Skip to content
#

kekule

Star

Here are 6 public repositories matching this topic...

Language: All
Filter by language
All 6 JavaScript 5 Python 1

yangwangmadrid / EzReson

Star 25

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

dft chemistry density-functional-theory graph-theory quantum-chemistry molecular-orbital-theory wavefunction bonding rumer kekule wave-functions resonance-theory valence-bond lewis-structures mesomerism aromaticity conjugated-compounds delocalization
  • Updated Apr 13, 2023
  • Python

Improve this page

Add a description, image, and links to the kekule topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the kekule topic, visit your repo's landing page and select "manage topics."

Learn more