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Top 1 aromaticity open source projects
EzReson
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.
✭ 14
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
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aromaticity projects