Comparison of semi‐empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X ‐ray structure
Author:
Affiliation:
1. Graduate School of Environment and Information Sciences Yokohama National University Yokohama Japan
Publisher
Wiley
Subject
Materials Science (miscellaneous),General Chemical Engineering,Chemistry (miscellaneous)
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1111/cote.12600
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1. Investigation analysis of optoelectronic and structural properties of cis‐ and trans‐structures of azo dyes: density functional theory study
2. Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics
3. Effect of auxiliary donors and position of benzothiadiazole on the optical and photovoltaic properties of dithieno[3,2-b:2′,3′-d]pyrrole-based sensitizers
4. Computer aided chemical design: using quantum chemical calculations to predict properties of a series of halochromic guaiazulene derivatives
5. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells
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