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Dissertations / Theses on the topic 'Single crystal X-ray diffraction'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Escudero, Adán Eduardo Carmelo. "High resolution X-ray single crystal diffraction." Doctoral thesis, Universitat Rovira i Virgili, 2018. http://hdl.handle.net/10803/586278.

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Aquesta tesi doctoral descriu l'ús de dades d'alta resolució de difracció de raigs X de monocristall per a la obtenció de mapes experimentals detallats de distribució de densitat de càrrega. Aquests mapes serveixen per evidenciar experimentalment l'existència d'interaccions intra- i inter-moleculars febles dins de l'estructura del vidre. Els mapes de densitat de càrrega s'obtenen mitjançant un refinament multipolar de l'estructura cristal·lina. En concret, aquest treball se centra en evidenciar experimentalment les interaccions atractives no covalent recentment descrites teòricament i que

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2

Krause, Lennard. "Assessment of Single Crystal X-ray Diffraction Data Quality." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-0023-3DD4-A.

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3

Sinangil, Mehmet Selcuk. "Estimation of crystal size and inhomogeneous strain in polymers using single peak analysis." Thesis, Georgia Institute of Technology, 1996. http://hdl.handle.net/1853/19096.

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4

Huang, Pao-Cheng. "Analysis of single-crystal semiconductor thin film structure by x-ray diffraction." Diss., Georgia Institute of Technology, 1990. http://hdl.handle.net/1853/20145.

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5

Butterworth, Susanna. "Single crystal X-ray diffraction studies on small, medium and large molecules." Thesis, Durham University, 1996. http://etheses.dur.ac.uk/5352/.

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Chapter 1. Production of crystals for diffraction analysis would be assisted by the devising of a set of rules which, given molecular formula, could predict crystal formation conditions. By studying trends in structural properties of a group of closely related simple molecules, deductions could be drawn which could then be applied more generally. Chalcone derivatives with minor substituent differences were recrystallised. X-ray diffraction data collected and the structures solved and refined. Additionally, NMR and UV studies were performed, investigating an observed dimerisation reaction. Chap

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6

Todd, Alan Kenneth. "Single crystal X ray diffraction studies of DNA and DNA drug complexes." Thesis, University of Reading, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.270250.

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7

Nicklow, Rhea A. "Synthesis and Single Crystal X-Ray Diffraction Studies of Ca2NF and Other Compounds." Youngstown State University / OhioLINK, 2000. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1004535239.

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8

Treacy, Jon. "Synchrotron studies of TiO2 single crystal surfaces." Thesis, University of Manchester, 2014. https://www.research.manchester.ac.uk/portal/en/theses/synchrotron-studies-of-tio2-single-crystal-surfaces(4c8a0ee8-b2b8-460c-a174-b4478256d4e7).html.

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Titanium dioxide (TiO2) is an abundant, inexpensive and non-toxic material that is most commonly used as a white pigment in paints. Since the discovery by Fujishima and Honda in 1972 that water splits into hydrogen and oxygen gas at the surface of TiO2 on exposure to sunlight, there has been a massive research effort into understanding and improving the photoactivity of TiO2. One aspect of this is the characterisation of so-called ‘model’ surfaces, i.e. very large single crystal faces with low levels of contamination at ultra high vacuum (UHV) pressures, allowing the study of a single structur

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9

Jones, Andrew. "Towards high throughput single crystal neutron diffraction of hydrogen bonded molecular complexes." Thesis, University of Bath, 2012. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.564000.

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This work presents findings from experiments carried out using the neutron Laue method in tandem with laboratory source X-ray diffraction to characterise a series of organic molecular complexes which exhibit interesting, and potentially “tunable”, temperature dependent charge transfer effects, such as proton migration and proton disorder within hydrogen bonded networks. These subtle processes are studied by variable temperature neutron diffraction studies, allowing the positional and anisotropic displacement parameters of the hydrogen atoms to be refined accurately and their evolution with tem

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10

Hodgson, Susan Marie. "Structural studies of lithium compounds." Thesis, University of Newcastle Upon Tyne, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.244863.

