2021
DOI: 10.26434/chemrxiv.14528664.v2
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Stability and Optical Absorption of a Comprehensive Virtual Library of Minimal Eumelanin Oligomer Models

Abstract: Eumelanin is the black biopolymer responsible for photoprotection in living organisms. Lack of knowledge of the atomic-level structure limits understanding of its function and exploitation of its potential in material science. To overcome these limitations, we present a systematic density functional theory study of the stability and optical properties of a library of 830 dimers of 5,6-dihydroxyindole (DHI), which are minimal models of eumelanin oligomers. Our aim is to understand the principles that govern the… Show more

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