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Teses / dissertações sobre o tema "Chemistry, Physical and theoretical. Physical measurements"

Autor: Grafiati

Publicado: 4 de junho de 2021

Última modificação: 4 de fevereiro de 2022

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1

Roehrig, Mark August. "Microwave measurements on transition metal and weakly bound molecular complexes." Diss., The University of Arizona, 1993. http://hdl.handle.net/10150/186164.

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High resolution microwave spectra for the transition metal compounds cobalt tri-carbonyl nitrosyl (Co(CO)₃NO), cyclopentadienyl cobalt di-carbonyl (CpCo(CO)₂), and cyclopentadienyl manganese tri-carbonyl (CpMn(CO)₃) were obtained for the first time using pulsed beam Fourier transform spectroscopy. An oblate symmetric top spectrum was measured for Co(CO)₃NO and the first gas phase value of the cobalt nuclear quadrupole coupling parameter was obtained. The asymmetric top hindered rotor spectrum for CpCo(CO)₂ was measured and a barrier to internal rotation was estimated from the spectrum. Analysi

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2

Safo, Laudina. "Quantitative measurement of intracellular metabolic changes in Clostridium autoethanogenum using liquid chromatography isotope dilution mass spectrometry." Thesis, University of Nottingham, 2018. http://eprints.nottingham.ac.uk/55144/.

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Clostridium autoethanogenum is an important organism for biofuel production. Other 'omics' approaches have been used to understand the mode of operation of the organism but metabolomics gives information on the cellular activities in the cell. Metabolomics combined with other 'omics' data can provide a deeper understanding for pathway interpretation. This project sets out to develop an analytical method that is suitable for analysis of highly charged polar compounds found in C. autoethanogenum metabolic pathways. Also investigate suitable isotope labelled internal standards to improve matrix e

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3

Seel, Andrew G. "Incoherent neutron scattering studies of select inorganic systems : I. Nuclear momentum measurements of multiple masses, II. The dynamics of coordinated ammonia in zeolite A." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:48e7a487-b203-46d6-9bb3-2866b1d98f1b.

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Spectroscopic measurements are detailed within this thesis, utilising incoherent neutron scattering to examine the dynamics of various condensed-matter systems, from nanosecond to sub-femtosecond timescales. The body of this work is divided into two distinct areas of research. I. Nuclear Momentum Measurements of Multiple Masses Deep inelastic neutron scattering (DINS) is used to probe the nuclear momentum distributions and kinetic energies of individual atomic species in sodium hydride (both in bulk and as nanoparticulates within a silica matrix), enriched lithium-7 fluoride and lithium tetra-

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4

Bell, Claire L. "The measurement of radical species of atmospheric importance." Thesis, University of Oxford, 2010. http://ora.ox.ac.uk/objects/uuid:14933fc6-5272-45b0-a281-6da35c6e42e8.

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The measurement of radical species in the atmosphere has far reaching implications. For example, it is necessary to both understand and improve our knowledge of radicals in the atmosphere to better inform the models which in many cases are the best way of predicting future air quality and climate change. Although many of these models are often not fully representative of all the processes occurring, they are the current best estimate based on the knowledge available, and can be useful in informing and directing future policy. The numerous, varied and interlinked cycles in the atmosphere are co

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5

Gross, Linda C. M. "Applications of droplet interface bilayers : specific capacitance measurements and membrane protein corralling." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:0b7ffba6-b86d-499c-a93f-3b2fc46a427b.

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Droplet Interface Bilayers (DIBs) have a number of attributes that distinguish them from conventional artificial lipid bilayers. In particular, the ability to manipulate bilayers mechanically is explored in this thesis. Directed bilayer area changes are used to make precise measurements of the specific capacitance of DIBs and to control the two dimensional concentration of a membrane protein reconstituted in the bilayer. Chapter 1 provides a general introduction to the role of the lipid membrane en- vironment in the function of biological membranes and their integral proteins. An overview of m

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6

Lee, Nelson Y. C. "Theoretical and experimental investigation of multipulse NMR." Thesis, McGill University, 1989. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=75914.

