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Dissertations / Theses on the topic 'Crystal structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Schiefer, Stefan. "Crystal structure of fiber structured pentacene thin films." Diss., lmu, 2007. http://nbn-resolving.de/urn:nbn:de:bvb:19-75797.

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2

Glass, Colin William. "Computational crystal structure prediction /." Zürich : ETH, 2008. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=17852.

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3

Parker, Jane Ker. "Crystal structure reactivity correlations." Thesis, University of Cambridge, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.316782.

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4

Strehler, Frank, Marcus Korb, and Heinrich Lang. "Crystal structure of ruthenocenecarbonitrile." Universitätsbibliothek Chemnitz, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-166700.

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The molecular structure of ruthenocenecarbonitrile, [Ru([eta]5-C5H4C[triple bond]N)([eta]5-C5H5)], exhibits point group symmetry m, with the mirror plane bisecting the molecule through the C[triple bond]N substituent. The RuII atom is slightly shifted from the [eta]5-C5H4 centroid towards the C[triple bond]N substituent. In the crystal, molecules are arranged in columns parallel to [100]. One-dimensional intermolecular [pi]-[pi] interactions [3.363 (3) Å] between the C[triple bond]N carbon atom and one carbon of the cyclopentadienyl ring of the overlaying molecule are present.

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5

Saito, Junichi. "Crystal Structure of Microbial Chitosanase." 京都大学 (Kyoto University), 1999. http://hdl.handle.net/2433/181426.

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6

Conti, Elena Eliana. "Crystal structure of firefly luciferase." Thesis, Imperial College London, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.244284.

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7

Tebbutt, Iain John. "Optical activity and crystal structure." Thesis, University of Oxford, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302911.

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8

Rowsell, Sian. "Crystal structure of carboxypeptidase Gâ†2." Thesis, Imperial College London, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.362421.

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9

Yang, Lusann Wren. "Data Mining Chemistry and Crystal Structure." Thesis, Harvard University, 2014. http://dissertations.umi.com/gsas.harvard:11454.

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The availability of large amounts of data generated by high-throughput computing and experimentation has generated interest in the application of machine learning techniques to materials science. Machine learning of materials behavior requires the use of feature vectors that capture compositional or structural information influence a target property. We present methods for assessing the similarity of compositions, substructures, and crystal structures. Similarity measures are important for the classification and clustering of data points, allowing for the organization of data and the predicti

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10

Campbell, Josh E. "Crystal structure prediction of organic semiconductors." Thesis, University of Southampton, 2017. https://eprints.soton.ac.uk/414008/.

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This thesis presents the use of crystal structure prediction (CSP) in the evaluation and design of novel organic semiconductors. Heteroatom substitution into common organic semiconductors (pentacene in this thesis) oers a way of modulating their crystal packing and electronic properties. Initially CSP was performed on six human designed molecules and the charge mobility of their predicted crystal structures was calculated. The packing landscapes changed signicantly from the unsubstituted pentacene. We found that seven nitrogen atoms led to a landscape showing a range of packing motifs, while s

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11

Pippel, Jan, E. Bartholomeus Kuettner, David Ulbricht, et al. "Crystal structure of cleaved vaspin (serpinA12)." De Gruyter, 2016. https://ul.qucosa.de/id/qucosa%3A33438.

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The adipokine vaspin (serpinA12) is mainly expressed in white adipose tissue and exhibits various beneficial effects on obesity-related processes. Kallikrein 7 is the only known target protease of vaspin and is inhibited by the classical serpin inhibitory mechanism involving a cleavage of the reactive center loop between P1 (M378) and P1′ (E379). Here, we present the X-ray structure of vaspin, cleaved between M378 and E379. We provide a comprehensive analysis of differences between the uncleaved and cleaved forms in the shutter, breach, and hinge regions with relation to common molecular featu

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12

Kazantsev, Andrey. "Molecular flexibility in crystal structure prediction." Thesis, Imperial College London, 2011. http://hdl.handle.net/10044/1/9079.

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The packing of molecules in solids greatly affects the properties of the bulk materials. This is particularly important for the pharmaceutical industry, where the discovery of crystal forms at a late stage of process development can have disastrous consequences. As a result, the importance of polymorphism in crystal structures of organic molecules has been recognised for many years. This thesis presents computational developments that can complement experimental form screening of molecules for which conformational flexibility is significant. Current methods for crystal structure prediction are

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13

Farquhar, Colin Pirie. "Interface electronic structure." Thesis, University of Edinburgh, 1988. http://hdl.handle.net/1842/14824.

