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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Adamo, Carlo
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2024Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties
- 2023Effect of Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore: A Combined Experimental and Computational Approach
- 2023Effect of Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore:A Combined Experimental and Computational Approach
- 2022Red‐emitting tetraphenylethylene derivative with aggregation‐induced enhanced emission for luminescent solar concentrators: A combined experimental and density functional theory studycitations
- 2015Enhanced electrical and magnetic properties in La0.7Sr0.3MnO3 thin films deposited on CaTiO3 buffered silicon substratescitations
- 2013Predicting the physico-chemical properties of chemicals based on QSPR models
- 2013Prediction of thermal properties of organic peroxides using QSPR models
- 2012Global and local quantitative structure-property relationship models to predict the impact sensitivity of nitro compoundscitations
- 2012Development of validated QSPR models for impact sensitivity of nitroaliphatic compoundscitations
- 2012La0.7Sr0.3MnO3 suspended microbridges for uncooled bolometers made using reactive ion etching of the silicon substrates
- 2011Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanismscitations
- 2010Excited state properties from ground state DFT descriptors : A QSPR approach for dyescitations
- 2010QSPR modeling of thermal stability of nitroaromatic compounds : DFT vs AM1 calculated descriptorscitations
- 2010Predicting explosibility properties of chemicals from quantitative structure-property relationshipscitations
- 2009On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculationscitations
- 2009Predicting explosibility properties of chemicals from quantitative structure-property relationships
- 2008Quantitative structure-property relationship studies for predicting explosibility of nitroaromatic compounds
Places of action
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article
Excited state properties from ground state DFT descriptors : A QSPR approach for dyes
Abstract
This work presents a quantitative structure-property relationship (QSPR)-based approach allowing an accurate prediction of the excited-state properties of organic dyes (anthraquinones and azobenzenes) from ground-state molecular descriptors, obtained within the (conceptual) density functional theory (DFT) framework. The ab initio computation of the descriptors was achieved at several levels of theory, so that the influence of the basis set size as well as of the modeling of environmental effects could be statistically quantified. It turns out that, for the entire data set, a statistically-robust four-variable multiple linear regression based on PCM-PBE0/6-31G calculations delivers a R-adj(2) of 0.93 associated to predictive errors allowing for rapid and efficient dye design. All the selected desc ri ptors are independent of the dye's family, an advantage over previously designed QSPR schemes. On top of that, the obtained accuracy is comparable to the one of the today's reference methods while exceeding the one of hardness-based fittings. QSPR relationships specific to both families of dyes have also been built up. This work paves the way towards reliable and computationally affordable color design for organic dye.