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Multipulse Fourier Transform Nuclear Magnetic Resonance (NMR) techniques have been used to manipulate spin polarizations in a large range of sophisticated applications. The focus of this thesis is on three particular aspects of such techniques, using the multipole operators as the basis for spin dynamics calculations. Composite pulses, developed from exact analytical expressions to minimize resonance-offset and phase distortion effects, are proposed with ramifications in applications such as broadband decoupling. Theoretical and experimental studies of half-integer quadrupolar nuclei solid sys

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7

Delaney, J. J. "Theoretical calculations in photoelectron spectroscopy." Thesis, University of Manchester, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.370411.

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8

Mitchell, John Blayney Owen. "Theoretical studies of hydrogen bonding." Thesis, University of Cambridge, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358697.

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9

Bulsink, Philip. "Exploring the Chemistry of Re(I): Physical and Theoretical Investigations." Thesis, Université d'Ottawa / University of Ottawa, 2015. http://hdl.handle.net/10393/32065.

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The development of Rhenium I photocatalysts has been pursued since Lehn first showed the excellent performance of the ReI bipyridine tricarbonyl catalyst. Since then, devel- opment has modified the organic ligand to demonstrate continued or improved activity with other α-diimine bidentate geometries. Geometry has been limited to bidentate motifs, with fac-(CO)3 and axial halides. This work will demonstrate the synthesis, characterization, and testing of a new terdentate, κ3(L3)−Re1(CO)2X (X = Cl, Br, CN, OTf) family of compounds for CO2 reduction, as well as computational investigations into t

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10

Slocum, Laura Elizabeth. "Evaluation of physical chemistry on-line modules." Virtual Press, 2001. http://liblink.bsu.edu/uhtbin/catkey/1221309.

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We have modeled in one-dimension two-dimensional (2-D) quantum wire structures: the notched electron stub tuner (NEST) and the double-notched electron stub tuner (D-NEST). The models consisted of square barriers representing the notches and square wells representing the stubs. We have calculated the transmission coefficient as a function of electron energy and/or device geometries to study electron transport through these quantum wire models. The transfer matrix method was used to calculate the transmission coefficient by utilizing a program written with Mathematica. The program and technique

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11

Hand, Michael Robert. "Theoretical studies of molecule-surface scattering." Thesis, University of Liverpool, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.316521.

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12

Rickerby, Alix Genevra. "A theoretical investigation of diffusion kinetics." Thesis, King's College London (University of London), 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.299344.

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13

Dickie, Adam J. "Molecularly self-assembled thin films : theoretical evaluation and experimental fabrication." Thesis, McGill University, 2003. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=82854.

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New techniques to describe and optimize organization in self-assembled monolayers constructed on solid semiconductor surfaces are reported. Acid-base hydrolytic chemistry of surface anchored [Sn]-NEt2 moieties with alkyne-terminated chromophores has been used to construct close packed thin films of good structural quality on Si(100)/SiO2 substrates. These films exhibit enhanced optical and electrical properties on the surface because of extensive conjugation within the adsorbed molecules, and offer significant potential to develop new nanoscale technologies using tailored properties tha

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14

Maddox, Michael William. "Theoretical and computational studies of fluid mixtures." Thesis, University of Oxford, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.316880.

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15

Bankhead, Mark. "Theoretical investigation of alumina based fluorination catalysts." Thesis, University of Liverpool, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.366978.

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16

Bush, Andrew Marcus. "Experimental and theoretical studies of unstable species." Thesis, University of Southampton, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.242252.

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17

Keene, Frank Richard. "Aspects of coordination chemistry /." Title page, contents and abstract only, 1998. http://web4.library.adelaide.edu.au/theses/09SD/09sdk26.pdf.

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18

Campolieti, Giuseppe. "Quantum theoretical investigations of field modulation and spin dynamics in NMRNQR." Thesis, McGill University, 1989. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=75955.