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14

Stevenson, Maya. "The study of structure and dynamics in organometallic compounds." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302332.

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15

Cosquer, Guirec Yann. "Liquid crystals with novel terminal chains as ferroelectric liquid crystal hosts." Thesis, University of Hull, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.322457.

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16

Levandovsky, Artem. "Structure and dynamics of interfaces in the epitaxial growth and erosion on (110) and (100) crystal surfaces." Morgantown, W. Va. : [West Virginia University Libraries], 2004. https://etd.wvu.edu/etd/controller.jsp?moduleName=documentdata&jsp%5FetdId=3731.

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Thesis (Ph. D.)--West Virginia University, 2004.<br>Title from document title page. Document formatted into pages; contains vii, 129 p. : ill. (some col.). Vita. Includes abstract. Includes bibliographical references.

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17

Pannu, Navraj Singh. "Improved crystal structure refinement through maximum likelihood." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp04/mq28974.pdf.

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18

Karamertzanis, Panagiotis. "Prediction of crystal structure of molecular solids." Thesis, Imperial College London, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.411320.

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19

Abraham, Nathan Luke. "A genetic algorithm for crystal structure prediction." Thesis, University of York, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.444727.

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20

Vrielink, Alice. "The crystal structure determination of cholesterol oxidase." Thesis, Imperial College London, 1989. http://hdl.handle.net/10044/1/47699.

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21

Hossain, Chintan. "The crystal structure of cholesterol helical ribbons." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/40897.

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Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Physics, 2007.<br>Includes bibliographical references (p. 49-50).<br>Helical ribbons form in a many multi-component solutions containing sterols similar to cholesterol, but remarkably, almost all the helices have a pitch angle of 11⁰ or 54⁰. The consistent pitch angle of the ribbons may be due to an underlying crystal structure. In order to determine the crystal structure, I undertook x-ray scattering studies of individual helical ribbons taken from two particular solutions: Chemically Defined Lipid Solution and model bile. Using a

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22

Xu, Wenjing. "Crystal structure of paired domain--DNA complex." Thesis, Massachusetts Institute of Technology, 1995. http://hdl.handle.net/1721.1/32666.

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23

Mancia, Filippo. "The crystal structure of methylmalonyl-CoA mutase." Thesis, University of Cambridge, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.627037.

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24

McMahon, Malcolm Iain. "Accurate crystal structure studies at high pressure." Thesis, University of Edinburgh, 1990. http://hdl.handle.net/1842/11142.

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Diffraction techniques - incorporating both x-rays and neutrons, single-crystals and powders - have been developed to allow crystal structures to be determined at high pressures with high accuracy. For single-crystal neutron-diffraction studies, an optimised data collection strategy has been developed for use with a sapphire-anvil pressure cell and a position-sensitive detector and, combined with a newly developed clamp-type pressure cell, has allowed both the scope and accuracy of high-pressure structural studies using neutron-diffraction techniques to be extended. Application of the new tech

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25

Lavery, Roan. "Dynamics and structure of liquid crystal colloids." Thesis, University of Edinburgh, 2001. http://hdl.handle.net/1842/11037.

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This thesis sets out to investigate the dynamic and structural properties of liquid crystal colloids. In themselves the fields of colloidal and liquid crystal science have been well studied, but the combination of these produces a wealth of new physics which has provoked much interest over the past few years. The research began by investigating the dynamics of dilute suspensions of colloidal particles in the isotropic phase of liquid crystal near the nematic transition. It was found that the particles exhibit an anomalously low diffusion which was explained in terms of the formation of an orde

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26

Krojer, Tobias. "Crystal structure of DegP from Escherichia coli." Thesis, Cardiff University, 2004. http://orca.cf.ac.uk/55937/.

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DegP is a heat-shock protein which is localized in the periplasm of Escherichia coli. It is a common protein quality control factor and represents the only protein that can alternate between the two antagonistic activities of a protease and a chaperone in a temperature-dependent manner. In this study the crystal structure of the hexameric form of DegPs2ioA from Escherichia coli was solved at 2.8A resolution by multiple anomalous dispersion phasing. As the protein was crystallized at room temperature, this structure represents the chaperone conformation. Each DegP monomer is built up by a tryps

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27

Uzoh, O. G. "Modelling molecular flexibility for crystal structure prediction." Thesis, University College London (University of London), 2015. http://discovery.ucl.ac.uk/1460832/.

