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computational-chemists

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The-Schultz-Lab / QuantUI

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QuantUI puts PySCF behind an interactive Jupyter/Voilà UI. Run DFT, MP2, TD-DFT, NMR, geometry optimization, frequencies, and PES scans — visualize structures, orbitals, IR and UV-Vis spectra, all on your laptop.

open-source chemistry jupyter-notebook computational-chemistry quantum-chemistry viola hartree-fock molecular-modeling pyscf molecule-visualization dft-calculations computational-chemists apptainer
  • Updated May 25, 2026
  • Python

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