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Thèses sur le sujet « DFRT »

Auteur : Grafiati

Publié le 29 mars 2025

Mis à jour le 31 juillet 2025

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1

Valloire, Hugo. "Développements de modes avancés de microscopie à force piézoélectrique pour films minces piézoélectriques et ferroélectriques." Electronic Thesis or Diss., Université Grenoble Alpes, 2024. http://www.theses.fr/2024GRALY063.

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De nombreuses applications actuelles dans le secteur de la microélectronique reposent sur l’utilisation de matériaux piézoélectriques et ferroélectriques sous forme de films minces. Par exemple, des dispositifs MEMS incluant les capteurs, actionneurs et convertisseurs d'énergie tirent profit des propriétés piézoélectriques des matériaux. Par ailleurs, l'émergence de nombreux sujets de recherche a fait suite à la découverte du potentiel de certains de ces matériaux pour les dispositifs microélectroniques. C’est par exemple le cas de l'utilisation du HfO2 pour ses propriétés ferroélectriques dan

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2

Boonchun, Adisak. "First-Principles Calculation of Defect Energies in ZnO and Related Materials." Case Western Reserve University School of Graduate Studies / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=case1310056351.

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3

Ma, Weiliang. "Etude des propriétés électroniques, de transport et topologiques des composés du système n(PbTe)-m(Bi2Te3) par des méthodes de premier principe." Electronic Thesis or Diss., Aix-Marseille, 2021. http://www.theses.fr/2021AIXM0615.

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Du fait d’une faible conductivité thermique, les composés de la série homologue n(PbTe)-m(Bi2Te3) ont été reportés dans la littérature comme de bons thermoélectriques. Dans ces chalcogénures présentant une structure cristalline en couches, deux types d’empilement, nommés A et B, ont été mis en évidence pour le composé Pb2Bi2Te5. De façon à comprendre les différences existantes entre les propriétés de ces empilements, nous avons déterminé les propriétés électroniques et thermoélectriques du composé Pb2Bi2Te5 dans chacun des empilements en réalisant des calculs et analysé la densité électronique

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4

Kerber, Torsten. "Dispersionskorrekturen von DFT für Festkörperprobleme." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2012. http://dx.doi.org/10.18452/16634.

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In der vorliegenden Arbeit wird die Korrektur weitreichender Dispersionswechselwirkungen fuer Dichtefunktionaltheorie fuer Rechnungen unter Anwendung periodischer Randbedingungen erweitert. Am Beispiel des Graphit wird der Einfluss der Dispersionskorrektur auf Strukturparameter und Energien gezeigt. Die berechneten Werte fuer Schichtabstand und Wechselwirkungsenergie stimmen sehr gut mit experimentell bestimmten Daten ueberein. Anhand von Clusterstudien wird gezeigt, dass die Dispersionskorrektur nur sehr langsam mit der Systemgroesse konvergiert. Die genaue Beschreibung der Dispersionswechsel

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5

Miroshnichenko, O. (Olga). "Properties of binary oxides:a DFT study." Doctoral thesis, Oulun yliopisto, 2019. http://urn.fi/urn:isbn:9789526223018.

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Abstract Titanium dioxide nanoparticles are used in an enormous amount of applications. Their properties are different from bulk TiO₂ and are affected by adsorbates that are unavoidably present on the surface. In this thesis, the effect of OH and SO₄ groups (the adsorbants present on the surface during manufacturing) on the properties of anatase-structured TiO₂ nanoparticles is studied. It was found that the above mentioned groups change both the geometric and electronic structure of nanoparticles, resulting in changes in the photoabsorption spectrum. Bader charges are calculated using electro

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6

Ciro, Guido. "TD-DFT and TD-DFT/PCM approaches to molecular electronic excited states in gas phase and in solution." Doctoral thesis, Scuola Normale Superiore, 2011. http://hdl.handle.net/11384/85797.

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7

Lövgren, Robin. "Four-component DFT calculations of phosphorescence parameters." Thesis, Linköping University, Computational Physics, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19180.

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<p>Oscillator strengths and transition energies are calculated for several mono-substitutes of benzene and naphthalene molecules. The substituents investigated are chlorine, bromine and iodine. Calculations for these molecules are presented, at the Hartree-Fock and DFT level of theory. The functional used in DFT is CAM-B3LYP.</p>

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8

Rowson, Quinton Anthony. "Steady-state vibration of DFT locomotive cabs." Thesis, University of Canterbury. Mechanical Engineering, 2001. http://hdl.handle.net/10092/6624.