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11

Binns, Jack. "Development of high-pressure single-crystal neutron diffraction on KOALA." Thesis, University of Edinburgh, 2016. http://hdl.handle.net/1842/20416.

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This thesis project has focused on the development of high-pressure single-crystal diffraction experiments on the neutron Laue diffractometer KOALA at the OPAL reactor at ANSTO, Australia. Over the course of this project several candidate systems have been studied under conditions of high-pressure using X-ray diffraction with a view to their use in developmental experiments on KOALA. The results of two high-pressure KOALA experiments are presented as well as the notable results from X-ray diffraction on the candidate systems. The first experiment on hexamethylenetetramine provided valuable ins

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12

Heunen, Guido Willem Jozef Christiaan. "New experimental methods for perturbation crystallography single-crystal X-ray diffraction on piezoelectric crystals in quasi-static electric fields /." [S.l. : Amsterdam : s.n.] ; Universiteit van Amsterdam [Host], 2000. http://dare.uva.nl/document/83423.

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13

Hou, Weimin. "A novel method for the determination of single crystal elastic constants using powder X-ray diffraction." Thesis, University of Ottawa (Canada), 2002. http://hdl.handle.net/10393/6338.

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The elastic properties of a material have long been a subject of interest in materials science and physics. Especially, a complete determination of the single crystal compliance and stiffness tensor is of great importance, as the single crystal elastic tensor provides a complete description of the elastic properties of a material. There are numerous materials that are only available in polycrystalline form. Many of these polycrystalline materials are of great interest, such as the polycrystalline materials synthesized under high pressure conditions, for which the elastic properties under high

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14

Uchida, Hinako. "CRYSTAL CHEMICAL AND STRUCTURAL ANALYSES OF SOME COMMON ROCK-FORMING MINERALS: SPINEL, KALSILITE, CLINOPYROXENE AND OLIVINE." Diss., The University of Arizona, 2009. http://hdl.handle.net/10150/194999.

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Natural and synthetic common-rock forming minerals were examined using single-crystal X-ray diffraction (SXRD) and electron microprobe (EMP) analyses. The influences of common defect features, such as inclusions in spinel and oxygen positional disorder and twinning in kalsilite, were reported on the respective structures. The case studies show that these defect features could lead to a misinterpretation of X-ray intensity data. The structural interpretations obtained from these XSRD analyses could be significantly different when physical properties of the crystals are considered.In the second

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15

Maynard-Casely, Helen E. "New mineralogy of the outer solar system and the high-pressure behaviour of methane." Thesis, University of Edinburgh, 2009. http://hdl.handle.net/1842/4304.

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This thesis will introduce the study of methane as a mineral. Along with ammonia and water, methane is one of the main planetary-forming materials in the outer solar system. The topic of `new mineralogy of the outer solar system' is outlined and introduced, and previous studies in the area are discussed. This review identities a lack of highpressure structural knowledge on methane when compared to ammonia and water. The significance of this knowledge for the study of the planets Neptune and Uranus is discussed. The crystal structures of methane above 5.2 GPa were, prior to this thesis, unknown

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16

Cameron, Christopher Alistair. "High-pressure studies on molecular systems at ambient and low temperatures." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/9952.

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Pressure and temperature are two environmental variables that are increasingly being exploited by solid-state researchers probing structure-property relationships in the crystalline state. Modern high-pressure apparatus is capable of generating many billions of Pascals in the laboratory, and therefore can produce significantly greater alterations to crystalline materials than changes in temperature, which can typically be varied by only a few thousand Kelvin. Many systems such as single-molecule magnets exhibit interesting properties under low-temperature regimes that can be substantially alte

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17

Kuryachiy, Viacheslav G. "Irradiated single crystal 3C-SiC as a maximum temperature sensor." [Tampa, Fla] : University of South Florida, 2008. http://purl.fcla.edu/usf/dc/et/SFE0002774.

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18

Potnis, Prashant. "Single crystal ferroelectrics : macroscopic and microscopic studies." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:96973376-8596-4fc9-9c53-c58379a766a5.

