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Dissertations / Theses on the topic 'Density functional analysis'

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Published: 18 May 2024

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1

Wood, Christopher Alan. "Theoretical investigation of polar zinc oxide surface modification via phosphonic acid self-assembled monolayers." Thesis, Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/43584.

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The interface of a zinc-terminated polar zinc oxide surface (0002) with a series of chemisorbed fluorinated benzylphosphonic acids has been studied using density functional theory. The calculations indicate that there is a substantial change in the binding energies and work function modification depending on the binding motif. The results also indicate that there is a pronounced difference in the magnitude and trends of the factors determining the total change in work function. The oxygen core-level binding shifts have been calculated and compared to available experimental data.

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2

Diallo, Ibrahima Castillo. "Analysis of defects in GaN using Hybrid Density Functional Theory." VCU Scholars Compass, 2013. http://scholarscompass.vcu.edu/etd/3130.

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In this thesis, we first present a brief overview of various theoretical approaches used to examine the electronic structure of defects in GaN. Using the recently developed hybrid density functional theory (HSE06) along with the experimental measurements, we propose a new explanation of the nature of the yellow luminescence band in carbon-doped GaN. We conduct a systematic study of electronic and optical properties of defects (Carbon, Oxygen, Silicon related) that are candidates for the origin of yellow luminescence. We show that the CN-ON complex is significantly more likely to form compared

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3

Li, Ben. "Müller Density-Matrix-Functional Theory: Existence of Solutions and their Properties." Thesis, Uppsala universitet, Analys och tillämpad matematik, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-190518.

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4

Demir, Sumeyra Ummuhan. "Image Processing Algorithms for Diagnostic Analysis of Microcirculation." VCU Scholars Compass, 2010. http://scholarscompass.vcu.edu/etd/137.

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Microcirculation has become a key factor for the study and assessment of tissue perfusion and oxygenation. Detection and assessment of the microvasculature using videomicroscopy from the oral mucosa provides a metric on the density of blood vessels in each single frame. Information pertaining to the density of these microvessels within a field of view can be used to quantitatively monitor and assess the changes occurring in tissue oxygenation and perfusion over time. Automated analysis of this information can be used for real-time diagnostic and therapeutic planning of a number of clinical app

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5

Pokhrel, Keshav Prasad. "Statistical Analysis and Modeling of Brain Tumor Data: Histology and Regional Effects." Scholar Commons, 2013. http://scholarcommons.usf.edu/etd/4746.

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Comprehensive statistical models for non-normally distributed cancerous tumor sizes are of prime importance in epidemiological studies, whereas a long term forecasting models can facilitate in reducing complications and uncertainties of medical progress. The statistical forecasting models are critical for a better understanding of the disease and supply appropriate treatments. In addition such a model can be used for the allocations of budgets, planning, control and evaluations of ongoing efforts of prevention and early detection of the diseases. In the present study, we investigate the effect

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6

Hirayama, Hiroshi. "Purification and functional analysis of cholesterol transporter ABCG1 and ABCG4." Kyoto University, 2013. http://hdl.handle.net/2433/180522.

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Kyoto University (京都大学)<br>0048<br>新制・課程博士<br>博士(農学)<br>甲第17905号<br>農博第2028号<br>新制||農||1018(附属図書館)<br>学位論文||H25||N4801(農学部図書室)<br>30725<br>京都大学大学院農学研究科応用生命科学専攻<br>(主査)教授植田和光, 教授加納健司, 教授小川順<br>学位規則第4条第1項該当

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7

Brett, Constance M. "Investigation of the structure and bonding of metal complexes through the use of density functional theory." Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1118688725.

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Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from first page of PDF file. Document formatted into pages; contains xxxi, 309 p.; also includes graphics Includes bibliographical references. Available online via OhioLINK's ETD Center

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8

Stasko, Anna K. "Functional Gene Analysis of Resistance QTL towards Phytophthora sojae on SoybeanChromosome 19." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1524139406566913.

