Дисертації з теми "Functional molecules"
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Laming, Gregory John. "Density functional theory for molecules." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336907.
Повний текст джерелаJenny, Nicolas [Verfasser]. "Synthesis of New Functional Molecules for Molecular Electronics / Nicolas Jenny." München : Verlag Dr. Hut, 2012. http://d-nb.info/1026652278/34.
Повний текст джерелаOlaoye, Olufemi Opeyemi. "Density functional calculation of simple molecules." Thesis, Stellenbosch : Stellenbosch University, 2012. http://hdl.handle.net/10019.1/20345.
Повний текст джерелаAFRIKAANSE OPSOMMING: Berekeninge met Density Functional Theory (DFT) is ’n nuttige tegniek om die dinamika van molekules op potensiële energievlakke te verstaan. Beginnende met ’n prototipe molekuul formaldimien, wat die kern vorm van die groter fotochromiese molekuul dithizonatophenyl kwik (DPM), word die modellering van die molekuul meer ingewikkeld tot laasgenoemde bestudeer kan word asook sy fotochromiese afgeleides wat vervanging van elektronryk en elektronarm radikale by orto, meta en para posisies van die phenyl ringe insluit. DFT berekeninge word met spektra van Absorpsiespektroskopie met UV en sigbare lig asook tyd opgeloste spektra, verkry dmv femtosekondespektroskopie, vergelyk. In pol^ere aprotiese, pol^ere protiese en nie-pol^ere oplosmiddels, isomeriseer die molekuul om die C=N dubbelbinding. Daar kan tussen die twee isomere onderskei word deur dat die een in oplossing in sy grondtoestand blou en die ander een oranje voorkom. Die isomerisering is’n fotogeinduseerde proses. Die optimering van die molekul^ere struktuur, absorpsiespektra, oplosmiddel-afhanklikheid, en potensiële energievlak metings van die molekuul word bestudeer. Die sterk/swak wisselwerking wat in pol^ere protiese/aprotiese oplosmiddels verskyn word geopenbaar deur die hoe/lae absorpsie van die sekond^ere bande van die molekules. Daar is gevind dat die absorpsiespektra van DPM bathochromies in oplosmiddels met hoë diëlektriese konstantes is. Vir die potensiële energievlak berekeninge van die grondtoestand word rigiede en ontspanne metodes gebruik waar laasgenoemde met gebroke simmetrie berekeninge verkry word. Van alle metodes wat vir berekeninge gebruik was, gee die B3LYP/CEP-31G metode die beste benadering aan eksperimentele data. Alle berekeninge word gedoen met twee bekende sagteware pakkette; Amsterdam Density Functional (ADF) en Gaussian, wat op twee verskillende DFT metodes gebaseer is.
ENGLISH ABSTRACT: Density functional theory is a useful computational tool in the understanding of molecular dynamics on potential energy surfaces. Starting with a prototype molecule formaldimine, the photochromic molecule dithizonatophenylmercury II (DPM) and a set of its photochromic derivatives, (involving substitutions of electron donating and electron withdrawing substituents at ortho, meta and para positions of the dithizonato phenyl rings), are studied through density functional calculation in comparison with steady state absorption spectra obtained from UV-Visible and femto second spectroscopy experiments. In polar aprotic, polar protic and non-polar solvents these molecules isomerise around C=N double bond chromophore, from orange electronic ground states to blue electronic ground states upon photo-excitation. We investigate the structural optimisations, the absorption spectra, the solvent dependence and the potential energy surface (PES) of these molecules. The strong (weak) interactions exhibited by the polar protic (aprotic) solvents used are revealed through high (low) absorbance in the secondary bands of these molecules. The absorption spectra of DPM are found to be bathochromic in solvents with high dielectric constants. For the ground state PES calculation we make use of rigid and relaxed methods, and the latter is obtained through broken symmetry calculation. Of all the methods used in calculation, B3LYP/CEP-31G method gives the best approximation to the experimental data. All calculations are done using the two renown software, Amsterdam Density Functional (ADF) and Gaussian, availing their different density functional methods.
Pace, Giuseppina. "Self-assembly of functional molecules at surfaces." Université Louis Pasteur (Strasbourg) (1971-2008), 2007. https://publication-theses.unistra.fr/public/theses_doctorat/2007/PACE_Giuseppina_2007.pdf.