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The aim of this thesis was to improve the understanding of microstructure in single crystal ferroelectrics. This was achieved through macroscopic testing of Lead Magnesium Niobate – Lead Titanate (PMN-PT) and microscopic observations of Barium Titanate (BT) single crystals. Multi-axial polarization rotation tests on PMN-PT showed a gradual increase in the change in dielectric displacement due to ferroelectric switching as the electric field is applied at increasing angles to the initial polarization direction. A relatively high remnant polarization for loading angle near to 90° suggested that

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19

Bykova, Elena [Verfasser], and Leonid [Akademischer Betreuer] Dubrovinsky. "Single-crystal X-ray diffraction at extreme conditions in mineral physics and material sciences / Elena Bykova. Betreuer: Leonid Dubrovinsky." Bayreuth : Universität Bayreuth, 2015. http://d-nb.info/1073944298/34.

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20

Krug, Klaus Gerold [Verfasser]. "In-situ surface X-ray diffraction studies of homoepitaxial growth and dissolution at gold single crystal electrodes / Klaus Gerold Krug." Kiel : Universitätsbibliothek Kiel, 2010. http://d-nb.info/1019951265/34.

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21

Ying, Siqi. "On the mesoscale plasticity of nickel-base superalloy single crystals." Thesis, University of Oxford, 2017. http://ora.ox.ac.uk/objects/uuid:9d636959-b59d-4e00-adf4-357b6b6c88af.

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Experimental micromechanics of materials is a branch of science that seeks to build tight connections between composition, structure, processing and performance of materials under specific operating conditions required for particular technology applications. The present project is focused on the development of techniques that use the combination of electron, ion and X-ray microscopies to study the deformation behaviour of a particularly important class of metallic alloys used in the manufacture of aeroengines, namely, the so-called Ni-base superalloys. The complex hierarchical structure of the

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22

Lind, Hanna. "Modulations in Intermetallic Families of Compounds." Doctoral thesis, Stockholm : Dept. of Inorganic Chemistry, Univ, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-312.

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23

Mohamed, Tahir Mohamed Ibrahim. "Combination of single crystal X-ray diffraction & Â¹Â³C CP/MAS solid state NMR spectroscopy : studies of structures & dynamics of molecular organic crystals." Thesis, University of Oxford, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.249427.

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24

Kovalyuk, Z. D., V. G. Tkachenko, I. M. Maksymchuk, O. M. Sydor, O. A. Sydor, and V. I. Dubinko. "X-ray and raman investigations of layered InSe and GaSe single crystals irradiated with high-energy gamma-quanta." Thesis, Sumy State University, 2011. http://essuir.sumdu.edu.ua/handle/123456789/20861.

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25

Choe, Hyeokmin [Verfasser]. "Dynamics of strain and domains in single crystal and ceramic ferroelectrics under an alternating electric field using stroboscopic time-resolved X-ray diffraction / Hyeokmin Choe." Siegen : Universitätsbibliothek der Universität Siegen, 2018. http://d-nb.info/1161942904/34.

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26

Wahyudi, Olivia. "Exploring oxygen mobility in (Pr/Nd)2NiO4+δ : single crystal growth, isotopic exchange depth profiling and structural characterization by X-ray, neutron and electron diffraction". Rennes 1, 2011. http://www.theses.fr/2011REN1S166.

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Praseodymium and neodymium nickelates with Ruddlesden-Popper type structures were investigated with the aim to better understand oxygen ion mobility at moderate temperature, for applications in solid oxide fuel cells and membranes for oxygen separation. High quality single crystals were synthesized and characterized by X-ray, neutron and electron diffractions. Complex superstructures were evidenced by transmission electron microscopy. Satellite reflections revealed long-range ordering related to intercalated oxygen, that was also observed by single crystal neutron diffraction. An incommensurat

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27

Palanisamy, V., P. Sanphui, G. Bolla, Aditya Narayan, Colin C. Seaton, and Venu R. Vangala. "Intriguing High Z'' Cocrystals of Emtricitabine." Crystal Growth & Design, 2020. http://hdl.handle.net/10454/17968.