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9

Meng, Xiangxiang. "Spectral Bayesian Network and Spectral Connectivity Analysis for Functional Magnetic Resonance Imaging Studies." University of Cincinnati / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1320681959.

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10

Diggs, Herman Augustus. "EFFECTS OF ACUTE THC ADMINISTRATION ON EXTINCTION OF CONDITIONED FEAR RESPONSES IN HUMANS: A FUNCTIONAL ANALYSIS OF HIGH DENSITY EEG." OpenSIUC, 2014. https://opensiuc.lib.siu.edu/dissertations/947.

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High density electroencephalographic (EEG) measures were used to assess the effects of acute delta 9-tetrahyrdrocannabidol (THC) administration on extinction of conditioned fear responses. Fear conditioning was initiated using a differential classical conditioning paradigm that paired an aversive unconditioned stimulus (shock) with a signaling stimulus (CS+), whereas another stimulus served as a safety signal (CS-). Evoked potentials, induced event-related spectral perturbations (ERSP), and associated intertrial coherence (ITC) measures were used to quantify the acquisition and extinction of

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11

Ghosh, Aparna. "Fabrication and characterization of solid-state gas seasons." Thesis, University of North Bengal, 2020. http://ir.nbu.ac.in/handle/123456789/4338.

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12

GALASSO, SARA. "Generalization of the Eliashberg equations and Density Functional Theory applied to the analysis of the fundamental properties of iron-based superconductors." Doctoral thesis, Politecnico di Torino, 2015. http://hdl.handle.net/11583/2596360.

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Density Functional Theory (DFT) allows a fully ab-initio treatment of almost all the quantities that enter in the Eliashberg theory and in many other approaches used to study both the superconducting and the normal phase. A complete description from first principles of real materials is, al least in principle, possible. Here DFT and Eliashberg theory are applied to the study of some members of the new family of superconductors discovered in 2008, the iron-compounds. Superconductivity here is unconventional and unlikely mediated by phonons. When electronic mechanisms are involved and the prope

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13

Vastine, Benjamin Alan. "Understanding mechanisms for C-H bond activation." [College Station, Tex. : Texas A&M University, 2008. http://hdl.handle.net/1969.1/ETD-TAMU-2679.

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14

Yatsyshin, Petr. "Analysis of the phase behaviour of a nano-confined Lennard-Jones fluid using a pseudo-spectral approach to classical density-functional models." Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/24122.

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Wetting phenomena provide a vivid manifestation of attractive intermolecular forces, putting to a test our microscopic picture of matter. Classical Density Functional (DF) theory is based on first principles of statistical mechanics and provides a way to account for various microscopic effects determining the behaviour of confined fluids. In broad terms, the thesis consists of two parts, each expanding the existing body of knowledge in the respective field. In the first part a novel numerical methodology is developed, which allows one to solve any type of non-local integral or integral-differe

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15

O'Kennedy, Sean James. "A kinetic and thermodynamic study of procyanidin oligomer conformation by 1H NMR and DFT." Thesis, Stellenbosch : Stellenbosch University, 2015. http://hdl.handle.net/10019.1/98054.

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16

Schmidt, Jason M. "Adaptive Foraging in a Generalist Predator: Implications of Habitat Structure, Density, Prey Availability and Nutrients." Miami University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=miami1312815757.

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17

Andersson, Edvin. "Spectroelectrochemical analysis of the Li-ion battery solid electrolyte interphase using simulated Raman spectra." Thesis, Uppsala universitet, Fasta tillståndets fysik, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-413474.

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Lithium Ion Batteries (LIBs) are important in today's society, powering cars and mobile devices. LIBs consist of a negative anode commonly made of graphite, and a positive cathode commonly made from transition metal oxides. Between these electrodes are separators and organic solvent based electrolyte. Due to the high potential of LIBs the electrolyte is reduced at the anode. The electrolyte reduction results in the formation of a layer called the Solid Electrolyte Interphase (SEI), which prohibits the further breakdown of the electrolyte. Despite being researched for over50 years, the composit

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18

Nowroozi-Isfahani, Taraneh. "Theoretical study on the mechanism of removing nitrogen oxides using isocyanic acid." [Johnson City, Tenn. : East Tennessee State University], 2001. http://etd-submit.etsu.edu/etd/theses/available/etd-0528101-112444/unrestricted/nowroozi0621.pdf.

