#CompChem

2025-05-22

ORCA 6.1 (FACCTs & MPI KOFO) will feature various new energy decomposition methods developed by the Bistoni lab. ADLD is one of them, check out the paper doi.org/10.1021/acscentsci.5c0.

New energy decomposition features coming with ORCA 6.1
2025-05-15

UMA: A Family of Universal Models for Atoms
ai.meta.com/research/publicati

family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and
generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest
training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials,
and catalysts.

#ml #deepLearning #compChem #computational #chemistry #AImodels

2025-05-15

“Built with the high-performance quantum chemistry program package ORCA (Version 6.0.1), OMol25 contains simulations of large atomic systems that, until now, have been out of reach.” - Meta

Meta Blog post: ai.meta.com/blog/meta-fair-sci

Evan Spotte-Smith (they/them)ewcspottesmith.bsky.social@bsky.brid.gy
2025-05-14

It's finally done (enough for a preprint)! Today, in collaboration with so many folks at Meta (shout-out Daniel Levine and Muhammed Shuaibi, who put in superhuman levels of work), Berkeley, Stanford, NYU, and more, I'm proud to announce the Open Molecules 2025 (OMol25) dataset! #CompChem #ML đŸ§Ș ⚗

The Open Molecules 2025 (OMol2...

2025-05-14

ORCA 6.1 (FACCTs & MPI Kofo) will bring many exciting new features. In the next weeks, we would like to preview some of them for you today starting with spectroscopy. Stay tuned for more!

New spectroscopy features in ORCA 6.1.

Analytic Raman Intensities
CCSD(T) NMR
CCSD(T) EPR
CCSD X-Ray Absorption
2025-05-12

Save the date! ORCA 6.1 (FACCTs & MPI KOFO) will be released on 17 June 2025.

ORCA 6.1 release on 17 June 2025!
2025-05-08

The accessibility of state-of-the-art quantum chemistry is a core aspect of ORCA. We are therefore particularly proud that ORCA (FACCTs & Max-Planck-Institut fĂŒr Kohlenforschung) is being used in such innovative projects as El Agente (@acceleration_c, @aspuru) an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts.
Check it out!

arxiv.org/abs/2505.02484

2025-05-03

Check out our work, titled "Approach to Evaluating Reorganization Energies of Interfacial Electrochemical Reactions," (pre-print: chemrxiv.org/engage/chemrxiv/a) performed with Sijia Ke, Chenqi Fan, Jeffrey B. Neaton, Peter Agbo, and my supervisor Frances A. Houle at the Berkeley Lab, with support from the LiSA DOE Hub (liquidsunlightalliance.org/). #compchem

2025-04-28

My boss on LinkedIn with the new collaborators(?!)

#korpiklaani #drugdesign #compchem #professor #AcademicChatter

Antti Poso on Linkedin:
Drug design meets Korpiklaani. How? You can only guess but the proof is here.

Below a picture of a drug design professor posing with Korpiklaani.
2025-04-24

Check out our collaboration with the Grimme group on the derivation and implementation of analytical SCF gradients for the conductor-like polarizable continuum model with non-static radii (cf. the DRACO model).

doi.org/10.1002/jcc.70099

NMR Online Limitednmronline@mstdn.science
2025-04-15

>> ...

NMR Online - ELEMENTS: The FREE web NMR spectroscopy software suite

■ v1.00 // REUBEN

-- [coming soon]

Even though we've taken a break from #NMRchat, we've not stopped making connections and engineering our free #NMR software suite.

! More news soon.

_ end transmission //

>> ...

#bioinformatics #biology #biochemistry #biophysics #chemistry #CompChem #metabolomics #NMROnline #physics #spectroscopy #StructuralBiology

NMR Online - ELEMENTS: The FREE web NMR spectroscopy software suite
Bose-Einstein-KondensatMWNautilus@mstdn.social
2025-04-09

A few images from yesterdays first #HoloDeck presentation at Prof. Varshneys #lab at the #Indian Institute of #Science (#IISc) in #Bangalore (#India), where people enjoyed 'playing molecules'.

Holodeck, also known as the Rechenkraft.net #Molecular #AR Environment is our #OpenSource approach - based on the @tiltfive hardware - to visualize molecular #structures in #3D for #education & #research & #development purposes.

#DIYbio #instruments #bioinformatics #CompChem #AugmentedReality #STEM #MINT

2025-04-07

#RobSelects preprint of the week #ChemRxiv: Restricting computational chemistry benchmark sets in size while keeping their error distributions. #compchem doi.org/10.26434/chemrxiv-2025

Andrés Manuel ÁlvarezAndresMacons
2025-04-06

A pleasant and instructive reading before going to sleep đŸ€“

Book from Yu Lan (Wiley ed) titled "Computational Methods in Organometallic Catalysis. From Elementary Reactions to Mechanism"
2025-04-04

Check out the recent work by
â€ȘOlexandr Isayev (@olexandr) and co-workers utilizing ORCA to create DFT reference data in the framework of their Transferable Machine Learning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions.

chemrxiv.org/engage/chemrxiv/a

2025-03-26

#RobSelects paper of the week #angew_chem: A global optimization and structure sampling algorithm that does not rely on molecular dynamics. #compchem doi.org/10.1002/anie.202500393

2025-03-26

Check out the recent work by Pantazis and Santra (MPI Kofo) who use ORCA's rich quantum chemistry toolkit to investigate the conformational profile of Galactose-α-1,3-Galactose (α-Gal) and the structural basis of its immunological response.

doi.org/10.1002/chem.202500050

Bose-Einstein-KondensatMWNautilus@mstdn.social
2025-03-25

6/n If you want to support our work, you could become part of our #community efforts by a Rechenkraft.net #charity #membership and add your ideas to ours. ;-)
#DIYbio #lab #instruments #OpenSource #chemistry #bioinformatics #CompChem #AugmentedReality #MINT #Schule #Lehre #STEM #education #TiltFive

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