Повний текст джерелаThis work is aimed at establishing a correlation between molecule-substrate and molecule-molecule interactions in view of the future implementation of nano-electronic devices based on unctional molecules. In particular, we studied the self-assembly behaviour of organic thiols functionalized molecules holding potential to act as switches on solid substrates. We focused on the isomerization of azobenzene based Self-Assembled Monolayers (SAMs) on gold substrates. A fine tuning of interchain interactions within the SAM made it possible to obtain high yield of isomerization. We also devised a new method to isolate individual functional molecules in a host SAM. In the final chapter we present our studies on the self-assembly properties of grid-like supramolecular architectures. Sub-molecularly resolved Scanning Tunneling Microscopy studies offered direct insights into structural and dynamic properties of the monolayers
Pace, Giuseppina Samori Paolo. "Self-assembly of functional molecules at surfaces." Strasbourg : Université Louis Pasteur, 2008. http://eprints-scd-ulp.u-strasbg.fr:8080/885/01/PACE_Giuseppina_2007.pdf.
Повний текст джерелаOda, Katsunari. "Synthetic studies on silicon-containing functional molecules." 京都大学 (Kyoto University), 2007. http://hdl.handle.net/2433/136238.
Повний текст джерелаKatzer, Frank. "Molecular genetic and functional analyses of surface molecules of Theileria annulata sporozoites." Thesis, University of York, 1995. http://etheses.whiterose.ac.uk/9778/.
Повний текст джерелаSahai, Erik Anand. "Functional analysis of RhoA and its effector molecules." Thesis, University College London (University of London), 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.300839.
Повний текст джерелаCampitiello, Marilena <1983>. "Synthesis of Self-Assembling Molecules for Functional Materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2017. http://amsdottorato.unibo.it/8165/1/Marilena%20Campitiello_Tesi.pdf.
Повний текст джерелаGatchell, Michael. "Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters." Doctoral thesis, Stockholms universitet, Fysikum, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129523.
Повний текст джерелаAt the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 1: Submitted.
Ornatska, Maryna. "Shell design of functional hyperbranched molecules for surface assembly." [Ames, Iowa : Iowa State University], 2006.
Знайти повний текст джерелаMain, Alison. "Structural and functional studies of fibronectin type III molecules." Thesis, University of Oxford, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.359449.
Повний текст джерелаIngamells, Victoria Elizabeth. "Exchange-correlation potentials for molecules in density functional theory." Thesis, University of Cambridge, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.627101.
Повний текст джерелаVan, Poll Maaike Laetitia. "Functionalisation of PDMS via self-assembly of functional molecules." Thesis, University of Cambridge, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.611734.
Повний текст джерелаZurek, Eva D. "Density functional theory (DFT) studies of solids and molecules." [S.l. : s.n.], 2006. http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-27968.
Повний текст джерелаFurness, J. W. "Extending density-functional theory to molecules in magnetic fields." Thesis, University of Nottingham, 2017. http://eprints.nottingham.ac.uk/39336/.
Повний текст джерелаChai, Jeng-Da. "Orbital-free density functional theory of atoms, molecules, and solids." College Park, Md. : University of Maryland, 2005. http://hdl.handle.net/1903/3125.
Повний текст джерелаThesis research directed by: Chemical Physics. Title from t.p. of PDF. Includes bibliographical references. Published by UMI Dissertation Services, Ann Arbor, Mich. Also available in paper.
Guo, Yufei. "The local-density-functional theory : application to atoms and molecules." Thesis, McGill University, 1990. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=74535.
Повний текст джерелаIonization potentials and electron affinities of atoms, the stability of singly and doubly charged negative ions, and the electronegativities, and hardnesses of the fractional charged atoms with Z $<$ 37 are calculated by the SIC-GX-LSD theory with the GWB Fermi-hole parameters and electron-correlation correction.
The self-interaction correction (SIC) is introduced into the multiple-Scattering X$ alpha$ (MS-X$ alpha$) method and used to calculate some molecules and molecular anions. The results show that the ionization potentials from the negative of the one-electron eigenvalues are as good as those obtained in the transition state calculation and in very good agreement with experiment.
Khanzada, Umme Kulsum. "Functional studies of cell adhesion molecules, neuroplastins 65 and 55." Thesis, Royal Holloway, University of London, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.269631.
Повний текст джерелаGantenbein, Markus [Verfasser]. "Small Organic Molecules: Building Blocks of Functional Materials / Markus Gantenbein." München : Verlag Dr. Hut, 2015. http://d-nb.info/1074063554/34.