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19

Nyberg, Borrfors André. "Energy Decomposition Analysis of Neutral and Anionic Hydrogen Bonded Dimers Using a Point-Charge Approach." Thesis, KTH, Tillämpad fysikalisk kemi, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-288970.

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En stor samling dimolekylära vätebindningar med formen A – H … B, där AH är en alkyn, alkohol eller tiol och B = [Br–, Cl–, NH3, HCN] beräknas och utvärderas med Kohn-Sham täthetsfunktionalteori tillsammans med bassetet m062x/6-311+g(2df.2p). Dessa komplex utvärderas även med en punktladdningsmodell (som använder samma metod och basset), där atomerna i vätebindningsmottagaren B byts ut mot laddningar som passats för att återskapa laddningsfördelningen runt molekylen, med målet att separera och isolera de elektrostatiska och polariserande energikomponenterna från de totala interaktionsenergiern

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20

Lontsi, Fomena Mireille. "Etude théorique de la diffusion de l’oxygène dans des oxydes diélectriques." Thesis, Bordeaux 1, 2008. http://www.theses.fr/2008BOR13703/document.

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La miniaturisation des composants CMOS (Complementary Metal Oxide Semiconductor) impose l’emploi de matériaux diélectriques de permittivité élevée. LaAlO3 et SrTiO3 sont aujourd’hui parmi les meilleurs candidats ; toutefois, la diffusion de l’oxygène dans ces matériaux conduit à la dégradation des propriétés électriques et de l’interface avec le silicium. Ce travail théorique a pour but d’étudier les facteurs gouvernant, à l’échelle de la liaison chimique, la diffusion de l’ion oxygène. L’approche choisie repose sur la théorie de la fonctionnelle de la densité (DFT), couplée à des méthodes d’a

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21

Drain, John Frederick. "Development of magnetic bond-order potentials for Mn and Fe-Mn." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:68a01493-4a20-4d78-ad4a-6c3c2fe072d6.

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While group VII 4d Tc and 5d Re have hexagonally close-packed (hcp) ground states, 3d Mn adopts the complex chi-phase which exhibits non-collinear magnetism. Density functional theory (DFT) calculations have shown that without magnetism the chi-phase remains the ground state of Mn implying that magnetism is not the critical factor, as is commonly believed, in driving the anomalous stability of the chi-phase over hcp. Using a tight-binding (TB) model it is found that while harder potentials stabilise close-packed hcp, a softer potential stabilises the more open chi-phase. By analogy with the st

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22

Khosravi, nasab Monireh. "Computational modelling of zeolite N ion exchange properties." Thesis, Queensland University of Technology, 2020. https://eprints.qut.edu.au/200718/1/Monireh_Khosravi%20nasab_Thesis.pdf.

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Zeolites are porous alumino-silicate materials with properties that result in a wide range of industrial applications. Predictions of zeolite properties can enhance higher performance and economic value for many industries. In this research, the structure and ion exchange behaviour of synthetic zeolite N is modelled using computational chemistry techniques. Modelled outcomes are compared with experimental data that are also obtained on natural zeolites from two Australian deposits. This research shows that a precise understanding and prediction of zeolite chemical and physical properties can b

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23

Schory, David Henry. "Quantum Chemical Investigations of Nucleophilic Aromatic Substitution Reactions and Acid Dissociations of Aliphatic Carboxylic Acids." Wright State University / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=wright1253480264.

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24

Deng, Qingming. "Computational analysis of electronic properties and mechanism of formation of endohedral fullerenes and graphene with Fe atoms." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-203016.

