computational-chemists

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The-Schultz-Lab / QuantUI

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 Aug 22, 2026
Python

NellieAT / CompChemThesis

Star

Clean yet flexible MSc thesis template (developed in LaTeX via Sublime Text 3) intended for computational chemists

latex sublime-text-3 ucl materials-science msc-thesis abinitio-simulations thesis-latex-template computational-chemists smtg-ucl

Updated Dec 21, 2020

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