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In the crystal packing of molecules wherein a single bond links aromatic groups, a change in the torsion angle can optimise close packing of the molecule. The improved intermolecular interactions, Uinter, outweigh the conformational energy penalty, ΔEintra, to give a more stable lattice energy, Elatt = Uinter + ΔEintra. This thesis uses this lattice energy model hierarchically in a new Crystal Structure Prediction (CSP) algorithm, CrystalPredictor version 1.6, which varies the low-barrier torsion angles at the start of generating hypothetical crystal structures. The crystal structure of 1-benz

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28

Bradley, K. "Crystal structure prediction for complex modular materials." Thesis, University of Liverpool, 2017. http://livrepository.liverpool.ac.uk/3005093/.

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This thesis concerns work on the structure solution and prediction of novel inorganic compounds, with specific focus on compounds that show potential use in commercial applications. The ability to predict structures at the atomic and molecular scale is a challenge at the forefront of inorganic and materials chemistry. Complex functional transition metal oxides can generally be described in terms of modules containing elements in particular chemical environments. This observation has led to the development of the Extended Module Materials Assembly (EMMA) approach for the generation of plausible

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29

Lukashev, Pavel. "Crystal and Electronic Structure of Copper Sulfides." Case Western Reserve University School of Graduate Studies / OhioLINK, 2007. http://rave.ohiolink.edu/etdc/view?acc_num=case1164213394.

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30

Russell, Rupert J. M. "Crystal structure of Thermoplasma acidophilum citrate synthase." Thesis, University of Bath, 1994. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.384992.

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31

Neumann, M. A., Frank J. J. Leusen, and John Kendrick. "A major advance in crystal structure prediction." Wiley, 2008. http://hdl.handle.net/10454/4740.

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no<br>A crystal ball? A new method for crystal structure prediction combines a tailor-made force field with a density functional theory method incorporating a van der Waals correction for dispersive interactions. In a blind test, the method predicts the correct crystal structure for all four compounds, one of which is a cocrystal. The picture shows the predicted structure of one of the compounds in green and the experimental structure in blue.

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32

Pham, Cong Huy. "Molecular crystal structure prediction with evolutionary algorithm." Doctoral thesis, SISSA, 2015. http://hdl.handle.net/20.500.11767/4884.

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The layout of the thesis is as follow: In Chapter 1, we present the theoretical background of DFT, Projector-Augmented-Wave (PAW) and Gauge-Including Projector-Augmented-Wave (GIPAW) methods. In Chapter 2, we introduce the crystal structure prediction problem and present evolutionary algorithms as one solution to perform crystal structure search for molecular crystals. Chapter 3 and Chapter 4 are dedicated to the detailed results when using evolutionary algorithm in crystal structure search for the studies of glycine and cholesterol respectively

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33

Asmadi, Aldi, M. A. Neumann, John Kendrick, P. Girard, M.-A. Perrin, and Frank J. J. Leusen. "Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals." American Chemical Society, 2009. http://hdl.handle.net/10454/4727.

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no<br>In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to the

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34

Saito, Kaichi. "Real crystal structure related to superconductor properties of YBa₂Cu₃O₇₋{delta} single crystals /." Zürich, 1997. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=12105.

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35

Thompson, Hugh Patrick George. "Extending crystal structure prediction methods towards flexible molecules." Thesis, University of Cambridge, 2015. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.708949.

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36

Forsyth, G. A. "Molecular structure by diffraction methods." Thesis, University of Reading, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.384586.

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37

Nielsen, Tine Kragh. "Crystal structure of a human U5 snRNP specific binary complex and crystal structure of a histone deacetylase-like bacterial amidohydrolase." Doctoral thesis, [S.l.] : [s.n.], 2005. http://webdoc.sub.gwdg.de/diss/2005/nielsen.

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38

Hoang, Quyen Quoc Yang Daniel. "Crystal structure and hydroxyapatite binding of porcine osteocalcin /." *McMaster only, 2003.

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39

Fukami, Takaaki. "Crystal Structure of Chaperonin-60 from Paracoccus denitrificans." 京都大学 (Kyoto University), 2001. http://hdl.handle.net/2433/150394.

