Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Mattias Nilsing"'
Autor:
Jingrui Li, Haobin Wang, Mattias Nilsing, Michael Thoss, Petter Persson, Ivan Kondov, Sten Lunell
Publikováno v:
The Journal of Physical Chemistry C. 112:12326-12333
Photoinduced electron transfer processes in dye-semiconductor systems are studied employing a recently proposed method based on a model Hamiltonian where the parameters are determined by first-principles electronic structure calculations. The systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e22957f33d0b0c623c3d1f3c4894a89
https://doi.org/10.1021/jp7118263
https://doi.org/10.1021/jp7118263
Publikováno v:
The Journal of Physical Chemistry C. 111:12116-12123
The adsorption of perylene derivatives on the rutile TiO2(110) surface was studied by quantum-chemical periodic calculations employing the hybrid HF-DFT functional B3LYP. The perylene molecule, which is a possible constituent of dyes in dye-sensitize
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe7641aff257293f075f8ae77566ede6
https://doi.org/10.1021/jp072253l
https://doi.org/10.1021/jp072253l
Publikováno v:
The Journal of Physical Chemistry B. 110:20513-20525
Structural and electronic properties of TiO2 nanoparticles sensitized with a set of RuII(tpy)(2) based dyes have been investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. The effects of c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fbad9424929f68d820561c82601bce3
https://doi.org/10.1021/jp064045j
https://doi.org/10.1021/jp064045j
Publikováno v:
International Journal of Quantum Chemistry. 106:3214-3234
Structural and electronic properties of bare and dye-sensitized TiO2 clusters and nanoparticles with sizes of ?2 nm have been studied by density functional theory (DFT) calculations. Starting from ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::14210a08d71080d20fa83d789f919e73
https://doi.org/10.1002/qua.21088
https://doi.org/10.1002/qua.21088
Publikováno v:
Chemical Physics Letters. 415:375-380
Adsorption of pyridine to TiO2 anatase(1 0 1) surfaces via carboxylic acid and phosphonic acid anchor groups has been investigated using periodic DFT calculations. Stronger adsorption is observed for pyridine-4-phosphonic acid than for pyridine-4-car
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a83ef60ecf7a5542e152a8a4d0d72b5
https://doi.org/10.1016/j.cplett.2005.08.154
https://doi.org/10.1016/j.cplett.2005.08.154
Publikováno v:
Surface Science. 582:49-60
Phosphonic acid (H3PO3) is a candidate as an anchor group that can be used to bind a wide range of molecules to TiO2 surfaces, with practical applications for example in dye-sensitized solar cells. Adsorption geometries and energies of H3PO3 on the T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa8464447e5eb9deb51353d71ebd768f
https://doi.org/10.1016/j.susc.2005.02.044
https://doi.org/10.1016/j.susc.2005.02.044
Publikováno v:
SPIE Proceedings.
Quantum chemical calculations providing detailed information of dye-sensitized semiconductor nanocrystals are presented. The calculations are used to elucidate both structural and electronic properties of photoelectrochemical devices, such as environ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b11251359f86b6f26b43b1495b8dab8
https://doi.org/10.1117/12.681717
https://doi.org/10.1117/12.681717