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Back injuries and other illnesses for Tranz Rails Locomotive Engineers, is claimed to be attributed to vibration of locomotive cabs. The purpose of this research was to conduct a study in order to determine the complex motion of a DFT locomotive cab and to objectively and quantifiably measure the vibration present in the locomotive. This thesis examines the ability of a six Degrees Of Freedom rigid body mathematical model of a DFT locomotive cab to determine the natural frequencies present. The goal was to use this model to provide information on different mount alternatives, in order to reduc

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9

Knottenbelt, Sushilla. "A DFT study of metal-metal bonding." Thesis, University of York, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.424531.

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10

Reinhold, Meike. "A DFT study of organometallic reaction mechanisms." Thesis, University of York, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.247161.

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11

Pittock, Chris. "Using linear-scaling DFT for biomolecular simulations." Thesis, University of Southampton, 2014. https://eprints.soton.ac.uk/362968/.

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In the drug discovery process, there are multiple factors that make a successful candidate other than whether it antagonises a chosen active site, or performs allosteric regulation. Each test candidate is profiled by its absorption into the bloodstream, distribution throughout the organism, its products of metabolism, method of excretion, and overall toxicity; summarised as ADMET. There are currently methods to calculate and predict such properties, but the majority of these involve rule-based, empirical approaches that run the risk of lacking accuracy as one's search of chemical space venture

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12

Buono, Carlo. "A DFT study of graphite supported catalysts." Thesis, Cardiff University, 2016. http://orca.cf.ac.uk/101043/.

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Gold catalysed hydrochlorination of acetylene is a convenient alternative to the use of toxic mercury derivatives in large scale production of vinyl chloride. The catalytic performance of supported gold nanoparticles is highly dependent on a series of factors. Amongst them the catalyst support plays a fundamental role. Acid wash of carbonaceous supports has proven to influence the catalytic performances of gold nanoparticles. Atomic force microscopy revealed that after acid treatments the morphology of the graphite support presents spherical features. X-ray photoemission spectra detected the p

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13

Panta, Uday. "Charge Separation in Nano-diamonds: DFT Study." Bowling Green State University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1594381914885325.

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14

RUSSO, ROSARIO. "HALOGEN BONDING: A DFT AND VB INVESTIGATION." Doctoral thesis, Università degli Studi di Milano, 2020. http://hdl.handle.net/2434/699819.

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During my Ph.D. I focused my attention on the study of properties of the halogen bonding from a computational point of view. Due to the growing attention towards this kind of interaction, it is important to have some computational and theoretical models able to explain and reproduce its features. Halogen bonding, indeed, has been demonstrated to be a powerful tool due to the large number of applications in different fields, ranging from biological macromolecules to supramolecular chemistry (such as assemblies with nonlinear optical properties), from nanomaterials and crystal engineering (like

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15

Fernandez, Nicolas. "Etude des interactions gaz - surface par DFT." Thesis, Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4715/document.

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Les travaux présentés dans cette thèse relèvent principalement de la réactivité des surfaces et des interactions gaz-surface. Les champs d'application de ce travail sont variés et s'inscrivent principalement dans le domaine de la fusion nucléaire et du projet ITER.Dans ce cadre, la modélisation à l'échelle atomique est un outil important pour comprendre et interpréter les résultats expérimentaux. Notre domaine de compétences est celui du calcul de structures électroniques et des propriétés chimiques. Ces calculs sont principalement conduits dans le cadre de la Théorie de la Fonctionnelle de la

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16

Fernandez, Nicolas. "Etude des interactions gaz - surface par DFT." Electronic Thesis or Diss., Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4715.

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Les travaux présentés dans cette thèse relèvent principalement de la réactivité des surfaces et des interactions gaz-surface. Les champs d'application de ce travail sont variés et s'inscrivent principalement dans le domaine de la fusion nucléaire et du projet ITER.Dans ce cadre, la modélisation à l'échelle atomique est un outil important pour comprendre et interpréter les résultats expérimentaux. Notre domaine de compétences est celui du calcul de structures électroniques et des propriétés chimiques. Ces calculs sont principalement conduits dans le cadre de la Théorie de la Fonctionnelle de la

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17

Arvidsson, Igor. "Theoretical Investigations of Boron Related Materials Using DFT." Doctoral thesis, Uppsala University, Department of Materials Chemistry, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7889.