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Spin dynamics in pulsed Nuclear Magnetic Resonance (NMR) spectroscopy are studied theoretically using spin density operator formulation. The theory exploits the use of irreducible spherical tensor (multipole) operators of spin angular momentum in developing alternative treatments to spin dynamical problems. Applications in spin decoupling and soft pulse dynamics are considered, giving new analytical solutions for the complete density matrix. The focus of the thesis, however, is on the development of two distinctly new methods of solution to the quantum Liouville equation for NMR field modulati

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19

Mintz, Benjamin Wilson Angela K. "Reducing the computational cost of Ab Initio methods." [Denton, Tex.] : University of North Texas, 2008. http://digital.library.unt.edu/permalink/meta-dc-9061.

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20

Cook, Jeanette Claire. "Experimental & theoretical studies of surface-adsorbate interactions." Thesis, University of York, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.296559.

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21

Valleau, Stephanie. "Theoretical study of exciton transport in natural and synthetic light-harvesting systems." Thesis, Harvard University, 2016. http://nrs.harvard.edu/urn-3:HUL.InstRepos:33493387.

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In the first part of this dissertation, we investigate on the presence of quantum effects in the exciton dynamics of the Fenna-Matthews-Olson photosynthetic complex of green sulfur bacteria using an atomistic Quantum Mechanics / Molecular Mechanics (QM/MM) model combined with open quantum systems methods. Subsequently, we explore the theoretical connection between the atomistic QM/MM approach and the open quantum system methods and propose the correct theoretical expressions to maintain consistency when using both approaches contemporarily. In particular we show that when using the correct pre

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22

Ochran, Richard Acquaah. "Experimental and theoretical studies of unimolecular reactions of gas phase cluster ions." Thesis, University of Ottawa (Canada), 2002. http://hdl.handle.net/10393/6141.

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The work presented in the following pages is the culmination of four years of research in the area of gas phase ion chemistry. During this period mass spectrometry and ab initio molecular orbital calculations were employed to investigate the unimolecular decomposition of proton-bound complexes between acetonitrile and methanol, ethanol, n-propanol, i-propanol, n-butanol, s-butanol, i-butanol, and t-butanol. Common to these systems, is a competition between dissociation of the hydrogen bond in the proton-bound dieter and isomerization to (CH3CNR)(H2O)+ (R=CH3, CH2CH3, CH2CH2CH3, CH(CH3)2, butyl

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23

Foucault, Heather M. "Theoretical and experimental investigations of neutral ligand effects in ruthenium-mediated catalysis." Thesis, University of Ottawa (Canada), 2006. http://hdl.handle.net/10393/27358.

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The activity of novel ruthenium-hydride complexes RuHCl(CO)(IMes)(PPh 3) and RuHCl(CO)(H2IMes)(PPh3) was screened for the hydrogenation of sterically-hindered trans internal olefins, and compared to known catalysts RuHCl(CO)(PCy3)2 and RuHCl(CO)(IMes)(PCy 3). The presence of a labile ancillary donor (i.e. PPh3) proved to be necessary for the high activity of the N-heterocyclic carbene catalysts. However, where possible, competing isomerization and polymerization reactions occurred on the timescale of hydrogenation. Quantum chemical calculations were performed on model systems RuHCl(CO)(PH 3) a

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24

Lyne, Paul Dermot. "Theoretical studies of transition metal-ligand multiple bond complexes." Thesis, University of Oxford, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.334811.

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25

Williams, Gwilym Anwyl. "Spectroscopic and theoretical studies of vibrations in small molecules." Thesis, Bangor University, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.278802.

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26

Bui, Tam Thu Thi. "Spectroscopic and theoretical studies of molecular conformations and interactions." Thesis, Birkbeck (University of London), 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.298462.

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27

Akhtar, Zeb-un-Nisa. "Experimental and theoretical studies of bismuth containing oxide superconductors." Thesis, Keele University, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.359160.

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28

England, James A. "Calculation of theoretical NMR chemical shieldings in small molecules." Thesis, University of Surrey, 2002. http://epubs.surrey.ac.uk/843593/.

