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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 115 for “"vibrational spectroscopy"”.
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SEMICLASSICAL VIBRATIONAL SPECTROSCOPY BEYOND POWER SPECTRA
Infrared (IR) spectroscopy is a fundamental technique for probing molecular structure, dynamics, and intermolecular interactions. However, the increasing spectral complexity of medium- and large-sized systems makes theoretical support essential for reliable spectral assignment. Semiclassical (SC) …
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SEMICLASSICAL VIBRATIONAL SPECTROSCOPY OF BIOMOLECULAR SYSTEMS
In questa tesi, presento un lavoro teorico sulla dinamica semiclassica che ha permesso di riprodurre con precisione gli spettri vibrazionali di molecole di interesse biologico. All’inizio del mio dottorato, ho sviluppato un software per eseguire la dinamica di Adiabatic Switching utilizzando …
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Picosecond Vibrational Spectroscopy of Shocked Solids
This research was supported by US Army Research Office Contracts DAAH04-93-G-0014 and DAAH04-96-1-0038, Air Force Office of Scientific Research Contracts F49620-94-1-0108 and F49620-97-1-0056, and National Science Foundation Grants DMR 94-04806 and DMR 97-14843.
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Chemical and biochemical applications of vibrational spectroscopy
Vibrational spectroscopy is a technique that probes a molecule’s vibrational modes via infrared absorption and Raman scattering, and is often used as a tool for characterization and/or functional group determination. Because infrared (IR) and Raman spectra are directly influenced by the bonds …
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Vibrational spectroscopy of cation and anion channelrhodopsins
Optogenetics is a technique to control and monitor cell activity with light by expression of specific microbial rhodopsins. Cation channelrhodopsins (CCRs) and anion channelrhodopsins (ACRs) have been demonstrated to activate and silence cell activity, respectively. In this dissertation, the …
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SEMICLASSICAL APPROACHES FOR RATE CONSTANT CALCULATIONS AND VIBRATIONAL SPECTROSCOPY
Il lavoro di tesi indaga principalmente l'impatto dell'ambiente sui processi chimici, con un focus sul cambiamento delle proprietà strutturali e dinamiche dei sistemi molecolari solvatati attraverso approcci cinetici e di spettroscopia vibrazionale. E' evidenziata l'importanza di studiare a …
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Vibrational spectroscopy of photosensitizer dyes for organic solar cells
Ruthenium(II) complexes containing polypyridyl ligands are intensely investigated as potential photosensitizers in organic solar cells. Of particular interest is their use in dye-sensitized solar cells based on nanocrystalline films of TiO2. Functional groups of the dye allow for efficient …
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Rapid pre-symptomatic diagnosis of sepsis by vibrational spectroscopy
… reducing mortality and healthcare costs. Vibrational spectroscopy can provide a "molecular fingerprint" of biological materials and presents many advantageous aspects. Indeed, this technique is label-free, nondestructive, non-contact, rapid, cost-effective, simple to operate, and requires …
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Three dimensional vibrational spectroscopy and shock initiation of hmx
3D spectroscopy was employed to probe and visualize energy flows through molecules from excited parent states. Studies with IR-Raman pump probe spectroscopy show clearly that the characteristics of the vibrational relaxation pathway depend strongly upon the initial excited states. By employing 3D …
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Vibrational Spectroscopy of Self-Forming Synthetic PEGylated Lipids and Nanovesicles
Vibrational spectroscopy has been used to elucidate the structure and conformation of lipids and nanovesicles. In this study, three different vibrational spectroscopic techniques, namely near-infrared (NIR), Fourier transform infrared (FTIR) and Raman spectroscopies, have been employed for the …
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Path-integral studies of quantum statistical effects in vibrational spectroscopy
… of nuclear quantum statistical effects in the vibrational spectroscopy of molecular systems at finite temperatures. Our starting point is Matsubara dynamics, which rigorously combines quantum Boltzmann statistics with classical real-time trajectories, by filtering out the high-frequency …
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The identification and characterization of genomic bacterial DNA utilizing vibrational spectroscopy
"Fourier Transform Infrared Spectroscopy (FTIR) and its complementary technique Raman Spectroscopy were used to study dried films of pure intact genomic Deoxyribonucleic Acids (DNA) from two species of Bacillus bacteria complexed with Tris(hydroxmethyl)aminomethane (Tris) and …
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Detection of trace concentrations of small and big molecules through vibrational spectroscopy
… of varying sizes using surface-enhanced Raman spectroscopy (SERS) without the need for customizing the morphology of nanostructured substrate. Signal enhancement in SERS occurs near plasmonic nanoparticles within "hotspots" (<10 nm), which limits detection to molecules that can access these …
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The Electronic and Vibrational Spectroscopy of Matrix-Isolated Phthalocyanines – Experiment and Theory
… their importance in industry, their optical spectroscopy has yet to be fully characterised. Low-temperature solids consisting of the rare gases or inert materials like nitrogen offer an ideal environment in which to study these molecules. The resulting spectral bands in inert cryogenic …
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Theoretical study of single-molecule spectroscopy and vibrational spectroscopy in condensed phases
… to study several problems of single-molecule spectroscopy and vibrational spectroscopy in condensed phases. The first part of the thesis concentrates on studying dynamic disorders probed by single molecule fluorescence spectroscopy. Event statistics and correlations of single-molecule …
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Vibrational Spectroscopy and Atomic Force Microscopy Studies of Silane Adsorption onto Silicon and Glass.
… attenuated total reflection, (FTIR-ATR), spectroscopy and by atomic force microscopy, (AFM). The rate of formation of the monolayers and the effect of surface coverage on the packing of these long-chain molecules was studied by both methods and the results compared. The silica surface was …
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Rapid analysis of the chemical composition of black tea leaves using vibrational spectroscopy techniques
… status.<br/><br/>This thesis explores the use of vibrational spectroscopy techniques and chemotic methods for the rapid analysis of chemical components which can indicate tea quality and oxidation status to ultimately enhance process control in tea manufacturing. Initially, Near-Infrared (NIR) and …
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Using vibrational spectroscopy to analyse the effect of environmental aging on gel pen inks
… Total Reflectance – Fourier Transform Infrared Spectroscopy (ATR-FTIR) is a rapid and non-destructive technique that can objectively profile molecular changes within ink applied to document. The aim of this study is to determine whether infrared spectroscopy can be used to calculate the age of a …
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Vibrational spectroscopy studies of interdiffusion in polymer laminates and diffusion of water into polymer membranes.
Confocal Raman microspectroscopy has been used to study the interdiffusion in polymer laminates at the interfacial region between the constituent polymer layers. The effects of the polymer molecular weight, annealing temperature, and annealing time have been studied. Three different laminates with …
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