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Article | REF: AF6810 V1

Simulating the perception of the colors of organic colorants

Authors: Adèle D. LAURENT, Valérie WATHELET, Michaël BOUHY, Denis JACQUEMIN, Eric PERPÈTE

Publication date: July 10, 2010, Review date: February 10, 2015

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3. Applications

3.1 A brief reminder of computational chemistry

Thanks to theoretical chemistry, the visible spectrum of dyes such as anthraquinone or indigo can be rationalized in colorimetric terms. Solving the time-independent Schrödinger equation (27) determines the total energy of the molecule:

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