Top Tweets for #quantumChem
LiTEN-FF: An equivariant NN foundation model for biomolecular simulations.
Using linear tensorized attention to efficiently capture many-body interactions.
@NatureComms
#MLIP #MachineLearing #ForceField #quantumchem #EGNN #AIforScience #MolecularDynamics #DrugDiscovery
New from our lab!
ParametrizANI - a #NeuralNetworks tool for molecular parametrization.
Predicts potential energy surfaces with near-DFT/CC accuracy, at a fraction of the computational cost!
#AI #QuantumChem #CompChem #ML
https://t.co/1EndCqaYRP
Try it:
https://t.co/sEFSbUYsLL
🕊️ Early Bird ends Aug 15!
Join us at the 3rd Intl Symposium on Machine Learning in Quantum Chemistry (SMLQC), Oct 5–7.
Discounted accommodation now available!
Info: https://t.co/4GCEI69e3O
#ML #QuantumChem #CompChem #ML4Chem #ChemInformatics #ChemML #ML4Science #MLInChemistry
📢Join us for the #Chem255 invited lecture "Ultra-fast Quantum Crystallography – A Speed-Accuracy Tradeoff?" by Prof. Florian Kleemiß on April 3 @HarvardCCB & a hands-on NonSpherA2/ORCA @Olex2 #workshop on April 4🥳 #Crystallography #QuantumChem #Education https://t.co/i120ZBiHQo
New year, new awesome science! This great collaboration underlines the vast potential of predictive quantum chemistry powered by ORCA (@OrcaQuantumChem & @FACCTs_ORCA) and its computational spectroscopy toolkit.
https://t.co/EGAqTsiFDh
#ORCAqc #CompChem #QuantumChem #EPR
From all of us at FACCTs, we wish you all a wonderful holiday season and a happy new year!
#ORCAqc #CompChem #QuantumChem #Christmas #NewYear #holidayseason
The new bugfix version ORCA 6.0.1 (@FACCTs_ORCA & @OrcaQuantumChem) will be released tomorrow, November 5th 2024. The download of the academic version will be possible via https://t.co/QpAMI8SLOF), stay tuned!
#ORCAqc #ORCA6 #CompChem #QuantumChem
The GCC 2024 starts next Monday. We hope many of you will join for the presentations by Christoph Riplinger and @jay_koopman (@FACCTs) on different quantum chemical challenges. So save the dates and we'll see you there!
#GCC2024 #ORCAqc #CompChem #QuantumChem
The first Quantum Mechanics in Pharma meeting starts today! Don't miss Christoph Riplinger’s (@FACCTs_ORCA) talk about "High-accuracy QM in life sciences: From drug properties to binding modes" at 15.40 (3:40 pm).
#ORCAqc #ORCA6 #CompChem #QuantumChem #PharmaChem #QMinPharma2024
Are you struggling to bring new material and chemical products to market? 😮💨Uncover untapped growth areas, enhance material performance & command a premium with the help of #Promethium. Contact us today!
https://t.co/qM2J1dZJha
#compchem #materialsdiscovery #quantumchem
With ORCA 6 (@faccts_orca & MPI KoFo @OrcaQuantumChem), we have taken a significant step into its future! Frank Neese has discussed parts of this in his exciting perspective on the future of quantum chemical software.
https://t.co/HLfZRRdyC2
#ORCAqc #ORCA6 #quantumchem
Ready to revolutionize #ChemicalSimulations? News: Update of the open source Active Space Finder tool in collaboration with @covestro, simplifying the selection of active spaces in molecules with improved robustness and usability: https://t.co/qKafrLot27
#QuantumChem
Können Quantencomputer bei der Entwicklung neuer Medikamente helfen? https://t.co/i44LD0loZB
@stem_univie #QuantumComputer #CompChem #QuantumChem
Having a blast at #Sagan2023 learning about exoplanet atmospheres! Just presented my poster and had some great discussions about the role of #quantumchem in finding molecules on exoplanets.
(Interestingly, as a chemist, I think I’m the only one using wavenumbers here - cm-1 👀)
Protonation Isomer Specific Ion–Molecule Radical Reactions | Journal of the American Chemical Society
@ajtrev #Laser #iontrap #FAIMS #Quantumchem #Masspec @uowresearch @MolHorizons https://t.co/NnnhWQg2wH
Oisin's study, now out in @J_A_C_S , teases out how internal electric fields - established by protonation - modify the reaction of nearby radical sites - #masspec @uowresearch @MolHorizons #laser + #iontrap + #FAIMS + #quantumchem https://t.co/oX8sYbcfOR
How can we achieve a #quantum advantage for the application? Dr. Michael Marthaler gave a presentation on this topic last year at #Q2B22SV regarding nuclear magnetic resonance #spectroscopy, which you can now watch online: https://t.co/eebEbdTCTJ
#quantumchem #quantumtechnology
Great work by my (now former) Ph.D. student, Joel - just accepted in PCCP. We explore how a solvent affects the excited state manifold of drugs used for photo-activated cancer therapy. #compchem #quantumchem
https://t.co/hKIx94cGMc
Using #quantumtechnology in industry: In our upcoming HQS webinar, we will use the example of our collaboration with @merckgroup to show how technology companies in the pharmaceutical sector benefit from our approach to #quantumsimulation: https://t.co/MRv3MvPdRi
#quantumchem
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