Повний текст джерелаCragg-Hine, Ian. "Early main group metal complexes of multi-functional organic molecules." Thesis, University of Cambridge, 1995. https://www.repository.cam.ac.uk/handle/1810/271932.
Повний текст джерелаTonogaki, Keisuke. "Synthesis of olefin-based functional organic molecules using organoboron platforms." 京都大学 (Kyoto University), 2006. http://hdl.handle.net/2433/144036.
Повний текст джерела0048
新制・課程博士
博士(工学)
甲第12352号
工博第2681号
新制||工||1379(附属図書館)
24188
UT51-2006-J344
京都大学大学院工学研究科合成・生物化学専攻
(主査)教授 吉田 潤一, 教授 村上 正浩, 教授 杉野目 道紀
学位規則第4条第1項該当
McQuaker, Stephen. "Functional molecules to test the free radical theory of ageing." Thesis, University of Glasgow, 2013. http://theses.gla.ac.uk/4211/.
Повний текст джерелаAmalraj, S. F. "Structure and properties of conducting polymers modified with functional molecules." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2008. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2628.
Повний текст джерелаCao, Jie. "Assessment of density functional methods for computing structures and energies of organic and bioorganic molecules." Thesis, University of St Andrews, 2011. http://hdl.handle.net/10023/2589.
Повний текст джерелаCarpenito, Carmine. "Expression and functional analysis of murine intercellular adhesion molecule 1 (ICAM-1)." Thesis, University of British Columbia, 1990. http://hdl.handle.net/2429/28939.
Повний текст джерелаMedicine, Faculty of
Medical Genetics, Department of
Graduate
Cotí, Karla Karina. "I. Hydrodynamics--focusing microreactor II. Mechanically interlocked molecules for functional materials /." Diss., Restricted to subscribing institutions, 2010. http://proquest.umi.com/pqdweb?did=2026899211&sid=1&Fmt=2&clientId=1564&RQT=309&VName=PQD.
Повний текст джерелаBronner, Christopher [Verfasser]. "Photoinduced and Thermal Reactions of Functional Molecules at Surfaces / Christopher Bronner." Berlin : Freie Universität Berlin, 2014. http://d-nb.info/1053653751/34.
Повний текст джерелаLi, Jing [Verfasser], and Thomas [Akademischer Betreuer] Drewello. "Modern Mass Spectrometry of Functional Molecules / Jing Li. Gutachter: Thomas Drewello." Erlangen : Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), 2013. http://d-nb.info/1054164355/34.
Повний текст джерелаCunningham, Beth. "Density functional studies of sulfur-nitrogen and period 2 fluoride molecules." Thesis, University of Hull, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.421982.
Повний текст джерелаBradbury, Peta. "Structural homology and functional similarity: Cas family proteins, NEDD9 and p130Cas are functionally distinct focal adhesion molecules." Thesis, The University of Sydney, 2016. http://hdl.handle.net/2123/15865.
Повний текст джерелаRaghoonanan, Venisha. "Molecular characterization and in vitro functional analysis of putative immunoprotective molecules in the soft tick, Ornithodoros savignyi." Diss., University of Pretoria, 2010. http://hdl.handle.net/2263/29182.
Повний текст джерелаDissertation (MSc)--University of Pretoria, 2010.
Biochemistry
unrestricted
Tekin, Emine Deniz. "Investigation Of Biologically Important Small Molecules: Quantum Chemical And Molecular Dynamics Calculations." Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.
Повний текст джерелаLim, I.-Im Stephanie. "Molecularly mediated assembly of nanoparticles towards functional nanostructures." Diss., Online access via UMI:, 2008.
Знайти повний текст джерелаStremlau, Stephan [Verfasser]. "High Resolution Vibrational Spectroscopy of Functional Organic Molecules at Surfaces / Stephan Stremlau." Berlin : Freie Universität Berlin, 2015. http://d-nb.info/1075493617/34.
Повний текст джерелаBhamrah, Harley Jasvir Kaur. "A UV assisted methodology for functional oxide film formation from small molecules." Thesis, Imperial College London, 2016. http://hdl.handle.net/10044/1/40387.
Повний текст джерелаOrtiz, Ruben Santamaria. "Density functional theory of kinetic and exchange energies of atoms and molecules." Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.276885.
Повний текст джерелаCandel, Busquets Inmaculada. "Functional silica materials for controlled release, sensing and elimination of target molecules." Doctoral thesis, Universitat Politècnica de València, 2014. http://hdl.handle.net/10251/39101.