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Yes<br>Emtricitabine (ECB) afforded dimorphic cocrystals (Forms I, II) of benzoic acid (BA), whereas with p-hydroxybenzoic acid (PHBA), p-aminobenzoic acid (PABA) are resulted in as high Z'' cocrystals. Intriguingly, the Z'' of cocrystals are trends from two to fourteen based on the manipulation of functional groups on the para position of BA (where H atom is replaced with that of OH or NH2 group). ECB‒PABA cocrystal consists of six molecules each and two water molecules in the asymmetric unit (Z''=14) with 2D planar sheets represents the rare pharmaceutical cocrystal. The findings suggest tha

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28

Souleiman, Manhal. "Études des solutions solides de type M(1-x)M'xXO4 homéotypes du quartz-alpha et cristallogenèse d’un matériau bi-fonctionnel GaAsO4 à propriétés piézoélectriques et optiques non linéaires." Thesis, Montpellier 2, 2013. http://www.theses.fr/2013MON20182/document.

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Des cristaux de Ga1-xFexPO4 ont été obtenus par voie hydrothermale avec xmax=0.23. La synthèse hydrothermale in-situ par spectroscopie d'absorption des rayons X a permis de mettre en évidence le rôle essentiel des cations Ga3+ lors de la nucléation et la cristallisation de la phase mixte Ga1-xFexPO4 de structure quartz-α. La solution solide a été particulièrement étudiée par spectroscopie Raman et des calculs théoriques par DFT ont permis d'identifier clairement les modes de vibration dont la fréquence dépend de la composition chimique du matériau (modes couplés). Dans la même famille des maté

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29

Luo, Chengtao. "Structural Study of Heterogeneous States in Lead-free NBT-based Single Crystals." Diss., Virginia Tech, 2016. http://hdl.handle.net/10919/73690.

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Growing environmental concerns, coupled with increasing regulatory restrictions, are requiring industries to develop non-lead-based compositions of ferroelectric and piezoelectric materials. These materials—now widely used in sensors, actuators, and transducers—are for the most part lead-based compounds such as Pb(Zr,Ti)O3 (PZT). Indeed, PZT represents the dominant market share for use in these technologies. Moreover, next generation compounds, which include Pb(Mg1/3Nb2/3)O3-xat%PbTiO3 (PMN-x%PT) crystals with ultrahigh piezo-/electromechanical properties, are also Pb-based systems and thus ar

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30

Kelley, John J. "The Synthesis and Characterization of Imidazolium Lithium Phthalocyanines." Wright State University / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=wright1221535816.

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31

Bahfenne, Silmarilly. "Single crystal Raman spectroscopy of selected arsenite, antimonite and hydroxyantimonate minerals." Thesis, Queensland University of Technology, 2011. https://eprints.qut.edu.au/46234/1/Silmarilly_Bahfenne_Thesis.pdf.

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This thesis concentrates on the characterisation of selected arsenite, antimonite, and hydroxyantimonate minerals based on their vibrational spectra. A number of natural arsenite and antimonite minerals were studied by single crystal Raman spectroscopy in order to determine the contribution of bridging and terminal oxygen atoms to the vibrational spectra. A series of natural hydrated antimonate minerals was also compared and contrasted using single crystal Raman spectroscopy to determine the contribution of the isolated antimonate ion. The single crystal data allows each band in the spectrum t

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32

Reyes, Zuluaga Andres. "Modulation and tuning of spin crossover by encapsulation of metal complexes within halogen-bonded architectures." Thesis, Queensland University of Technology, 2022. https://eprints.qut.edu.au/235893/1/Andres%2BReyes%2BZuluaga%2BThesis%283%29.pdf.

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This project aimed to establish a way to modulate the supramolecular chemistry and spin crossover properties of metal complexes through the use of anionic supramolecular networks. This research employed crystal engineering to effectively combine several molecular building blocks within the same crystalline material. The arrangement of these components within these crystalline materials and their associated magnetic properties were regulated through the use of a variety of different molecular components, resulting in the development of a variety of novel co-crystals, with potential applications

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33

Castro, Rosane de Paula. "Análise estrutural cristalográfica de protótipos de fármacos derivados de N-fenilpiperazina e de N-acilidrazona." Universidade Federal de Goiás, 2012. http://repositorio.bc.ufg.br/tede/handle/tede/5122.

