Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 38 for “"excited state dynamics"”.
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Excited State Dynamics of Dyes Bound to Nanocrystals
… NPs. The dye molecules absorb light, and the excited dye molecules then transfer an electron to the conduction band (CB) of the NP. These dye-NP systems are used for applications such as solar cells and photocatalysis. This thesis aims to enhance understanding of the fundamental processes …
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Excited State Dynamics and Energy Transfer Studies of Aromatic Molecules
… devices. The non-radiative pathways for the excited states of benzene, a subunit of phenylethynylene, are studied using both ab initio and semi-empirical multiple spawning dynamics simulations, which solve the nuclear and electronic Schrodinger equations "on the fly". In this work, we also …
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Excited State Dynamics of Trans-Cis Photoisomerization in Photoactive Yellow Protein Chromophores
As an efficient and accurate quantum chemical method for photobiological and condensed phase applications, pseudospectral time-dependent density functional theory (PS-TDDFT) is presented, which alleviates the O(N4) scaling problem in two-electron integral calculations. For the test cases in this …
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Experimental investigations of excited-state dynamics in conjugated polymers using time-resolved laser spectroscopy
… been used to advance the understanding of the excited-state dynamics in a variety of conjugated polymers and related systems. The properties of electron-phonon coupling in the conjugated polymer ladder-type methyl-substituted poly(para-phenylene) have been investigated using steady-state and …
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Macromolecular crowding effects on the excited-state dynamics of novel FRET probes using time-resolved fluorescence
… FRET probes, there is a need to characterize the excited-state dynamics of these new protein-based sensors using fluorescence techniques that are compatible with non-invasive and imaging modes. Here we used steady-state spectroscopy and time-resolved fluorescence to accomplish this …
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Investigation of Primary Ion Formation Mechanisms in UV-MALDI-MS Using Excited State Dynamics of Common MALDI Matrices
… formation mechanisms within MALDI. In this work, excited state dynamics of MALDI matrices are shown to play an important role in the ionization mechanism. Upon inspection of the thermodynamic properties of commonly used MALDI matrices, no correlation was observed when plotted against their …
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Direct QM/MM Simulations of the Excited State Dynamics of Retinal Protonated Schiff Base in Isolation and in Complex Environments
… method is used to describe the ground and excited electronic states of the chromophore and the environment is represented with an empirical force field (QM/MM). The potential energy surfaces and their couplings are determined "on the fly," i.e. simultaneously with the dynamic evolution. We …
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Polyazine-Bridged Ru(II),Pt(II) Trimetallic and Tetrametallic Supramolecular Complexes Exhibiting Unusual Excited State Dynamics Important in Catalysis and PDT Drug Development
… variation on the redox, spectroscopic, and excited state properties that influence photoinduced charged separation and multielectron reduction. These complexes are active photocatalysts for H2O reduction to H2. Tetrametallic complexes with the supramolecular architecture …
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Ultrafast excited state reaction dynamics in light-driven unidirectional rotary molecular motors and fluorescent protein chromophores
Excited state dynamics on an ultrafast timescale can provide insight into primary events in photochemical and photobiological processes. In this work, excited state dynamics of two important systems are characterized: unidirectional molecular rotary motors and HBDI derivatives (synthetic …
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Synthesis and Photophysics of Varied Substituted DPNDs for Potential PDT Applications
… architecture and solvent polarity govern excited-state dynamics is fundamental to developing functional chromophores for photo-energy conversion and manipulation for opto-electronic applications. Here, the photophysical properties of three dipyrrolonaphthyridinedione (DPND) derivatives, …
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Photochemistry, photophysics and spectroscopy of redox states of flavins relevant to photoactive flavoproteins
… of the flavin cofactors in its different redox states b) to further study and develop the mechanism of BLUF domain protein. To achieve a better understanding of flavin behavior, we conducted a comparative study of excited state dynamics of different redox states of flavin cofactors in both …
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Dynamics of UV -Excited Uracil, Thymine, and Cytosine
The excited state dynamics of nucleic acids has been a subject of much experimental and theoretical interest. Nucleic acid bases readily absorb UV radiation, which can lead to mutagenic dimer formation. The dynamics of UV-excited nucleic acids is an important step in understanding how these dimers …
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Ultrafast and Nonlinear Spectroscopy of Colloidal Nanomaterials
… is also used to investigate the ultrafast excited-state relaxation dynamics of the different dyes adsorbed on the core-shell-shell surface and the size-dependent dynamics o interfacial charge transfer between the gold nanoclusters and the TiO2 bandgap in TiO2-Au nanocomposites. In the …
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ULTRAFAST DYNAMICS IN NITRO- AND (ORGANOPHOSPHINE)GOLD(I)-POLYCYCLIC AROMATIC HYDROCARBONS
… (10<sup>-15</sup> s) time resolution, steady-state Xe-lamp irradiation, UV/Vis spectroscopy and HPLC methods. Ground- and excited-state calculations were performed to help interpret the experimental results. Two types of PAH derivatives were chosen for this research: those substituted with …
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Nanoparticle-nanoparticle interactions and light-matter interaction studied by simulated absorption spectroscopy
… plasmon-induced excitation energy transfer, and excited state dynamics of molecular plasmons are goals of this thesis. Utilizing efficient tight-binding calculations, the absorption spectra of homodimer and heterodimer nanoparticles are explored. Then, plasmon-induced excitation energy transfer …
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Triplet exciton dynamics in conjugated polymer films
A thorough knowledge of the excited state dynamics in conjugated polymers is necessary for efficient use of these novel materials. Triplet excitons are believed to play an important role in conjugated polymer-based device operation. Triplet excitons are also believed to play a primary role in …
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Electronic Structure Methods for the Investigation of Nonadiabatic Dynamics
… understanding of the interface between nuclear dynamics and electronic structure is crucial for describing excited state dynamics in photoexcited systems, a key aspect of modelling the efficiency of photovoltaic devices, among other applications. There has been a proliferation of techniques for …
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Experimental and Theoretical Study of Resonance Raman Spectroscopy in Ground and Excited Electronic States
… transient Raman spectra in electronically excited states, allowing for the direct observation of structural dynamics following optical excitation, which is instrumental in understanding the charge separation processes in these molecules. Due to small excited-state population, transient …
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