Повний текст джерелаCandel Busquets, I. (2014). Functional silica materials for controlled release, sensing and elimination of target molecules [Tesis doctoral no publicada]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/39101
TESIS
Ho, Chian Sing. "Inquiry of Lipid Membranes Interacting with Functional Peptides and Polyphenol Drug Molecules." Scholar Commons, 2016. http://scholarcommons.usf.edu/etd/6255.
Повний текст джерелаWei, Daniel S. "Modeling of complex molecules adsorbed on copper surfaces." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/53084.
Повний текст джерелаLuukkonen, Sohvi. "Hydration of drug-like molecules with molecular density functional theory and the hybrid-4th-dimension Monte Carlo approach." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPASF030.
Повний текст джерелаThe development of a drug takes on average over 10 yr. for a cost of 1B dollars. To speed up the process, and reduce its cost, in-silico methods are used at the drug discovery stage. It consists of screening ~10⁵ drug-like molecules to propose few candidates to the pre-clinical stages. The main criterion is the affinity between the potential drug molecule and biological target. As the interaction happens the body, these affinities need to be predicted in water and the molecule needs to be water-soluble to access the receptor. Overall, solvation properties play an important role in drug design. Numerically, for a given force-field, solvation can be studied either with exact but time-consuming simulation methods, fast continuum models that lose the molecular nature of the solvent, or approximate liquid state theories that keep the solvent molecular information while speeding-up the computation. In this thesis, we focus on the prediction of the hydration free energies (HFE) of drug-like molecules with methods that are as fast and precise as possible, and we concentrate on two original approaches: Hybrid-4th-dimension Monte Carlo, a novel method that computes the HFEs according to the Jarzynski principle from short non-equilibrium simulations in which the solute is inserted or removed from the solvent with a time-depending coupling parameter. This approach is shown to predict the HFEs of drug-like molecules 4-6 times faster than the classical free energy perturbation approach. Molecular density functional theory, a liquid-state-theory approach that allows the study of the equilibrium solvation properties of any rigid solute. In its current level, the hyper netted-chain approximation coupled with a pressure correction, it is shown to predict the HFEs of drug-like molecules within 0.5 and 1.0 kcal/mol of simulations and experimental data, respectively, for an average computational speed-up 10³-10⁴ with respect to simulations. H4D-MC is considered here as a source of reference data for MDFT developments. MDFT is itself fast enough to be foreseen in a high-throughput screening pipeline
Mondal, Biswajit. "Novel pd-catalyzed carbon-carbon and carbon-heteroatom cross coupling reactions towards the synthesis of diverse functional molecules." Thesis, University of North Bengal, 2021. http://ir.nbu.ac.in/handle/123456789/4373.
Повний текст джерелаRolf, Bettina. "Functional analysis of the cell adhesion molecules L1, CHL1 and NCAM in vivo." [S.l. : s.n.], 2002. http://deposit.ddb.de/cgi-bin/dokserv?idn=965755711.
Повний текст джерелаAbdullah, Gadija. "Functional analysis of miRNA regulated genes in prostate cancer as potential diagnostic molecules." University of the Western Cape, 2016. http://hdl.handle.net/11394/5648.
Повний текст джерелаProstate Cancer is the leading cause of cancer-related death in males in the Western world. It is a common biological disease originating from the reproductive system of the male namely, the prostate gland, usually in older patients (over the age of 50) and with a family history of this disease. The disease shows clinical aggressiveness due to genetic alterations of gene expression in prostate epithelial cells. Prostate cancer is currently diagnosed by biopsy and prostate cancer screening via the Prostate-Specific Antigen (PSA) blood test. Early detection is critical and although PSA was discovered to aid in the diagnoses of this cancer at its early stages, it has a disadvantage due to its low specificity thus causing unnecessary biopsies of healthy individuals and overtreatment of patients. Although various studies and efforts have been made to identify the ideal biomarker for prostate cancer and many even being applied to clinical use, it is still challenging and has not replaced the best-known biomarker PSA. PSA test has minimal invasive characteristics, at relatively low cost together with high sensitivity but low specificity. Biomarker discovery is a challenging process and a good biomarker has to be sensitive, specific and its test highly standardized and reproducible as well as identify risk for or diagnose a disease, assess disease severity or progression, predict prognosis or guide treatment. Computational biology plays a significant role in the discovery of new biomarkers, the analyses of disease states and the validation of potential biomarkers. Bioinformatic approaches are effective for the