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Submitted by Cláudia Bueno (claudiamoura18@gmail.com) on 2016-01-15T17:06:54Z No. of bitstreams: 2 Dissertação - Rosane de Paula Castro - 2012.pdf: 7116126 bytes, checksum: d96286a63399d5f5187348a56b34a414 (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2016-01-18T09:12:08Z (GMT) No. of bitstreams: 2 Dissertação - Rosane de Paula Castro - 2012.pdf: 7116126 bytes, checksum: d96286a63399d5f5187348a56b34a414 (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5

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34

Krause, Lennard [Verfasser], Dietmar [Akademischer Betreuer] [Gutachter] Stalke, Bo Brummersted [Gutachter] Iversen, et al. "Assessment of Single Crystal X-ray Diffraction Data Quality / Lennard Krause ; Gutachter: Dietmar Stalke, Bo Brummersted Iversen, George M. Sheldrick, Ricardo Mata, Heidrun Sowa, Francesca Fabbiani ; Betreuer: Dietmar Stalke." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://d-nb.info/1127856545/34.

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35

Krause, Lennard Verfasser], Dietmar [Akademischer Betreuer] [Gutachter] Stalke, Bo Brummersted [Gutachter] Iversen, et al. "Assessment of Single Crystal X-ray Diffraction Data Quality / Lennard Krause ; Gutachter: Dietmar Stalke, Bo Brummersted Iversen, George M. Sheldrick, Ricardo Mata, Heidrun Sowa, Francesca Fabbiani ; Betreuer: Dietmar Stalke." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://nbn-resolving.de/urn:nbn:de:gbv:7-11858/00-1735-0000-0023-3DD4-A-0.

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36

Nasser, Hisham. "Thermally Stimulated Current Study Of Traps Distribution In Tlgases Layered Single Crystals." Master's thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/3/12611866/index.pdf.

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Trapping centres and their distributions in as-grown TlGaSeS layered single crystals were studied using thermally stimulated current (TSC) measurements. The investigations were performed in the temperature range of 10&ndash<br>160 K with various heating rates between 0.6&ndash<br>1.2 K/s. Experimental evidence has been found for the presence of three electrons trapping centres with activation energies 12, 20, and 49 meV and one hole trapping centre located at 12 meV. Their capture cross-sections and concentrations were also determined. It is concluded that in these centres retrapping is neglig

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37

Eckhardt, Kai, Volodymyr Bon, Jürgen Getzschmann, Julia Grothe, Florian M. Wisser, and Stefan Kaskel. "Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid organic–inorganic material as a potential absorber for photovoltaics." Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2017. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-219347.

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The crystal structure of a new bismuth-based light-absorbing material for the application in solar cells was determined by single crystal X-ray diffraction for the first time. (CH3NH3)3(Bi2I9) (MBI) is a promising alternative to recently rapidly progressing hybrid organic–inorganic perovskites due to the higher tolerance against water and low toxicity. Single crystal X-ray diffraction provides detailed structural information as an essential prerequisite to gain a fundamental understanding of structure property relationships, while powder diffraction studies demonstrate a high degree of crystal

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38

Atalay, Ramazan. "Optical and Structural Properties of Indium Nitride Epilayers Grown by High-Pressure Chemical Vapor Deposition and Vibrational Studies of ZGP Single Crystal." Digital Archive @ GSU, 2012. http://digitalarchive.gsu.edu/phy_astr_diss/60.

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The objective of this dissertation is to shed light on the physical properties of InN epilayers grown by High-Pressure Chemical Vapor Deposition (HPCVD) for optical device applications. Physical properties of HPCVD grown InN layers were investigated by X-ray diffraction, Raman scattering, infrared reflection spectroscopies, and atomic force microscopy. The dependencies of physical properties as well as surface morphologies of InN layers grown either directly on sapphire substrates or on GaN/sapphire templates on varied growth conditions were studied. The effect of crucial growth parameters suc

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39

Monsalve, Monica Soto. "Determinação estrutural por difração de raios X de pirrolidinas poliidroxiladas com potencial atividade inibidora de purina nucleosídeo fosforilase." Universidade de São Paulo, 2017. http://www.teses.usp.br/teses/disponiveis/75/75135/tde-02102017-145525/.

