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Hittade 2 avhandlingar som matchar ovanstående sökkriterier.

1. 1. Theoretical Studies of Biochemical Reactions Involving Hydroxyl Radicals

   Författare :Maria J. Lundqvist; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi;

   Sammanfattning : .... LÄS MER

3. 2. Quantum Chemical Modeling of Dye-Sensitized Titanium Dioxide : Ruthenium Polypyridyl and Perylene Dyes, TiO2 Nanoparticles, and Their Interfaces

   Författare :Maria J. Lundqvist; Sten Lunell; Petter Persson; Lars Ojamäe; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; density functional theory; chromophore; nanocrystal; interface; photoexcitation; triplet state; surface electron transfer; electronic coupling strength; Kvantkemi; Quantum chemistry; Kvantkemi;

   Sammanfattning : Quantum chemical calculations have been used to model dye-sensitized nanostructured titanium dioxide systems that can be used in solar cells for solar energy to electricity conversion. Structural, electronic and spectral properties of isolated dyes and both bare and dye-sensitized TiO2 have been calculated with density functional theory, providing detailed information about both the separate parts and the dye-TiO2 interface. LÄS MER