detection of potential micro ribonucleic acid (miRNA) in cancer. Altered miRNA expression may serve as a biomarker for cancer diagnosis and treatment. Small non-protein coding RNA, miRNA are small regulatory RNA molecules that modulate the expression of their target genes. miRNAs influence numerous cancer-relevant processes such as proliferation, cell cycle control, apoptosis, differentiation, migration and metabolism. Discovery and existence of extracellular miRNAs that circulate in the blood of cancer patients has raised the possibility that miRNAs may serve as novel diagnostic markers. Since a single miRNA is said to be able to target several mRNAs, aberrant miRNA expression is capable of disrupting the expression of several mRNAs and proteins. Biomarker discovery for prostate cancer of mRNA and miRNA expression are strongly needed to enable more accurate detection of prostate cancer, improve prediction of tumour aggressiveness and facilitate diagnosis. The aim of this project was to focus on functional analyses of genes and their protein products regulated by previously identified miRNA in prostate cancer using bioinformatics as a tool. Most proteins function in collaboration with other proteins and therefore this study further aims to identify these protein-protein interactions and the biological relevance of these interactions as it relates to Prostate cancer. Various computational databases were used such as STRING, DAVID and GeneHub-GEPIS for functional analyses of these miRNA regulated genes. The main focus was on the 21 genes regulated by several miRNAs identified in a previous study. Results from this study identified six genes; ERP44, GP1BA, IFNG, SEPT2, TNFRSF13C and TNFSF4, as possible diagnostic biomarkers for prostate cancer. These results are promising, since the targeted biomarkers would be easily detectable in bodily fluids with the Gene Ontology (GO) analysis of these gene products showing enrichment for cell surface expression. The six genes identified in silico were associated to transcription factors (TFs) to confirm regulatory control of these TFs in cancer promoting processes and more specifically prostate cancer. The CREB, E2F, Nkx3-1 and p53 TFs were discovered to be linked to the genes IFNG, GP1BA, SEPT2 and TNFRSF13C respectively. The expression of these TFs show strong association with cancer and cancer related pathways specifically prostate cancer and thus demonstrates that these genes can be assessed as possible biomarkers for prostate cancer. The prognostic and predictive values of the candidate genes were evaluated to assess their relationship to prognosis of this disease by means of several in silico prognostic databases. The results revealed expression differences for the majority of the candidate genes were not significantly sufficient to be distinguished as strong prognostic biomarkers in several prostate cancer populations. Although one marker, GP1BA was supported as having prognostic value for prostate cancer based on it's statistical pvalue in one of the prostate cancer patient datasets used. Another candidate gene SEPT2 showed promise as it has some prognostic value in the early stages of the disease. Although the results yielded, based on the in silico analysis, were not the discovery of an ideal diagnostic marker based on the set criteria in this study, further analysis using a molecular approach qRT-PCR can be considered for a detailed followup study on selected candidate genes to evaluate their roles in disease initiation and progression of prostate cancer using cell lines as well as patient samples.
CSIR
Ge, Xin [Verfasser]. "Scanning tunneling microscopy and spectroscopy of functional molecules on metal surfaces / Xin Ge." Kiel : Universitätsbibliothek Kiel, 2008. http://d-nb.info/1019755075/34.
Повний текст джерелаGangopadhyay, Shruba. "Density Functional Theory Study of Molecules and Crystals Containing d and f Metals." Doctoral diss., University of Central Florida, 2011. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/4897.
Повний текст джерелаID: 029809473; System requirements: World Wide Web browser and PDF reader.; Mode of access: World Wide Web.; Thesis (Ph.D.)--University of Central Florida, 2011.; Includes bibliographical references (p. 117-128).
Ph.D.
Doctorate
Chemistry
Sciences
Iaboni, Andrea. "An evolutionary and functional analysis of the extended B7 family of costimulatory molecules." Thesis, University of Oxford, 2002. http://ora.ox.ac.uk/objects/uuid:e769d4ab-81c9-4f92-918f-8ddfb718b596.
Повний текст джерелаLynch, Mark Francis. "Chemical reactions of small molecules on metal surfaces : a density functional theory study." Thesis, Queen's University Belfast, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314017.
Повний текст джерелаArkell, Ruth Maree. "Functional analysis of transforming growth factor-beta related molecules during early mouse development." Thesis, Open University, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.309864.
Повний текст джерелаWang, Qiwei. "New functional molecules and polymers for organic light-emitting diodes and solar cells." HKBU Institutional Repository, 2010. http://repository.hkbu.edu.hk/etd_ra/1200.
Повний текст джерела