsky
Exciton transport made easy with 𝗙𝗢𝗖𝗗𝗙𝗧 𝗶𝗻 𝗔𝗗𝗙 💡
Calculate singlet & triplet transfer integrals, explore distance/orientation effects in pyrene dimers, and extend to larger systems.
youtu.be/oKP_4XI4iXw #compchemsky #matsky
Calculate singlet & triplet transfer integrals, explore distance/orientation effects in pyrene dimers, and extend to larger systems.
youtu.be/oKP_4XI4iXw #compchemsky #matsky
Exciton Transfer Integrals with FOCDFT in ADF | Singlet and Triplet States | AMS
YouTube video by AmsterdamDensityFunctional
youtu.be
October 27, 2025 at 10:48 AM
Exciton transport made easy with 𝗙𝗢𝗖𝗗𝗙𝗧 𝗶𝗻 𝗔𝗗𝗙 💡
Calculate singlet & triplet transfer integrals, explore distance/orientation effects in pyrene dimers, and extend to larger systems.
youtu.be/oKP_4XI4iXw #compchemsky #matsky
Calculate singlet & triplet transfer integrals, explore distance/orientation effects in pyrene dimers, and extend to larger systems.
youtu.be/oKP_4XI4iXw #compchemsky #matsky
October 27, 2025 at 11:32 AM
👉Also Sorbonne bsky.app/profile/sorb... pulled out of 'THE' University Ranking 👇
Important step in times of massive, systematic gaming by Universities, being a main incentive for Hyperprolific Publishing, Citation Cartels, Paper Mills & Junk Science!
#researchintegrity, #Chemsky, #CompChemSky
Important step in times of massive, systematic gaming by Universities, being a main incentive for Hyperprolific Publishing, Citation Cartels, Paper Mills & Junk Science!
#researchintegrity, #Chemsky, #CompChemSky
Why Sorbonne pulled out of university ranking
France’s Sorbonne University plans to leave the Times Higher Education (THE) Rankings, adding its name to a growing number of universities rejecting lists that play one institution off against another...
sciencebusiness.net
October 19, 2025 at 5:50 AM
👉Also Sorbonne bsky.app/profile/sorb... pulled out of 'THE' University Ranking 👇
Important step in times of massive, systematic gaming by Universities, being a main incentive for Hyperprolific Publishing, Citation Cartels, Paper Mills & Junk Science!
#researchintegrity, #Chemsky, #CompChemSky
Important step in times of massive, systematic gaming by Universities, being a main incentive for Hyperprolific Publishing, Citation Cartels, Paper Mills & Junk Science!
#researchintegrity, #Chemsky, #CompChemSky
Some frivolous Friday fun! This is Theobromine!😄... #SciCandy
🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/FGtEY...
🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/FGtEY...
Theobromine, SciCandy - a Molecule Present in Chocolate (and Tea) #chemistry
YouTube video by SciCommStudios
youtube.com
October 17, 2025 at 4:23 PM
Some frivolous Friday fun! This is Theobromine!😄... #SciCandy
🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/FGtEY...
🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/FGtEY...
This is a fantastic opportunity for any recent (or soon to graduate) PhDs in Chemistry. I'm happy to support applications for theoretical chemists. Get in touch! Nominations are due on 31st October! physicalsciences.ucla.edu/bhaumik-priz... #compchemsky #chemjobs
Bhaumik Prize Postdoctoral Fellows Program
The Departments of Chemistry and Biochemistry and Physics and Astronomy at the University of California, Los Angeles (UCLA) invites nominations for the Bhaumik Prize Postdoctoral Fellows Program.
physicalsciences.ucla.edu
October 15, 2025 at 3:12 PM
This is a fantastic opportunity for any recent (or soon to graduate) PhDs in Chemistry. I'm happy to support applications for theoretical chemists. Get in touch! Nominations are due on 31st October! physicalsciences.ucla.edu/bhaumik-priz... #compchemsky #chemjobs
Hot off the press! new #CoverArt for @kasperspedersen.bsky.social Read the article here www.cell.com/chem/fulltex...
Molecular alloying drives valence change in a van der Waals antiferromagnet
🐡🧪⚗️ #Cinema4D #compchemsky
Molecular alloying drives valence change in a van der Waals antiferromagnet
🐡🧪⚗️ #Cinema4D #compchemsky
October 9, 2025 at 3:28 PM
Hot off the press! new #CoverArt for @kasperspedersen.bsky.social Read the article here www.cell.com/chem/fulltex...
Molecular alloying drives valence change in a van der Waals antiferromagnet
🐡🧪⚗️ #Cinema4D #compchemsky
Molecular alloying drives valence change in a van der Waals antiferromagnet
🐡🧪⚗️ #Cinema4D #compchemsky
Some non-MOF content today to clean your palate.
Want 70x fast, 2x accurate Hessians for any equivariant machine learning force field? We got you!
#compchemsky #chemsky #machinelearning #mlff
Want 70x fast, 2x accurate Hessians for any equivariant machine learning force field? We got you!
#compchemsky #chemsky #machinelearning #mlff
What do transition state search, geometry relaxation, zero point energy corrections, and extrema classification have in common? They all require Hessians!
The problem is, accurate Hessians are really expensive, even with MLIPs. We say, just shoot 'em from the HIP! 🤠
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The problem is, accurate Hessians are really expensive, even with MLIPs. We say, just shoot 'em from the HIP! 🤠
[1/4]
October 8, 2025 at 6:14 PM
Some non-MOF content today to clean your palate.