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In the following thesis the calculation of the NMR shieldings of the nuclei within a variety of molecules in differing situations is presented. A detailed introduction to modern quantum chemical methodology is initially laid down including descriptions of the Hartree-Fock method as well as electron correlation methods such as Configuration Interaction and Many Body Perturbation Theory. This is followed by a description of the common methods used in the calculation of NMR shielding values including Gauge Invariant Atomic Orbitals (GIAO), Individual Gauge for Local Orbitals (IGLO) and Localized

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29

El-Shafey, El-Said Ibrahim Abdel-Hamid. "Removal of heavy metals on a carbon sorbent prepared from flax shive." Thesis, University of Hertfordshire, 2000. http://hdl.handle.net/2299/14068.

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Carbon is prepared from flax shive by treatment with sulphuric acid. The optimised conditions of preparation were based on metal sorption (Cd2+, Hg2+), carbon yield, and acid and energy consumption. The carbon product retains its fibrous woody texture and XRD indicates an amorphous structure which has a very low surface area determined by nitrogen adsorption. Elemental analysis of the sorbent shows a very low amount of sulphur (-1%), while FTIR shows the presence of carboxyl, carbonyl and hydroxyl (or phenolic) groups. Cadmium shows fast kinetics of sorption for this material reaching equilibr

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30

Malardier-Jugroot, Cécile. "Novel self-assembly of an alternating copolymer into nanotubes : theoretical investigation and experimental characterisation." Thesis, McGill University, 2004. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=85085.

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This thesis is aimed at understanding and fully characterising the association mechanism of an alternating copolymer in water and the effect of the association in solution on the conformation of the polymer chains at the air/water interface.<br>Self-assembly is an elegant and efficient method to obtain well defined and usually defect-free nano-architectures. The association, variety of shapes and properties of block copolymers have been extensively studied. The present study led to a precise understanding of the complex behaviour of large molecules. The polymer studied is an alternating

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31

Curtis, Ailsa F. "A theoretical study of magnetic field effects on radical recombination reactions." Thesis, University of Oxford, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.249386.

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32

Hughes, Stephen. "Theoretical simulation and analysis of picosecond nonlinearities in reverse saturable absorbers." Thesis, Heriot-Watt University, 1994. http://hdl.handle.net/10399/1349.

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33

Bhuiyan, Golam Mohammed. "Theoretical studies of the liquid structure and thermodynamics of transition metals." Thesis, University of East Anglia, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.357163.

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34

Stanbridge, Nicholas Henry John. "Physical and catalytic properties of high silica faujasites." Thesis, University of Nottingham, 1995. http://eprints.nottingham.ac.uk/13649/.

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The research described in this thesis was conducted over a total of three years during the period October 1990 to October 1994, and is the sole work of the author, unless indicated otherwise by reference. A series of mildly dealuminated Y zeolites has been prepared by hydrothermal treatment using a low partial pressure of water vapour. These materials, together with samples previously dealuminated under more severe conditions, were characterised by the temperature programmed desorption of ammonia and the catalytic activity for suitable test reactions. Advances in technique permitted simultaneo

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35

Vreveh, Thom. "The theoretical investigation of photochemical reactions : ab initio trajectories with surface top." Thesis, King's College London (University of London), 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.286758.

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36

Choi, Jeong-Mo. "Multi-Scale Theoretical Investigations of Protein Interactions and Evolution." Thesis, Harvard University, 2016. http://nrs.harvard.edu/urn-3:HUL.InstRepos:33493545.

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Evolution of biological systems requires players of multiple layers, from atoms and molecules to organisms and populations. Expression of a gene is operated by molecular machineries for transcription, translation, regulation, and maintenance, which work in concert to produce certain macroscopic and observable phenotypes. And when these phenotypes are exposed to selective pressures, more fit phenotypes (with their genes, molecular machineries, and interaction networks) survive in the population. While the relationship of a gene to its cellular consequences is not fully elucidated, it is known t

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37

Field, M. J. "The application of ab initio theoretical methods to some problems of chemical reactivity." Thesis, University of Manchester, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.374586.

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38

Dyer, James U. "Evaluation of physical chemistry in practice (PCIP) DVD modules." Virtual Press, 2005. http://liblink.bsu.edu/uhtbin/catkey/1318447.