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<p>In the history of Chemistry, materials chemists have developed their ideas mainly by doing experiments in laboratories. The underlying motivation for this laboratory work has generally been pure curiosity or the ambition to find a solution to a specific problem. Minor changes in the composition or structure of a material can cause major changes in its properties. The development of powerful computers has now opened up the possibility to calculate properties of new materials using quantum mechanical methods.</p><p>The Chemistry of different boron-related materials has been evaluated in this

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18

John, Richard. "Rationalising reactivity : a combined DFT and hyperpolarisation approach." Thesis, University of York, 2014. http://etheses.whiterose.ac.uk/15397/.

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The complexes Ru(CO)3(dpae) and Ru(CO)2(dpae)(PPh3) have been found experimentally to undergo various reactions with para-hydrogen and substrates. Reactions with para-hydrogen and diphenylacetylene led to the detection of hydrogenation products, confirming the complexes as hydrogenation catalysts. The catalytic behaviour was identified to be different to that of the equivalent phosphine containing complex. High level DFT investigations have revealed significant insight into the mechanism of reaction. The experimentally detected dihydride complex Ru(H)2(CO)(dpae) was calculated to be a viable r

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19

Ma, Shing Yuan. "Analog and mixed-signal DFT using wideband undersampling." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/mq30513.pdf.

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20

Muradagha, Rafea. "A modified DFT technique for linear phase measurement." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape8/PQDD_0005/MQ45336.pdf.

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21

Zepeda, Salvatierra Joaquin Alejandro. "Tanden filterbank DFT code for bursty erasure correction." Thesis, McGill University, 2006. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=99553.

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Discrete Fourier Transform (DFT) encoding over the real (or complex) field has been proposed as a means to reconstruct samples lost in multimedia transmissions over packet-based networks. A collection of simple sample reconstruction (and error detection) algorithms makes DFT codes an interesting candidate. A common problem with DFT code sample reconstruction algorithms is that the quantization associated with practical implementations results in reconstruction errors that are particularly large when lost samples occur in bursts (bursty erasures).<br>Following a survey of DFT decoding algorithm

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22

Vaezi, Mojtaba. "Distributed lossy source coding using BCH-DFT codes." Thesis, McGill University, 2014. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=123203.

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Distributed source coding, separate encoding (compression) and joint decoding of statistically dependent sources, arises in an increasing number of applications like sensor networks and multiview video coding. Many of those applications are highly interactive, requiring the development of low-delay, energy-limited communication and computing schemes. Currently, this compression is performed by using capacity-approaching binary channel codes. As a natural extension, distributed lossy source coding is realized by cascading a quantizer and Slepian-Wolf coding in the binary domain. Despite big str

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23

Ferreira, Paulo José Gonçalves. "Nanotubos de carbono: simulação computacional, DFT e DFTB." Universidade Federal de Juiz de Fora (UFJF), 2013. https://repositorio.ufjf.br/jspui/handle/ufjf/5456.

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Submitted by isabela.moljf@hotmail.com (isabela.moljf@hotmail.com) on 2017-07-05T13:01:29Z No. of bitstreams: 1 paulojosegonçalvesferreira.pdf: 1344805 bytes, checksum: bf15c648cdb5cd138b9eaa418ccae0df (MD5)<br>Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2017-08-08T15:36:44Z (GMT) No. of bitstreams: 1 paulojosegonçalvesferreira.pdf: 1344805 bytes, checksum: bf15c648cdb5cd138b9eaa418ccae0df (MD5)<br>Made available in DSpace on 2017-08-08T15:36:44Z (GMT). No. of bitstreams: 1 paulojosegonçalvesferreira.pdf: 1344805 bytes, checksum: bf15c648cdb5cd138b9eaa

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Sánchez, Pladevall Bruna. "Beyond conventional DFT catalysis: Mechanochemistry and solid reductants." Doctoral thesis, Universitat Rovira i Virgili, 2021. http://hdl.handle.net/10803/672947.

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La química computacional s'ha establert com una eina clau per entendre la reactivitat química y està dirigint la catàlisi cap a un disseny més racional. El desenvolupament constant i l'increment de la sofisticació en el camp experimental ha implicat diversos reptes pels químics computacionals, que busquen mètodes per lidiar amb aquesta classe de reaccions complexes. En aquest context, els sistemes situats a la frontera de la química homogènia i heterogènia estan guanyant importància, ja que permeten la combinació de les millors característiques de cada camp. Des d'un punt de vista teòric, les

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25

Liu, Xiao. "ATPG and DFT Algorithms for Delay Fault Testing." Diss., Virginia Tech, 2004. http://hdl.handle.net/10919/11213.

