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Thematische Bibliographien / Density functional analysis

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Dissertationen

Auswahl der wissenschaftlichen Literatur zum Thema „Density functional analysis“

Autor: Grafiati

Veröffentlicht am 18. Mai 2024

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Dissertationen zum Thema "Density functional analysis"

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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