Want 70x fast, 2x accurate Hessians for any equivariant machine learning force field? We got you!
#compchemsky #chemsky #machinelearning #mlff
Want 70x fast, 2x accurate Hessians for any equivariant machine learning force field? We got you!
#compchemsky #chemsky #machinelearning #mlff
We conducted a #ChemNobel prediction poll in the group on the #NobelPrize in Chemistry Eve!
(PS: we might be a little biased 😉) #chemsky #compchem #compchemsky
(PS: we might be a little biased 😉) #chemsky #compchem #compchemsky
October 8, 2025 at 3:14 AM
We conducted a #ChemNobel prediction poll in the group on the #NobelPrize in Chemistry Eve!
(PS: we might be a little biased 😉) #chemsky #compchem #compchemsky
(PS: we might be a little biased 😉) #chemsky #compchem #compchemsky
I know this has been one of the most widely requested features. Should be in the release on 10/23
#chemsky #compchemsky #opensource
#chemsky #compchemsky #opensource
If you've been wondering about the status of the AutoOptimize interactive optimization in Avogadro2 - coming later this month 👀
October 6, 2025 at 2:02 PM
I know this has been one of the most widely requested features. Should be in the release on 10/23
#chemsky #compchemsky #opensource
#chemsky #compchemsky #opensource
Tested out some water clusters during lunch.
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)
At some point I'll add some simple dynamics…
#compchem #compchemsky
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)
At some point I'll add some simple dynamics…
#compchem #compchemsky
October 6, 2025 at 5:52 PM
Tested out some water clusters during lunch.
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)
At some point I'll add some simple dynamics…
#compchem #compchemsky
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)
At some point I'll add some simple dynamics…
#compchem #compchemsky
Happy Monday! Here is some more cover art for @rscbooks.rsc.org This one was for 'Sustainability in TIDES Chemistry'
#coverart 💊🐡🧪⚗️🧶🧬 #Cinema4D #compchemsky
#coverart 💊🐡🧪⚗️🧶🧬 #Cinema4D #compchemsky
October 6, 2025 at 10:58 AM
Happy Monday! Here is some more cover art for @rscbooks.rsc.org This one was for 'Sustainability in TIDES Chemistry'
#coverart 💊🐡🧪⚗️🧶🧬 #Cinema4D #compchemsky
#coverart 💊🐡🧪⚗️🧶🧬 #Cinema4D #compchemsky
Not sure this was intended as a materials discovery sign... but it is now #chemsky #compchemsky
October 4, 2025 at 4:53 PM
Not sure this was intended as a materials discovery sign... but it is now #chemsky #compchemsky
🧪 Simplicity engineered for magnetism 🧲
📢 Preprint: Cr(pyrazine)₃ - maybe the simplest MOF with potential voids known. Built from Cr(III) + radical pyrazine linkers, this perovskite analogue shows magnetic interactions rivaling the strongest known in inorganic materials, stabilizing order above RT.
📢 Preprint: Cr(pyrazine)₃ - maybe the simplest MOF with potential voids known. Built from Cr(III) + radical pyrazine linkers, this perovskite analogue shows magnetic interactions rivaling the strongest known in inorganic materials, stabilizing order above RT.
October 4, 2025 at 12:44 PM
For anyone near the Research Triangle (North Carolina): The groups of Yosuke Kanai and ours will be organizing a Theory Training Workshop - primarily intended for incoming graduate students or postdoc but open to anyone (subject to capacity):
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
2025 HybriD3 Materials Theory Training Workshop
The 2025 HybriD3 Theory Training Workshop will be held at Duke University on November 21 and 22, 2025. The workshop is aimed at graduate students and postdocs entering the field; senior undergraduate ...
hybrid3.duke.edu
October 4, 2025 at 1:46 PM
For anyone near the Research Triangle (North Carolina): The groups of Yosuke Kanai and ours will be organizing a Theory Training Workshop - primarily intended for incoming graduate students or postdoc but open to anyone (subject to capacity):
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
hybrid3.duke.edu/workshops/20...
#chemsky #compchemsky
✨Exciting news - the Alexandrova Group is now on Bluesky!✨
Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!
Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!
October 3, 2025 at 10:45 PM
✨Exciting news - the Alexandrova Group is now on Bluesky!✨
Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!
Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!
#compchemsky
Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data.
Found a really nice #opensource #openscience plotting library
Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data.
Found a really nice #opensource #openscience plotting library
September 27, 2025 at 5:04 PM
#compchemsky
Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data.
Found a really nice #opensource #openscience plotting library
Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data.
Found a really nice #opensource #openscience plotting library
From @maxdietz.bsky.social and Simon Aldridge’s group, an example of a main-group tin-carbonyl complex (@science.org).
Above 0 degrees Celsius, this CO complex rearranges to form a tin carbene complex.
🔗 CSD Entry ELAMIR: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Above 0 degrees Celsius, this CO complex rearranges to form a tin carbene complex.
🔗 CSD Entry ELAMIR: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
September 26, 2025 at 10:18 AM
From @maxdietz.bsky.social and Simon Aldridge’s group, an example of a main-group tin-carbonyl complex (@science.org).
Above 0 degrees Celsius, this CO complex rearranges to form a tin carbene complex.
🔗 CSD Entry ELAMIR: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Above 0 degrees Celsius, this CO complex rearranges to form a tin carbene complex.
🔗 CSD Entry ELAMIR: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky