Sökning: "Charge transfer state"

Visar resultat 36 - 40 av 141 avhandlingar innehållade orden Charge transfer state.

1. 36. 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

3. 37. Charge Transport Simulations for Organic Electronics : A Kinetic Monte Carlo Approach

   Författare :Riccardo Volpi; Mathieu Linares; Sven Stafström; Martijn Kemerink; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. LÄS MER

4. 38. Intramolecular electron transfer in DNA and ruthenium(II) systems

   Författare :Johan Olofsson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; solvent relaxation; light switch effect; dppz; electron transfer and hydrogen bond;

   Sammanfattning : When ruthenium(II) complexes with heteroaromatic ligands absorb light, an electron is pushed from the metal ion out into one of the ligands, a process called metal-to-ligand-charge-transfer (MLCT). The resulting excited state can be used to initiate further electron transfer processes, or it can decay relatively slow back into the ground state with the emission of light. LÄS MER

5. 39. Deciphering the Mechanistic Diversity of Proton-Coupled Electron Transfer Reactions

   Författare :Robin Tyburski; Leif Hammarström; Thomas Moore; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; PCET; Proton Coupled Electron Transfer;

   Sammanfattning : Proton coupled electron transfer is ubiquitous in biological and artificial reaction systems. Much has been done in order to describe the occurrence of such reactions. However, PCET reactivity is often very complex. For instance, there are multiple (stepwise and concerted) mechanistic pathways through which PCET may occur. LÄS MER

7. 40. Transient electrochemical methods for investigation of porous battery electrodes

   Författare :Anton Lundqvist; KTH; []
   Nyckelord :electrochemical iimpedance spectroscopy; limn2o4; mathematical modelling; metal hydride; mcroelectrode; porous electrode; potential step; state of charge;

   Sammanfattning : This thesis treats electrochemical methods used to studybattery materials. Two different types of materials are used asmodel systems in this study, metal hydride alloys used in thenickel-metal hydride battery and LiMn2O4suggested for use in the lithium-ion battery. Thetwo model systems are used to critically analyse differentexperimental methods. LÄS MER