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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 48 for “"Reaction Dynamics"”.
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Reaction Dynamics in Crossed Molecular Beams
Made available in DSpace on 2014-12-09T17:35:32Z (GMT). No. of bitstreams: 1 6612310.pdf: 6368082 bytes, checksum: 7724222ed97d7a6c021802b4dcd08de5 (MD5) Previous issue date: 1966
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Reaction dynamics studied by photoemission spectroscopy
Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1984.
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Ultrafast reaction dynamics of polyatomic molecules probed by ionization
In the present work, the ultrafast dynamics of the photoinitiated electrocyclic ring-opening reactions of 1,3,5-cyclooctatriene and 7-dehydrocholesterol are investigated in a fs pump-probe experiment using ionization as the probe step. Concerning the 1,3,5-cyclooctatriene photoreaction, there are …
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Radical-molecule reaction dynamics in the low temperature regime.
… of the rate coefficient of radical-molecule reactions is studied using novel flow techniques. The methodology makes use of the cooling extant in uniform and free supersonic expansions to produce low temperature (90-250 K in the uniform expansion and near 1 K in the free jet) environments …
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Femtosecond spectroscopic and molecular dynamics simulation studies of chemical reaction dynamics in condensed phases
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1995.
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Machine learning and reaction dynamics: From spectroscopic constants of diatomic molecules to buffer gas chemistry
… on relevant configurations from molecular dynamics simulations at the CCSD(T) level.
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Surface chemistry to control bulk reaction dynamics of native point defects in rutile titanium dioxide
… to control cation and anion bulk defect dynamics will be crucial for tailoring the properties of ceramic oxide semiconductor materials. The present work uses isotopic diffusion experiments and microkinetic mathematical models to elucidate the (1) diffusion-reaction network of oxygen and …
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Developing A Toolbox To Probe Reaction Dynamics With Strong Field Ionization And Non-Linear Attosecond Spectroscopy
<p>Electronic motions which happen in 10 to 100 of attoseconds are the heart of all processes in nature. Therefore monitoring and extracting details in this fundamental level will provide new prospect to the areas as information technology, basic energy science, medicine and life sciences. The …
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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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Laser induced fluorescence as a probe of detailed reaction dynamics : conventional techniques and Fourier transform Doppler spectroscopy
Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1980.
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Measuring the effects of reaction coordinate and electronic treatments in the QM/MM reaction dynamics of Trypanosoma cruzi trans-sialidase
… state theory, is central to calculating reaction rates, distinguishing between mechanistic paths and elucidating the catalytic process. Computational free energies are accessible through the reaction space that is comprised of the conformational and electronic degrees of freedom …
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Mechanisms of Intramolecular Vibrational Energy Redistribution and a Method for Coherent Control
Finally, a method for coherent control of reaction dynamics in large molecules is presented, in which IVR is dramatically slowed through the used of laser pulses that are easily produced with available pulse shaping equipment.
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Fundamental Studies of Two Important Atmospheric Oxidants, Ozone and Hydroxyl Radical, Reacting with Model Organic Surfaces
Heterogeneous reactions between gas-phase oxidants and particulate-phase organic compounds impact many important atmospheric chemical processes. For example, little is known about the reaction dynamics of gaseous oxidants with organic compounds found in the atmosphere. The first step of the …
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Characterization of ETBE + Cl and Isooctane + Cl Combustion Products using Synchrotron Photoionization
… was performed via characterization of the reaction species photoionization spectra and kinetic traces, from which the products and also the intermediates were identified. Relevant reaction dynamics on potential energy surfaces were calculated, reaction enthalpies of each individual step …
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ELECTRONIC MATRIX ISOLATION SPECTROSCOPIC STUDIES OF METAL ATOM PHOTOCHEMISTRY
… are invoked to interpret the chemical reaction dynamics of the adducts along ground and excited potential energy surfaces. The final design of this matrix isolation apparatus incorporated unique features that abbreviated data acquisition time and obviated several experimental problems …
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Transition path sampling in organometallic catalysis: Overcoming the rare event problem in ab initio molecular dynamics
… on the potential energy surface (PES) of a reaction and calculating free energies using the harmonic approximation. Ab initio molecular dynamics (AIMD) is an obvious strategy to address these issues. Within these simulations, the full range of thermally accessible structures is explored and …
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Dynamics of Atmospherically Important Triatomics in Collisions with Model Organic Surfaces
… gas-surface interface provide insight into the dynamics and mechanisms of important interfacial reactions. A thorough understanding of the fundamental interactions between a gas and surface is crucial to the study of heterogeneous chemistry of atmospheric organic aerosols. In addition to …
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Computational predictions and reactivity analyses of organic reactions
… The research began with studies on specific reactions using quantum mechanics and molecular mechanics simulations. Beyond looking at individual reactions, projects in method development were also initiated to set up a more efficient and automated procedure for tackling the challenges of …
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Multiscale Monte Carlo study of epidermal growth factor receptor diffusion and dimerization
… length scales involved in receptor dimerization reactions, we adapt the coarse-grained Monte Carlo (CGMC) simulation framework to enable the simulation of in vivo receptor diffusion and dimerization. Using the CGMC method, spatial modeling of ligand-mediated membrane receptor dimerization …
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