Hi NMR spectroscopy friends,
Apologies for the silent running.
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Aside from engineering the remaining features in ELEMENTS, we have also been navigating through some opportunities that have come our way.
... more news soon!
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#bioinformatics #biology #biochemistry #biophysics #chemistry #CompChem #metabolomics #NMR #NMRChat #NMROnline #physics #spectroscopy #StructuralBiology
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 https://doi.org/10.1021/acscentsci.5c00356.
UMA: A Family of Universal Models for Atoms
https://ai.meta.com/research/publications/uma-a-family-of-universal-models-for-atoms/
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
“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
#ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta
Meta Blog post: https://ai.meta.com/blog/meta-fair-science-new-open-source-releases/
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 🧪 ⚗️
The Open Molecules 2025 (OMol2...
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!
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky #NMR #EPR #Raman
Save the date! ORCA 6.1 (FACCTs & MPI KOFO) will be released on 17 June 2025.
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 für 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!
Check out our work, titled "Approach to Evaluating Reorganization Energies of Interfacial Electrochemical Reactions," (pre-print: https://chemrxiv.org/engage/chemrxiv/article-details/6801fd3050018ac7c5f7a1ae) 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 (https://www.liquidsunlightalliance.org/). #compchem
My boss on LinkedIn with the new collaborators(?!)
#korpiklaani #drugdesign #compchem #professor #AcademicChatter
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).
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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.
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#bioinformatics #biology #biochemistry #biophysics #chemistry #CompChem #metabolomics #NMROnline #physics #spectroscopy #StructuralBiology
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
#RobSelects preprint of the week #ChemRxiv: Restricting computational chemistry benchmark sets in size while keeping their error distributions. #compchem https://doi.org/10.26434/chemrxiv-2025-949xn
A pleasant and instructive reading before going to sleep 🤓
Check out the recent work by
Olexandr 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.
https://chemrxiv.org/engage/chemrxiv/article-details/67d7b7f7fa469535b97c021a
#RobSelects paper of the week #angew_chem: A global optimization and structure sampling algorithm that does not rely on molecular dynamics. #compchem https://doi.org/10.1002/anie.202500393