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39

Cowan, J. A. "Synthetic, physical and theoretical studies in porphyrin chemistry, and chiral magnetic resonance." Thesis, University of Cambridge, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.373647.

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40

Beck, Corey Andreu. "Theoretical Studies of Solid and Liquid Water Systems." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1337969878.

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41

Adcock, Joel David. "Accessing current research in the classroom : computational tools for exploring physical chemistry /." Digital version accessible at:, 1999. http://wwwlib.umi.com/cr/utexas/main.

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42

Booth, Ryan Steven. "Experimental and theoretical studies on the decomposition mechanisms of geminal dinitro energetic materials." Thesis, The University of Chicago, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=3615632.

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<p> These studies combine crossed laser-molecular beam scattering, velocity map imaging and computation to study the thermal decomposition mechanisms of geminal dinitro energetic materials. In our experimental studies, we photolytically generate two key intermediates in the decomposition of such energetic materials, 2-nitro-2-propyl radical and 2-nitropropene by photodissociating 2-bromo-2-nitropropane at 193 nm. These intermediates were produced at high internal energies and access a number of competing unimolecular dissociation channels. The scattering and imaging experiments provided eviden

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43

Ciezak, Jennifer A. Hudson Bruce S. "Organic charge transfer complexes and an open-shell organic radical studied by inelastic neutron scattering spectroscopy and DFT methods." Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2004. http://wwwlib.umi.com/cr/syr/main.

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44

Jenkins, Timothy Andrew. "Short strong hydrogen bonds studied by inelastic neutron scattering and computational methods." Related Electronic Resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2003. http://wwwlib.umi.com/cr/syr/main.

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45

Motley, Tanieka L. "Terahertz spectroscopy and molecular modeling of molecules connected by a network of non-covalent interactions." Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2009. http://wwwlib.umi.com/cr/syr/main.

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46

He, Yanan. "Enhanced VCD in transition metal complexes and metalloproteins." Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2005. http://wwwlib.umi.com/cr/syr/main.

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47

Frum, Coriolan Ioan. "High-resolution Fourier transform infrared spectroscopy of high-temperature molecules and free radicals." Diss., The University of Arizona, 1991. http://hdl.handle.net/10150/185468.

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High resolution absorption spectra of the IF molecule in the X¹Σ⁺ ground state were observed with the Kitt Peak Fourier transform spectrometer in a F₂/I₂ flame. Iodine fluoride is the most unstable interhalogen compound. Accurate wavenumber measurements (±0.0002 cm⁻¹) were made for the 1-0, 2-1 and 2-0 bands and molecular constants were derived. The observation of a high resolution emission spectrum at 13 μm (750 cm⁻¹) is unusual. Seven bands (1-0 through 7-6) of the main isotopic form, ²⁸Si³²S, were observed along with three bands (1-0, 2-1 and 3-2) for each of the minor species, ²⁹Si³²S, ³⁰S

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48

Latimer, Darin Rae. "Determination of charge, atom, momentum and energy transfer rate coefficients near 5 K." Diss., The University of Arizona, 1994. http://hdl.handle.net/10150/186873.

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This dissertation presents the results of several investigations into nonadiabatic reaction dynamics in the 0.5 to 10 K temperature regime. The free jet flow reactor technique for production of very low local temperatures and the method for extraction of reaction rate coefficients in this unique environment is reviewed. Ion-neutral reactions which exhibit nonadiabatic behavior are initiated by state selective resonantly enhanced multiphoton ionization and the reactions are subsequently studied using time of flight mass spectrometric detection. The importance of long lived collision complexes i

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49

Fung, Yue Ling. "Development of a self-study and interactive study platform for the enhancement and improvement of learning and teaching in physical chemistry /." View abstract or full-text, 2008. http://library.ust.hk/cgi/db/thesis.pl?CHEM%202008%20FUNG.

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50

Lan, Yanmei. "Study of hydrogen bonding properties with ab initio calculations, neutron scattering spectroscopy and 1H NMR." Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2008. http://wwwlib.umi.com/cr/syr/main.

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