Solvatochromism of a D205 indoline dye at the interface of a small TiO 2 -anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study

Autor: Margaret M. Blazhynska, Volodymyr Koverga, Alexander Kyrychenko, Daria S. Stepaniuk, François-Alexandre Miannay, Oleg N. Kalugin, Abdenacer Idrissi

Publikováno v: Molecular Simulation
Molecular Simulation, Taylor & Francis, In press, pp.1-9. ⟨10.1080/08927022.2021.1962526⟩
Molecular Simulation, 2022, 48 (2), pp.99-107. ⟨10.1080/08927022.2021.1962526⟩

International audience; A combined molecular dynamics (MD) simulation and density functional theory (DFT) calculations were used to investigate the effect of the acetonitrile (ACN) solution on the absorption and the charge transfer in a D205 indoline

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffe19f9e793f6bbff1c34b2d4c3cc894
https://hal-univ-pau.archives-ouvertes.fr/hal-03348946

Structure and dynamics of TiO2-anchored D205 dye in ionic liquids and acetonitrile

Autor: Alexander Kyrychenko, Daria S. Stepaniuk, Margaret M. Blazhynska, Abdenacer Idrissi, Oleg N. Kalugin, Volodymyr Koverga

Publikováno v: Journal of Molecular Liquids
Journal of Molecular Liquids, Elsevier, 2021, 332, pp.115811. ⟨10.1016/j.molliq.2021.115811⟩

International audience; Molecular dynamics computer simulations of the solid-liquid interface of TiO2 and D205 dye (anchored or free) and solvent, such as ionic liquids (1-butyl-3-methylimidazolium with hexafluorophosphate (BmimPF6) and trifluorometh

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6f6a514cf59006149d4a8f3b36b20e8
https://doi.org/10.1016/j.molliq.2021.115811

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