Major Lab for Computational Chemistry - Biological Chemistry - Material Science. Chemistry Department, Bar-Ilan University.
Joined August 2018
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RxnNet is now published in JCTC! If you work on complex mechanisms (carbocations, rearrangements, fragmentation), we’d love your feedback + use cases. RxnNet: An AI Framework for Reaction Mechanism Discovery─A Case Study of Carbocations pubs.acs.org/doi/full/10.102…
Peptide-Protein docking is challenging and often restraints can help... but how do you know what kind of restraints actually work? See our recent work in Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/acs…
In electrolyte redox: Solvation shells matter. Ensemble averaging matters. Relaxation matters.
Excited to share!
Predicting Electrolyte Redox Potential Trends through Long-Range Electrostatics and Configuration Ensembles. JCTC: pubs.acs.org/doi/full/10.102…
Dan T Major retweeted
🚀Congrats to Akanksha! 🎉
Sodium-ion batteries suffer from limited energy density. Our work shows that low-level doping in Na-deficient, Co-free high-entropy cathodes enhances TM–O covalency, stabilizes the oxygen framework & reversible anionic redox.
sciencedirect.com/science/ar…
Dan T Major retweeted
Congratulations Akanksha and team 🥳 thanks @DanTMajor1 for the collaboration Published in Materials Today.
🚀Congrats to Akanksha! 🎉
Sodium-ion batteries suffer from limited energy density. Our work shows that low-level doping in Na-deficient, Co-free high-entropy cathodes enhances TM–O covalency, stabilizes the oxygen framework & reversible anionic redox.
sciencedirect.com/science/ar…
Dan T Major retweeted
New paper alert🧲🔋Sensitive Detection of Dendritic Lithium Morphologies by Dynamic Nuclear Polarization | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/acs…
Congratulations to Nadav and @ayanmaity94 👏👏👑
Dan T Major retweeted
Happy to share our last work using a chemical cascade to produce hydrogen under light. It was a pleasure to collaborate with @TheorHetCatICIQ and @lmgLab groups! @J_A_C_S @MichaelVolokh @ERC_Research pubs.acs.org/doi/10.1021/jac…
See the cover! @ACSPublications #MyACSCover
Doping Strategies in Ni-Rich NCM Cathode Materials for Next-Generation Li-Ion Batteries: A Systematic Computational Study | ACS Applied Energy Materials pubs.acs.org/doi/10.1021/acs…
Excited to share our recent work on Doping Strategies in Ni-Rich NCM Cathode Materials for Next-Generation Li-Ion Batteries: A Systematic Computational Study | ACS Applied Energy Materials pubs.acs.org/doi/full/10.102…
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Dan T Major retweeted
BioEmu now published in @ScienceMagazine !!
What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?si=tQQX…
Today in the journal Science: BioEmu from Microsoft Research AI for Science. This generative deep learning method emulates protein equilibrium ensembles – key for understanding protein function at scale. msft.it/6010S7T8n
Dan T Major retweeted
It's a privilege to collaborate with the incredible @MSFTResearch #AI4Science team who developed the #DeepLearning Skala #DFT functional capable of unprecedented accuracy relative to computational cost. See @cenmag story: tinyurl.com/4myfhczv
arxiv.org/abs/2506.14665
#compchem
Dan T Major retweeted
This is a game-changer! It's a privilege to collaborate with the incredible team at @MSFTResearch #AI4Science, pushing the boundaries of #DFT to achieve unprecedented accuracy with #DeepLearning.
Blog: msft.it/6011SQwKX
Arxiv: arxiv.org/abs/2506.14665
#CompChem #CCSD(T)
@Lab_initio Deniz Gunceler @megjanestanley @ikwess Lin Huang, Xinran Wei @jagarridotorres Abylay Katbashev, @balintmt @sekoumarkaba @RobertoSordillo Yingrong Chen, David Williams-Young, Christopher Bishop, @ktakeda1 @marwinsegler @vgsatorras Jan Hermann @paolagorigiorgi
Excited to share our work on template based docking in enzymes!
Template-Based Docking Using Automated Maximum Common Substructure Identification with EnzyDock: Mechanistic and Inhibitor Docking | Journal of Chemical Information and Modeling pubs.acs.org/doi/full/10.102…
Excited to share our recent work on high-entropy cathodes for sodium ion batteries with @NokedLab
Theoretical Study on High-Entropy Oxyfluoride Cathodes for Sodium-Ion Batteries | ACS Applied Energy Materials pubs.acs.org/doi/full/10.102…
CHARMM-GUI EnzyDocker for Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/acs…
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Dan T Major retweeted
EnzyDocker:
doi.org/10.1021/acs.jctc.4c0…
Dan T Major retweeted
We have a fully funded #compchem #PhD position available to join our team (duartegroupchem.org)! If you know potential candidates interested in combining physorgchem and #ML please share this opportunity with them!
🗓️Deadline: 31/01/25
✉️Application: shorturl.at/nHyAo