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 14 of 14 for “"Vibrational spectrum"”.
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Vibrational studies of tetrahalogenocuprates (II)
… The assignment problems associated with the vibrational spectrum of caesium tetrachlorocuprate(II) were critically discussed. A unit cell analysis of the compound was performed with two primary objectives: (A) to interpret the vibrational spectrum; and (B) to develop a competent model force …
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Thermal transport across interfaces with molecular layers
… heat capacity of Au. These results suggest the spectrum of vibrational modes that carry heat through the molecular interfaces is similar to the vibrational spectrum of Au; and that anharmonicity does not significantly contribute to the heat transport in this system.
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Nanomechanical Analysis of Coronavirus Spike proteins and Correlation with Infectivity and Lethality
… their nanomechanical features – specifically the vibrational spectrum and quantitative measures of mobility – with virus lethality and infection rate. The key result of our work is that both, the overall flexibility of upward RBD and the mobility ratio of RBDs in different conformations, represent …
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Development of Property Prediction Methods for Sodium-ion Battery Electrolytes
… used to optimize the geometry and compute the vibrational spectrum of a single molecule EC and its complex including the sodium cation as a benchmark. Both the efficiency and accuracy of ab initio calculations were taken into account for these systems. The coordination of one Na+ with 1–5 …
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Discrete frequency chemical imaging with stimulated Raman scattering microscopy
… investigation. Unlike more traditional vibrational spectroscopic techniques such as Fourier-transform infrared (FT-IR) absorption and spontaneous Raman scattering, CRS instruments are often operated in a single-frequency or limited bandwidth fashion and investigate only one small piece …
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Vibrations in elemental amorphous semiconductors
In this thesis calculations of the vibrational spectra appropriate to structural models of the elemental amorphous semiconductors a-Ge, a-As and a-Se are presented. Simple dynamical models, involving restoring forces for bond length and angle variations only, provide information on the …
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Nonlinear optical microscopy and spectroscopy by pulse shaping of a coherent fiber supercontinuum
… in an all-normal-dispersion fiber, achieving a spectrum spanning the optical biological window with high coherence and high power. Efficient two-photon and three-photon fluorescence microscopy, second and third harmonic generation microscopy, as well as coherent anti-Stoke Raman scattering …
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Preparatory work for C 3 line-list calculation
… dissertation is to study the infrared absorption spectrum of the C 3 (carbon three) molecule. In particular, the aim is to investigate its ground electronic state up to 12:500 cm-1, as this affects the atmospheres of cool C-rich stars. The linear C 3 molecule shows very unusual properties for a …
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A computational study of germanium dioxide
… GeO$_{2}$ potentials. Chapter 6 discusses the vibrational properties of the pair potentials discussed in the previous chapter. The dynamical properties of the pair potential compare favourably well with experiments. Chapter 7 discusses the effect of an angle-dependent three-body potential on …
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Nanoscale Origins of Thermal Transport Phenomena for Hybrid Layered Perovskites
… Finally, I report the first measurements of the vibrational spectrum for 2D LHPs via low frequency Raman spectroscopy. This probe identifies the persistence of bulk-like phonons even in the atomically thin 2D LHPs, in addition to identifying coherent acoustic phonons in lead iodide 2D LHPs …
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Two-dimensional infrared spectroscopy of nucleic acids : application to tautomerism and DNA aptamer unfolding dynamics
… infrared absorption spectroscopy because the vibrational spectrum is spread onto two frequency axes, giving rise to the structurally sensitive cross-peaks. These cross-peaks allow the determination of vibrational couplings, which encode chemical bond connectivity, distance and orientation. …
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Ultralong range Rydberg molecules : investigation of a novel binding
… spectra allowed for the observation of several vibrational states separated by only a few Megahertz. Based on the model by Greene the vibrational ground states v=0 are assigned and the dependence of their binding energy on the principal quantum number, n, is used to extract the triplet s-wave …
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A study of superconducting lead-indium alloys subjected to hydrostatic pressure using the electron tunneling technique
… deals with the pressure induced changes in the vibrational spectrum of the lattice and the electron-phonon interaction of a metal in both the normal and superconducting states. Specifically, the effects of pressure induced changes on the phonon spectrum F(ω) weighted by the electron-phonon …