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In this thesis, a series of computational studies based on density functional theory (DFT) and density functional tight-binding (DFTB) is presented to deeply understand experimental results on the synthesis of endohedral fullerenes and graphene/iron hybrids at atomic level. In the ﬁrst part, a simple and efficient model is proposed to evaluate the strain experienced by clusters encapsulated in endohedral metallofullerenes (EMFs). Calculations for the sole cluster, either in the neutral or the charged state, cannot be used for this goal. However, when the effect of the carbon cage is mimicked b

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25

Nguyen, Thi Ai Nhung, Thi Phuong Loan Huynh, and Van Tat Pham. "Quantum chemical investigation for structures and bonding analysis of molybdenum tetracarbonyl complexes with N-heterocyclic carbene and analogues: helpful information for plant biology research." Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-190465.

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Quantum chemical calculations at the gradient-corrected (BP86) density-functional calculations with various basis sets (SVP, TZVPP) have been carried out for Mo(CO)4 complexes of Nheterocyclic carbene and analogues-NHEMe (called tetrylenes) with E = C, Si, Ge, Sn, Pb. The equilibrium structures of complexes [Mo(CO)4-NHEMe] (Mo4-NHEMe) exhibit an interesting trend which the lightest adduct Mo4-NHCMe has a trigonal bipyramidal coordination mode where the ligand NHCMe occupies an equatorial position. In contrast, the heavier species from Mo4-NHSiMe to Mo4-NHPbMe possess a square pyramidal structu

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26

Rommel, Cédric. "Exploration de données pour l'optimisation de trajectoires aériennes." Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLX066/document.

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Cette thèse porte sur l'utilisation de données de vols pour l'optimisation de trajectoires de montée vis-à-vis de la consommation de carburant.Dans un premier temps nous nous sommes intéressé au problème d'identification de modèles de la dynamique de l'avion dans le but de les utiliser pour poser le problème d'optimisation de trajectoire à résoudre. Nous commençont par proposer une formulation statique du problème d'identification de la dynamique. Nous l'interpretons comme un problème de régression multi-tâche à structure latente, pour lequel nous proposons un modèle paramétrique. L'estimation

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27

Kohatsu, Higa Arturo, and Kazuhiro Yasuda. "Estimating multidimensional density functions using the Malliavin-Thalmaier formula." Pontificia Universidad Católica del Perú, 2014. http://repositorio.pucp.edu.pe/index/handle/123456789/96672.

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The Malliavin-Thalmaier formula was introduced for simulation of high dimensional probability density functions. But when this integration by parts formula is applied directly in computer simulations, we show that it is unstable. We propose an approximation to the Malliavin-Thalmaier formula. In this paper, we find the order of the bias and the variance of the approximation error. And we obtain an explicit Malliavin-Thalmaier formula for the calculation of Greeks in finance. The weights obtained are free from the curse of dimensionality.

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28

Magqi, Nceba. "Studies towards the development of novel multidentate ligands." Thesis, Rhodes University, 2007. http://eprints.ru.ac.za/867/.

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29

Nguyen, Thi Ai Nhung, Thi Phuong Loan Huynh, and Van Tat Pham. "Quantum chemical investigation for structures and bonding analysis of molybdenum tetracarbonyl complexes with N-heterocyclic carbene and analogues: helpful information for plant biology research: Research article." Technische Universität Dresden, 2014. https://tud.qucosa.de/id/qucosa%3A29085.

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Quantum chemical calculations at the gradient-corrected (BP86) density-functional calculations with various basis sets (SVP, TZVPP) have been carried out for Mo(CO)4 complexes of Nheterocyclic carbene and analogues-NHEMe (called tetrylenes) with E = C, Si, Ge, Sn, Pb. The equilibrium structures of complexes [Mo(CO)4-NHEMe] (Mo4-NHEMe) exhibit an interesting trend which the lightest adduct Mo4-NHCMe has a trigonal bipyramidal coordination mode where the ligand NHCMe occupies an equatorial position. In contrast, the heavier species from Mo4-NHSiMe to Mo4-NHPbMe possess a square pyramidal structu

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30

Paglia, Gianluca. "Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experiments." Thesis, Curtin University, 2004. http://hdl.handle.net/20.500.11937/2341.

