Solvatochromism of a D205 indoline dye at the interface of a small TiO2-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study-Reference-Cited by-同舟云学术

Solvatochromism of a D205 indoline dye at the interface of a small TiO2-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study

Published:2021-08-19 Issue:2 Volume:48 Page:99-107
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

Stepaniuk Daria S.¹^ORCID,Blazhynska Margaret M.¹²^ORCID,Koverga Volodymyr³,Kyrychenko Alexander¹^ORCID,Miannay François-Alexandre²^ORCID,Idrissi Abdenacer²^ORCID,Kalugin Oleg N.¹^ORCID

Affiliation:

1. School of Chemistry, V. N. Karazin Kharkiv National University, Kharkiv, Ukraine

2. University of Lille, CNRS, UMR 8516- LASIRe, Laboratoire Avancé de Spectroscopie pour les Interations, Lille, France

3. Institut des Sciences Analytiques et de Physico-Chimie pour l'Environnement et les Matériaux (IPREM), Université de Pau et des Pays de l’Adour, Nouvelle Aquitaine, France

Funder

Agence Nationale de la Recherche

Ministry of Education and Science of Ukraine

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modeling and Simulation,Information Systems,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/08927022.2021.1962526

Reference59 articles.

1. Modeling Materials and Processes in Hybrid/Organic Photovoltaics: From Dye-Sensitized to Perovskite Solar Cells

2. Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

3. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

4. Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption

5. Structural and Electronic Properties of Photoexcited TiO2 Nanoparticles from First Principles

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