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Foram determinadas por meio de difração de raios x as estruturas de cinco compostos azaçúcares. Foram estudadas as interações envolvidas na formação das redes cristalinas em cada um dos compostos analisados. Foi encontrado que nos compostos azaçúcares estudados, as interações principais são as ligações de hidrogênio do tipo C-H···O e C-H···π. Este comportamento foi verificado usando ferramentas como as superfícies de Hirshfeld e os gráficos de impressão digital. Realizou-se o estudo de docking molecular dos compostos azaçúcares com respeito à enzima purina nucleosídeo fosforilase (PNP). Foi

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Sanchez-Ballester, Noelia M. "Supramolecular studies with functionalised group 15 ligands." Thesis, Loughborough University, 2010. https://dspace.lboro.ac.uk/2134/6062.

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This thesis has been divided into five sections. The first chapter introduces the main themes of this thesis, including the description of the concepts of supramolecular chemistry, crystal engineering, hydrogen bonding and graph set analysis. The final section of chapter one describes a typical X-ray experiment used to determine the structures of the compounds presented in this thesis. Chapter two describes the synthesis and single crystal structures of copper(I) complexes with pyridine- and pyrazine-carboxylic acids. A series of novel solvent inclusion compounds of copper(I) complexes with py

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41

Björk, Helen. "Cooperative Lithium-Ion Insertion Mechanisms in Cathode Materials for Battery Applications." Doctoral thesis, Uppsala University, Department of Materials Chemistry, 2002. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-1963.

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<p>Understanding lithium-ion insertion/extraction mechanisms in battery electrode materials is of crucial importance in developing new materials with better cycling performance. In this thesis, these mechanisms are probed for two different potential cathode materials by a combination of electrochemical and single-crystal X-ray diffraction studies. The materials investigated are V<sub>6</sub>O<sub>13 </sub>and cubic LiMn<sub>2</sub>O<sub>4 </sub>spinel.</p><p>Single-crystal X-ray diffraction studies of lithiated phases in the Li<sub>x</sub>V<sub>6</sub>O<sub>13</sub> system (x=2/3 and 1) exhibi

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42

Khashoqji, Moayad. "Structural characterisation of novel poly-aryl compounds." Thesis, University of Manchester, 2016. https://www.research.manchester.ac.uk/portal/en/theses/structural-characterisation-of-novel-polyaryl-compounds(3fb1fac6-548a-4afc-8ac2-5a14885b0ba4).html.

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Poly-aryl, also known as polyphenylene compounds are a class of dendrimer, which contain a large number of aromatic rings. They are of interest because they display restricted rotation of their stearically congested aromatic rings. These extended structures have the potential to act as precursors for even larger aromatic systems and have many applications including electronic devices, drug delivery and catalysis. A total of 23 novel poly-aryl compounds have been examined using single crystal X-ray diffraction and a number of structural patterns have emerged. Six of the compounds contain alkyne

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43

Eckhardt, Kai, Volodymyr Bon, Jürgen Getzschmann, Julia Grothe, Florian M. Wisser, and Stefan Kaskel. "Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid organic–inorganic material as a potential absorber for photovoltaics." Royal Society of Chemistry, 2016. https://tud.qucosa.de/id/qucosa%3A30174.

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The crystal structure of a new bismuth-based light-absorbing material for the application in solar cells was determined by single crystal X-ray diffraction for the first time. (CH3NH3)3(Bi2I9) (MBI) is a promising alternative to recently rapidly progressing hybrid organic–inorganic perovskites due to the higher tolerance against water and low toxicity. Single crystal X-ray diffraction provides detailed structural information as an essential prerequisite to gain a fundamental understanding of structure property relationships, while powder diffraction studies demonstrate a high degree of crystal

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44

Reis, Jéssika Vieira dos. "Síntese, caracterização e avaliação da atividade antimicrobiana de uma hidrazona e seus complexos metálicos." Universidade Federal de Goiás, 2018. http://repositorio.bc.ufg.br/tede/handle/tede/8796.