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With ever shrinking geometries, growing metal density and increasing clock rate on chips, delay testing is becoming a necessity in industry to maintain test quality for speed-related failures. The purpose of delay testing is to verify that the circuit operates correctly at the rated speed. However, functional tests for delay defects are usually unacceptable for large scale designs due to the prohibitive cost of functional test patterns and the difficulty in achieving very high fault coverage. Scan-based delay testing, which could ensure a high delay fault coverage at reasonable development cos

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26

Berghold, Gerd. "Towards very large scale DFT electronic structure calculations." [S.l. : s.n.], 2001. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB9519379.

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27

Dixit, M. "Ab-initio and DFT investigations of hydrogen storage." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2013. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/1928.

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28

Gracia, Budria José Manuel. "Dft Study of Titanium Cubane and Molybdenum Sulphide Compounds." Doctoral thesis, Universitat Rovira i Virgili, 2004. http://hdl.handle.net/10803/9082.

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La síntesis y el estudio de complejos polinucleares de metales de transición constituyen un área de gran interés en la Química Inorgánica. La presencia de varios centros metálicos en una misma molécula puede modificar la reactividad que cabría esperar en compuestos metálicos. Por otra parte, estos sistemas polinucleares sirven como modelos a escala molecular para el estudio de ciertos procesos catalíticos como los que tienen lugar sobre superficies metálicas u óxidos metálicos.<br/><br/>El estudio teórico de dos familias de compuestos metálicos bien diferenciadas constituye el núcleo de esta t

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29

Symeonidou, Evgenia. "Synthesis, characterization and DFT study of new azaborinine compounds." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2020. http://amslaurea.unibo.it/21700/.

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In the framework of this thesis, a wide-ranging study of azaborinine derivatives was conducted, with a particular interest towards 9,10-B,N-phenanthrenes, holding an isosteric B-N unit in the place of a C=C bond and incorporating a B-C chiral axis. For this purpose, a preliminary theoretical study for four compounds of this class was carried out: conformational analysis and rotational energy barriers, UV-Vis absorption and fluorescence emission as well as theoretical ECD spectra of the atropisomeric structures were calculated by means of DFT and TD-DFT. An experimental attempt to synthesize an

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30

Aguado, Ullate Sonia. "Modeling of homogeneous catalysis: from dft to qspr approaches." Doctoral thesis, Universitat Rovira i Virgili, 2012. http://hdl.handle.net/10803/79119.

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La catálisis es un campo de la ciencia que explora soluciones a los problemas ambientales como la contaminación, la eliminación de los residuos generados en el proceso de síntesis de materiales o la regeneración de los recursos naturales. En la presente Tesis, hemos reportado un estudio de cálculos DFT para la σ activación del enlace NH de amoníaco considerando las especies μ3-alquilidinos de titanio utilizando el complejo modelo [{Ti(η5-C5H5)(μ-O)}3(μ3-CH)]. Posteriormente, con el fin de analizar la hidroformilación asimétrica de estireno catalizada por complejos Rh-Binaphos, se han combinan

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31

Dwyer, Austin Dermot. "Weak interactions and excited states from Coulomb-attenuated DFT." Thesis, Durham University, 2011. http://etheses.dur.ac.uk/1404/.

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Density functional theory (DFT) is currently the most widely applied electronic structure theory in Chemistry. It is favoured for its computational efficiency, coupled with good accuracy. Although formally exact, approximations are required when practically applied. In the Kohn-Sham formalism, these approximations are contained within the exchange-correlation functional. Well established exchange-correlation functionals, such as the ubiquitous B3LYP, provide reasonable accuracy, but their continued use is increasingly based on the collective experience with the functional that has been accumul

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32

Howe, Peter. "Oâ‚‚ activation by transition metal complexes : a DFT study." Thesis, University of York, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.399584.

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33

Svensson, Pamela. "DFT investigations of the donor-acceptor couple CuPc/C60." Thesis, Uppsala universitet, Materialteori, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-297935.

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The donor-acceptor couple CuPc/C60 has been the subject of recent studies in organic solar cells due to its combined abilities in light absorption (CuPc) and charge transport (C60). By better understanding the electronic and geometric nature of the system it is possible to shed light on how the molecules act under different conditions. In this study the geometric properties for three different configurations have been studied by means of Density Functional Theory (DFT). By comparing the molecular structure of pristine CuPc with the structure of CuPc in the presence of C60, a slight elongation

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34

Špaček, Ondřej. "DFT výpočty grafenu s výhledem na uplatnění v biosenzorech." Master's thesis, Vysoké učení technické v Brně. Fakulta strojního inženýrství, 2021. http://www.nusl.cz/ntk/nusl-451222.