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40

Narine, Suresh S. "Structure and mechanical properities of fat crystal networks." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2000. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape2/PQDD_0023/NQ51043.pdf.

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41

Zuccola, Harmon Jay. "The crystal structure of monoferric human serum transferrin." Diss., Georgia Institute of Technology, 1992. http://hdl.handle.net/1853/26304.

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42

Cooper, Richard Ian. "A semi-expert system for crystal structure analysis." Thesis, University of Oxford, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.342216.

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43

Booyens, Sharon. "Structure and reactivity of iron single crystal surfaces." Thesis, Cardiff University, 2010. http://orca.cf.ac.uk/54195/.

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Measurements with a molecular beam reactor show that the initial sticking probability of C<sub>2</sub>H<sub>4</sub> on Fe(111) decreases with temperature from 0.35 at 373 K to 0.13 at 873 K. Steady state sticking commences above 573 K and only steady state sticking is observed above 723 K. Between 373 and 673 K the carbon deposits resulting from C<sub>2</sub>H<sub>4</sub> dosing decrease O<sub>2</sub> sticking compared to the clean surface, since the surface now accommodates both species. Above this temperature O<sub>2 </sub> sticking increase significantly compared to the clean surface as it

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44

Troughton, Michael John. "The structure and properties of liquid crystal polymers." Thesis, University of Leeds, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.383929.

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45

Prasetya, Fajar. "Crystal structure of Pseudomonas aeruginosa condensing enzyme PqsBC." Thesis, University of Nottingham, 2018. http://eprints.nottingham.ac.uk/55456/.

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Pseudomonas aeruginosa is an opportunistic bacterium that can infect immunocompromised people, and is especially prevalent in patients with cystic fibrosis. Treatment of P. aeruginosa is complicated due to resistance to many classes of antibiotics. This is partly due to biofilm formation, which is not simply a diffusion barrier, but also has a distinct mechanism for resisting the action of antibiotics. P. aeruginosa quinolone signal (PQS) has an important role in quorum sensing, which is involved in biofilm formation. PqsBC is a condensing enzyme in the biosynthesis of the PQS. The crystal str

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46

Fischer, Christopher Carl. "A machine learning approach to crystal structure prediction." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/42132.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2007.<br>Includes bibliographical references (p. 137-147).<br>This thesis develops a machine learning framework for predicting crystal structure and applies it to binary metallic alloys. As computational materials science turns a promising eye towards design, routine encounters with chemistries and compositions lacking experimental information will demand a practical solution to structure prediction. We review the ingredients needed to solve this problem and focus on structure search. This thesi

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47

Allan, David Robert. "Crystal-structure studies and techniques at high pressure." Thesis, University of Edinburgh, 1993. http://hdl.handle.net/1842/17021.

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This thesis is concerned with the application of high-pressure diffraction techniques - involving both x-rays and neutrons, single crystal and powder samples - to the study of crystal-structures at high pressure and to the development of such techniques for the determination of crystal-structures with greater accuracy and more reliability. The current state-of-the-art high-pressure diffraction techniques are reviewed and applied to the study of a number of interesting materials. The crystal structure of KTiOPO<SUB>4</SUB>(KTP) has been determined as a function of pressure as its phase transiti

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48

Chaka, Anne Marie. "Predicting the crystal structure of organic molecular materials." Case Western Reserve University School of Graduate Studies / OhioLINK, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=case1056642240.

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49

Kwofie, Samuel Kojo. "The crystal structure of a mutant nitrile hydratase." Master's thesis, University of Cape Town, 2006. http://hdl.handle.net/11427/4284.

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Includes bibliographical references.<br>Nitrile hydratases can be used as industrial biocatalysts. They catalyze the conversion of nitriles to their corresponding amides. These industrial biocatalysts have recently gained attention due to the economic production of industrial commodities such as acrylamide and nicotinamide (Thomas et at., 2002). Nitrile hydratases (NHases) are metalloenzymes made up of α and β subunits, and exist mostly as heterotetramers (αβ)₂. They are categorized into Co-containing and Fe-containing types depending on their co-factor requirements.

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50

Baca, Arthur Martin. "Crystal structure of dihydropteroate synthase from Mycobacterium tuberculosis /." Thesis, Connect to this title online; UW restricted, 2000. http://hdl.handle.net/1773/8079.

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