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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 33 for “"molecular vibrations"”.
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Comparison of Calculated Normal Mode Molecular Vibrations with Experimental Gas-Phase Infrared Spectroscopy
… the effectiveness of B3LYP-D/cc-pVDZ. Larger molecular systems have the conflict between accuracy and computational cost in terms of time, accuracy, and memory requirement of the hardware. In contrast, the smaller molecules consume less time to calculate and make it possible to use a high …
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Molecular Vibrations: The Sulfur-Sulfur Bond in Elemental Sulfur and Construction of a Laser-Raman Spectrograph
Made available in DSpace on 2014-12-09T17:36:00Z (GMT). No. of bitstreams: 1 6812087.pdf: 5706974 bytes, checksum: de23b118e5d657ca63e08c5f443f5c73 (MD5) Previous issue date: 1968
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High Resolution Nmr Spectroscopy. I. The Effect of Molecular Vibrations Upon Coupling Constants. Ii. Hydrogen Bonding in Hindered Phenols
Made available in DSpace on 2014-12-05T19:37:55Z (GMT). No. of bitstreams: 1 6200678.pdf: 3233631 bytes, checksum: 9a51118202291a8d880ec46fe0ef7b15 (MD5) Previous issue date: 1961
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Ultrafast Raman Scattering in Plasmonic Nanocavities
When bound to metals, molecular vibrations play a key role in sensing, catalysis, molecular electronics and beyond, but investigating their coherence and dynamics is difficult as pulsed experiments prove very challenging. In this thesis, I study vibrations of 1-1000 molecules in a plasmonic …
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Molekulare Dissoziation im elektronischen Grundzustand induziert durch Femtosekundenpulse im mittleren Infrarot
… of ground-state chemistry by exciting molecular vibrations with femtosecond pulses in the mid-infrared. Vibrational ladder-climbing to high excitation levels (v=7-8) provides the necessary energy for bond scission. This excitation scheme was demonstrated with metal carbonyls and …
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Ultrafast dynamics in complex molecular solids: Ultrafast imaging of laser ablation of PMMA and theory of mechanical energy flow in ultrahot crystalline naphthalene
In a molecular solid, there is an ultrafast transfer of energy between the internal molecular vibrations and the external modes or lattice vibrations. Two interesting examples involving this energy transfer are presented in this thesis. First, an ultrafast imaging apparatus is constructed and used …
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Bridging infrared and visible light with nano-optics
… color combinations, each corresponding to unique molecular vibrations that absorb and emit IR light. Instruments allowing us to look at the world in the IR enable medical diagnoses, pigment dating, greenhouse gas monitoring, and help us resolve the birth of stars by peering deeper into space than …
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Development of Atomic Force Microscopy Modalities Using Dissipation Signal for Enhancing the Sensitivity of Photo-Induced Force Detection
… PiFM relies on an infrared laser (IR) to excite molecular vibrations, and the resulting photo-induced dipole force is detected by the AFM. The IR laser is used to induce a near-field optical force within the tip-sample cavity on the sample surface. One AFM operating mode of relevance here is …
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Light Scattering Spectroscopy of Tissue Phantoms for Applications in Biomedical Sciences
… microscopy, through interactions of light with molecular vibrations. Both techniques are non-contact, non-destructive, and label-free, which makes them valuable tools in diagnostics. Brillouin microscopy requires knowledge of refractive index and density on the micro-scale to unearth the …
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A computational analysis of the vibrational absorption of molecular solids in the teraherz range
… as an analysis tool for the study of molecular solids, in particular organic crystals of pharmaceutical interest. Most of the work has been performed using two computational packages aimed at the interpretation of the spectra, one based on molecular forcefields (DMACRYS), the other on …
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Terahertz Raman Spectroscopy of Organic Molecules in Plasmonic Nanogaps
… reported in literature: a continuum underlying molecular SERS peaks which rises super-exponentially at decreasing Raman Shifts on both sides of 0 cm-1 and broadening of molecular SERS peaks at decreasing Raman Shifts. These complicate the interpretation of THz SERS spectra. This thesis presents …
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Chemical Control of the Spin-Phonon Interaction to Develop a New Generation of Molecular Quantum Bits
Molecular magnetism is a fascinating field critical to the development and understanding of new technologies such as molecular quantum bits and quantum memories. Implementing these materials is fundamentally limited by the rapid decay of populations of electronic spins back to magnetic equilibrium. …
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Nonlinear optical microscopy and spectroscopy by pulse shaping of a coherent fiber supercontinuum
… of nonlinear optical imaging is the wealth of molecular contrast derived from various multiphoton processes. Two-photon and three-photon fluorescence microscopy visualizes endogenous fluorophores. Second and third harmonic generation microscopy maps optical non-centrosymmetry and heterogeneity. …
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On exciton-vibration and exciton-photon interactions in organic semiconductors
… often strongly affected by hundreds of possible molecular vibrations. Although quantum theory contains all the ingredients to describe these complex phenomena, in practice it is only possible to solve the corresponding equations in small systems with few vibrations. As a result, it has been …
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The molecular dynamics of hydrogen-bonding explored with broadband two dimensional infrared spectroscopy
… that hydrogen bonding is the most important intermolecular interaction. On a day-to-day basis, we encounter the peculiar effects of hydrogen bonding in liquid water; however, it is well appreciated that hydrogen bonding is immensely important in many contexts and, in particular, in biological …
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Conformational Flexibility in Protein Function: Dynamics of S100A4, Photosynthetic Reaction Centre and the Prenylating Enzymes UbiA and MenA
… upon light activation and indicate a change in molecular vibrations that occur most probably in LM subunit and are independent of the environment. Conformational flexible regions influence the formation of protein crystals for structural studies negatively and the structural stabilization of …
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Theory of Charge and Heat Transport Mechanisms in Nanodevices
… effects on the charge transport behaviour of molecular junctions. Such effects, induced by molecular vibrations, solvent or other environmental effects, play a crucial role in many physical setups, but are difficult to simulate explicitly. We apply the Landauer-B\"uttiker probe technique, a …
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Computational Methods for Studying Phonon Dynamics
… of phenomena. Traditional methods for studying molecular vibrations do not represent a complete framework for studying phonon transport in all solids, however, because of two problems. Problem 1: Traditional interatomic potentials cannot accurately model phonon/vibrational properties. Problem 2: …
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Advanced Applications of Raman Spectroscopy for Environmental Analyses
… nanoparticles (AuNP), documenting in detail the molecular vibrations of biomolecules at the AuNP surfaces. Molecules involved in nanoparticle biosynthesis were identified at AuNP surfaces within algal cells, thus aiding in mechanism elucidation. The capabilities of Raman spectroscopy are endless, …
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Influence of deposition parameters on morphology, growth and structure of crystalline and amorphous organic thin films : (the case of perylene and alpha-NPD)
… of perylene thin film growth on gold substrates, molecular vibrations in the perylene films are studied and related to structural properties, including surface morphology, as investigated by Fourier transform infrared spectroscopy (FT-IR), XRD and AFM, respectively. In a subsequent chapter for the …
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