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Aluminas have had some form of chemical and industrial use throughout history. For little over a century corundum (α-Al2O3) has been the most widely used and known of the aluminas. The emerging metastable aluminas, including the γ, δ, η, θ, κ, β, and χ polymorphs, have been growing in importance. In particular, γ-Al2O3 has received wide attention, with established use as a catalyst and catalyst support, and growing application in wear abrasives, structural composites, and as part of burner systems in miniature power supplies. It is also growing in importance as part of the feedstock for alumin

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31

Joshi, Niranjan Bhaskar. "Non-parametric probability density function estimation for medical images." Thesis, University of Oxford, 2008. http://ora.ox.ac.uk/objects/uuid:ebc6af07-770b-4fee-9dc9-5ebbe452a0c1.

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The estimation of probability density functions (PDF) of intensity values plays an important role in medical image analysis. Non-parametric PDF estimation methods have the advantage of generality in their application. The two most popular estimators in image analysis methods to perform the non-parametric PDF estimation task are the histogram and the kernel density estimator. But these popular estimators crucially need to be ‘tuned’ by setting a number of parameters and may be either computationally inefficient or need a large amount of training data. In this thesis, we critically analyse and f

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32

MAEDA, NANCY T. "Avaliação da neoformação óssea em tíbia de coelhos utilizando cúpula de hidroxiapatita associada a diferentes biomateriais." reponame:Repositório Institucional do IPEN, 2013. http://repositorio.ipen.br:8080/xmlui/handle/123456789/10542.

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Made available in DSpace on 2014-10-09T12:41:41Z (GMT). No. of bitstreams: 0<br>Made available in DSpace on 2014-10-09T14:07:15Z (GMT). No. of bitstreams: 0<br>Dissertação (Mestrado)<br>IPEN/D<br>Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP

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33

Crompton, P. R. "Lee-Yang zeros analysis of finite density lattice QCD." Thesis, University of Glasgow, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.368583.

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Paglia, Gianluca. "Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experiments." Curtin University of Technology, Department of Applied Physics & Department of Applied Chemistry, 2004. http://espace.library.curtin.edu.au:80/R/?func=dbin-jump-full&object_id=14992.

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Aluminas have had some form of chemical and industrial use throughout history. For little over a century corundum (α-Al2O3) has been the most widely used and known of the aluminas. The emerging metastable aluminas, including the γ, δ, η, θ, κ, β, and χ polymorphs, have been growing in importance. In particular, γ-Al2O3 has received wide attention, with established use as a catalyst and catalyst support, and growing application in wear abrasives, structural composites, and as part of burner systems in miniature power supplies. It is also growing in importance as part of the feedstock for alumin

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35

Peacock, Darren. "Parallelized multigrid applied to modeling molecular electronics." Thesis, McGill University, 2007. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=101160.

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This thesis begins with a review on the topic of molecular electronics. The purpose of this review is to motivate the need for good theory to understand and predict molecular electronics behaviour. At present the most promising theoretical formalism for dealing with this problem is a combination of density functional theory and nonequilibrium Green's functions (NEGF-DFT). This formalism is especially attractive because it is an ab-initio technique, meaning that it is completely from first principles and does not require any empirical parameters. An implementation of this formalism has been dev

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36

Choi, Sujung. "On two-sample data analysis by exponential model." Texas A&M University, 2005. http://hdl.handle.net/1969.1/2653.