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Höwing, Jonas. "The Challenge of Probing Lithium Insertion Mechanisms in Cathode Materials." Doctoral thesis, Uppsala University, Department of Materials Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4055.

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<p>The Li-ion battery has, from its commercialisation in the early 1990's, now become the most widely used power source for portable low-power electronics: laptops, cellular phones and MP3-players are a few examples. To further develop existing and find new electrode materials for these batteries, it is vital to understand the lithium insertion/extraction mechanisms taking place during battery operation. In this thesis, single-crystal X-ray diffraction has been used to investigate lithium insertion/extraction mechanisms in the cathode materials V<sub>6</sub>O<sub>13</sub> and LiFePO<sub>4</sub

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Chappell, Joseph Caleb. "CHEMICAL AND STRUCTURAL CHARACTERIZATION OF FLUORAPATITE FROM THE POUDRETTE PEGMATITE, MONT SAINT-HILAIRE, QUEBEC, CANADA." Miami University / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=miami1547221806721972.

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Dirand, Laura. "Fluage à haute température d’un superalliage monocristallin : expérimentation in situ en rayonnement synchrotron." Thesis, Vandoeuvre-les-Nancy, INPL, 2011. http://www.theses.fr/2011INPL079N/document.

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Les superalliages monocristallins à base de nickel sont utilisés en aéronautique pour les aubes de turbines. Cette étude est consacrée à la modélisation du comportement en fluage du superalliage monocristallin AM1 après mise en radeaux, au cours d’essais isothermes à contrainte variable. Des diffractogrammes (200) ont été obtenus in situ par diffractométrie trois axes en rayonnement synchrotron, à haute température (950-1150°C) pour des paliers de contrainte entre 0 et 300MPa. Pour chaque phase, les déformations élastiques se déduisent de la position des pics et les contraintes, déformations p

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Behm, Mariana Boneberger. "Síntese e avaliação de arranjos supramoleculares de triazenos monocatenados e complexos com os cátions Co3+, Cu2+, Ag+ e Au+." Universidade Federal de Santa Maria, 2010. http://repositorio.ufsm.br/handle/1/4196.

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Conselho Nacional de Desenvolvimento Científico e Tecnológico<br>Triazenes ligands substituted by terminal aryl groups in the diazoamine chain [ N=N N(H) ] containing NO2 group substituted in different position and ortho C(O)NH2 on aryl ring was evaluated on the occurrence of intermolecular interactions through hydrogen links. The research was based primarily on X-ray diffraction in single crystal to analyze structurally the occurrence of self-assembles supramolecular architectures on solid state. This work presents the synthesis and investigation of molecular and crystal structure of eleven

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Krause, Tilo. "Star Polymers and Dendrimers Based on Highly Functional Resorcin- and Pyrogallolarenes." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2007. http://nbn-resolving.de/urn:nbn:de:swb:14-1183015386384-28696.

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In the frame of this thesis different calix[4]resorcin- and calix[4]pyrogallolarene derivatives were used as platform for the synthesis of novel star polymers and dendritic structures. The objectives of this work can be portrayed under the following points: First: Synthesis and modification of calix[4]resorcin- and calix[4]pyrogallolarenes with a varying number and varying type of functional sites and their precise characterization by modern NMR techniques and single crystal X-ray diffraction. Second: Synthesis of well-defined star polymers and dendrimers with different number of arms and acco

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Morançais, Amélie. "Effet du grenaillage sur la durée de vie des aubes monocristallines de turbine." Thesis, Troyes, 2016. http://www.theses.fr/2016TROY0004/document.

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Le grenaillage est souvent utilisé sur les pieds d’aube de turbine haute pression afin de retarder l’apparition des fissures dans les zones de concentration de contraintes. Ce traitement de surface génère des contraintes résiduelles et de l’écrouissage en surface de la pièce, ce qui influe sur sa durée de vie. L’enjeu de cette thèse est de mettre en place une méthodologie permettant de prendre en compte cet état mécanique initial, ainsi que son évolution en service, dans l’analyse de durée de vie d’une aube élaborée en superalliage monocristallin à base de nickel (AM1). Tout d’abord, cet état

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