Alexandrova Lab
@alexandrovalab.bsky.social
A group of computational chemists at UCLA. We study catalysts, materials, and complex (bio)molecular systems (and make them better!).
Student-run account.
https://www.chem.ucla.edu/~ana/
Student-run account.
https://www.chem.ucla.edu/~ana/
This follows our previous work in @digital-discovery.rsc.org
👉 doi.org/10.1039/D4DD...
#compchem #chemsky #compchemsky
👉 doi.org/10.1039/D4DD...
#compchem #chemsky #compchemsky
High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties
We present a package, generator, for geometric molecular property prediction based on topological features of quantum mechanical electron density. Generator computes quantum theory of atoms in molecul...
doi.org
November 6, 2025 at 7:09 PM
This follows our previous work in @digital-discovery.rsc.org
👉 doi.org/10.1039/D4DD...
#compchem #chemsky #compchemsky
👉 doi.org/10.1039/D4DD...
#compchem #chemsky #compchemsky
Thank you! We're happy to be here! :)
October 8, 2025 at 3:48 AM
Thank you! We're happy to be here! :)
Hello from LA! 🌞
October 4, 2025 at 3:59 PM
Hello from LA! 🌞
Thank you for the warm welcome! :)
October 3, 2025 at 10:48 PM
Thank you for the warm welcome! :)