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We discuss two-sample problems and the implementation of a new two-sample data analysis procedure. The proposed procedure is based on the concepts of mid-distribution, design of score functions, components, comparison distribution, comparison density and exponential model. Assume that we have a random sample X1, . . . ,Xm from a continuous distribution F(y) = P(Xi y), i = 1, . . . ,m and a random sample Y1, . . . ,Yn from a continuous distribution G(y) = P(Yi y), i = 1, . . . ,n. Also assume independence of the two samples. The two-sample problem tests homogeneity of two samples and formall

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Signorini, David F. "Practical aspects of kernel smoothing for binary regression and density estimation." Thesis, n.p, 1998. http://oro.open.ac.uk/19923/.

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Robbins, Andrew Campbell. "Pilot Variability During Pilot-Induced Oscillation." Thesis, Virginia Tech, 1999. http://hdl.handle.net/10919/33681.

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Pilot Induced Oscillations (PIO) are described as pilot-aircraft dynamic couplings which can lead to instability in an otherwise stable system. Previous and ongoing research has attempted to explain, predict, and avoid such oscillations. In contrast to other research, this effort backs away from pilot models and PIO avoidance and focuses on the characteristics of the pilot before, during, and after a PIO. Often, PIO''s can be explained by limit cycles occurring in a non-linear system where the non-linearities cause a sustained, constant amplitude oscillation. The primary instigators in such

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Gehrmann, Jan. "Transferable reduced TB models for elemental Si and N and binary Si-N systems." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:002b0c99-0e9d-4d8c-a0dc-ad07383f083f.

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Silicon nitride is a bulk and a coating material exhibiting excellent mechanical properties. The understanding of the complex processes at the nanometre scale gained through experimental research will be enhanced by the existence of a computationally efficient and accurate model that is able to describe the mechanical properties of silicon nitride. Such a model has yet to be proposed. In this thesis we present a transferable reduced tight-binding (TB) model for the silicon nitride system. More precisely, this model consists of a reduced TB model for elemental silicon, a reduced TB model for el

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40

Johnston, Karen Elizabeth. "A complementary study of perovskites : combining diffraction, solid-state NMR and first principles DFT calculations." Thesis, University of St Andrews, 2010. http://hdl.handle.net/10023/1837.

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Perovskites, ABX₃, and their associated solid-solutions are a particularly important and attractive area of research within materials chemistry. Owing to their structural and compositional flexibility and potential physical properties they are one of the largest classes of materials currently under investigation. This thesis is concerned with the synthesis and structural characterisation of several perovskite-based materials using a combined approach of high-resolution synchrotron X-ray and neutron powder diffraction (NPD), solid-state Nuclear Magnetic Resonance (NMR) and first-principles Dens

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41

Haug, Mark. "Nonparametric density estimation for univariate and bivariate distributions with applications in discriminant analysis for the bivariate case." Thesis, Kansas State University, 1986. http://hdl.handle.net/2097/9916.

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42

Orlando, A. M. "NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES." Doctoral thesis, Università degli Studi di Milano, 2016. http://hdl.handle.net/2434/374929.

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This Ph.D. thesis is focused on the application of quantum theory of atoms in molecules (QTAIM) based chemical descriptors to challenging chemical test-cases, as well as on the development of novel topological descriptors, like the Source Function for the spin density. The thesis is organized as follows: In chapter 1 the electron density (ED) of a very unusual structural feature in a synthetic beta–sultamic analogue (DTC), has been explored by both low-T single–crystal X–ray diffraction and quantum mechanical simulations to gain insights into the subtle interplay between structure, electron d

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43

Hasan, Abeer. "A Study of non-central Skew t Distributions and their Applications in Data Analysis and Change Point Detection." Bowling Green State University / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1371055538.

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44

Grierson, Greg Michael Jr. "Analysis of Amur honeysuckle Stem Density as a Function of Spatial Clustering, Horizontal Distance from Streams, Trails, and Elevation in Riparian Forests, Greene County, Ohio." Wright State University / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=wright1621942350540022.

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Abdulmalic, Mohammad A. "A Tailor-Made Approach for Thin Films and Monolayer Assemblies of bis(oxamato) and bis(oxamidato) Transition Metal Complexes." Doctoral thesis, Universitätsbibliothek Chemnitz, 2013. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-118769.

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The present work is dealing with the synthesis and characterization of mono- to trinuclear Cu(II)- and Ni(II)-containing bis(oxamato) and bis(oxamidato) complexes, respectively. It will be derived to which extent the spin density distribution of mononuclear complexes, determined by electron paramagnetic resonance studies experimentally and calculated by quantum mechanical calculations, can be regarded as a measure of the magnitude of magnetic superexchange interactions of corresponding trinuclear complexes. The usability of tailor-made trinuclear complexes for their deposition in form of thin

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Bates, Lakesha. "ANALYSIS OF TIME SYNCHRONIZATION ERRORS IN HIGH DATA RATE ULTRAWIDEBAN." Master's thesis, University of Central Florida, 2004. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/2582.

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Emerging Ultra Wideband (UWB) Orthogonal Frequency Division Multiplexing (OFDM) systems hold the promise of delivering wireless data at high speeds, exceeding hundreds of megabits per second over typical distances of 10 meters or less. The purpose of this Thesis is to estimate the timing accuracies required with such systems in order to achieve Bit Error Rates (BER) of the order of magnitude of 10-12 and thereby avoid overloading the correction of irreducible errors due to misaligned timing errors to a small absolute number of bits in error in real-time relative to a data rate of hundreds of m

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Ryle, Wesley Thomas. "Investigation of Fundamental Black Hole Properties of AGN through Optical Variability." Digital Archive @ GSU, 2008. http://digitalarchive.gsu.edu/phy_astr_diss/25.

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Active galactic nuclei (AGN) are known to vary in brightness in all regions of the electromagnetic spectrum and over a wide range of timescales. Many methods have been utilized to transform this observed variability into meaningful information about the central engines of AGN. One such technique, adapted from time series analysis of galactic x-ray binary systems, has been used to detect a characteristic break timescale in the power density spectra of x-ray variability in Seyfert galaxies. This timescale, thought to be related to instabilities in the accretion disk, appears to scale with bla

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Rosch, Jan, Thijs Heus, Marc Salzmann, Johannes Mülmenstädt, Linda Schlemmer, and Johannes Quaas. "Analysis of diagnostic climate model cloud parameterisations using large-eddy simulations." Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-202452.

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Current climate models often predict fractional cloud cover on the basis of a diagnostic probability density function (PDF) describing the subgrid-scale variability of the total water specific humidity, qt, favouring schemes with limited complexity. Standard shapes are uniform or triangular PDFs the width of which is assumed to scale with the gridbox mean qt or the grid-box mean saturation specific humidity, qs. In this study, the qt variability is analysed from large-eddy simulations for two stratocumulus, two shallow cumulus, and one deep convective cases. We find that in most cases, triangl

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Vo, Son [Verfasser], and Andreas [Akademischer Betreuer] Kronenburg. "DNS analysis of Large Eddy Simulation-Filtered Density Function (LES-FDF) modeling for gas phase combustion and nanoparticle flame synthesis / Son Vo ; Betreuer: Andreas Kronenburg." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2018. http://d-nb.info/1166655237/34.

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Houwaart, Torsten. "Cobalt porphyrins on coinage metal surfaces - adsorption and template properties." Thesis, Lyon, École normale supérieure, 2014. http://www.theses.fr/2014ENSL0927.

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Cette thèse est une étude théorique sur la interface de porphyrine de cobalt avec des surfaces métalliques avec le code VASP DFT. Le cadre DFT nécessaire a été introduit dans le chapitre 1. La structure de la jBardeen, une programme ecrit en Java, pour la simulation de la STM est expliqué dans le chapitre 2 et le code source est jointe en annexe. Une étude de l'adsorption de CoTPP sur les surfaces métalliques a été entrepris dans le chapitre 3. Différents paramètres de calcul ont été évalués: Le site d'adsorption et de la géométrie à la fois la molécule et la surface ont été étudiés par rappor

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