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This diploma thesis is focused on calculation of both structure and electronic properties of the graphene after the adsorption of atomic and molecular oxygen and urea using the Density Functional Theory (DFT). The influence of van der Waals interactions on the structure and adsorption energy is studied, as well as influence of the thermal corrections, the charge density spatial distribution and the electronic doping of graphene after the adsorption of the adsorbant on the graphene.

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Reschikoff, S. E. "Adaptive Algorithm for Interpretation of Low-frequency Noise DFT." Thesis, Sumy State University, 2015. http://essuir.sumdu.edu.ua/handle/123456789/41238.

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In the electronics low-frequency noise is often used for reliability estimation of semiconductor devices. Spectral power density of this noise proportional to 1/ f, where γ is the spectral exponent. In [1] shown, that for spectral analysis of non-white noise exists optimum resolution bandwidth. Total mean square error of the estimate is minimal when analysis filter bandwidth is optimum. In [1] it is shown that DFT could be represented as result of processing by filters with different bandwidths by means of frequency averaging.

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Hu, Tao. "Non-covalent functionalization of carbon nanostructures : a DFT study." Thesis, Toulouse, INSA, 2013. http://www.theses.fr/2013ISAT0011/document.

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Le dopage non covalent de nanostructures carbonées par transfert de charge depuis/vers des molécules donneuses ou acceptrices (EDA) ou bien par des molécules d’acide sulfurique H2SO4, est considéré comme potentiellement intéressant pour de nombreuses applications. Parmi celles-ci on peut citer: capteur chimique, transistor à effet de champ, et d’autre l'électronique. Cependant, d'un point de vue théorique, on en sait peu au sujet de ces processus de transfert de charge par électrons ou par trous.Dans un premier temps, nous nous sommes intéressés à l’interaction entre des molécules d’acide sulf

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Zurek, 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.

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Labat, Frédéric. "Modélisation DFT des composants élémentaires de cellules photovoltaïques hybrides." Paris 6, 2007. http://www.theses.fr/2007PA066344.

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L'objectif de ce travail consistait à caractériser l'interface entre semi-conducteur et colorant, siège d'un transfert électronique responsable de la conversion de la lumière en électricité dans les cellules photovoltaïques de dernière génération. Deux systèmes dont les propriétés diffèrent nettement d'un point de vue expérimental ont été envisagés~: N3/TiO2 et éosine-Y/ZnO. La caractérisation a été effectuée de façon progressive en étudiant chacun des éléments pris séparément puis, dans un deuxième temps, les systèmes en interaction ont été pris en compte. Les spectres UV-Visibles de divers c

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39

Chabbal, Sylvain. "Formalisme et implémentation des gradients analytiques pour les méthodes mixtes sr-DFT/Ir-WFT et leurs applications à quelques cas critiques de la DFT." Toulouse 3, 2010. http://thesesups.ups-tlse.fr/1073/.

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Cette thèse présente l'implémentation des gradients analytiques pour une méthode mixte courte-portée DFT/ longue-portée WFT. Ces gradients ont été développés et implémentés dans le programme de calcul de chimie théorique MOLPRO, puis appliqués à différents systèmes d'intérêts chimiques/biologiques : les polymères conjugués polyacétylène, polyméthinéimine, les composés des bases de données de complexes faiblement liés DI6/04, HB6/04, WI9/04, CT7/04 et NHTBH38/04 ainsi qu'au composé à valence mixte triarylamine<br>This thesis presents the implementation of the analytical gradients for a range-se

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40

Janson, Oleg. "DFT-based microscopic magnetic modeling for low-dimensional spin systems." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2012. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-91976.

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In the vast realm of inorganic materials, the Cu2+-containing cuprates form one of the richest classes. Due to the combined effect of crystal-field, covalency and strong correlations, all undoped cuprates are magnetic insulators with well-localized spins S=1/2, whereas the charge and orbital degrees of freedom are frozen out. The combination of the spin-only nature of their magnetism with the unique structural diversity renders cuprates as excellent model systems. The experimental studies, boosted by the discovery of high-temperature superconductivity in doped La2CuO4, revealed a fascinating v

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Karalti, Ozan. "Reactions of Hydroperoxyl Radical with Benzene Derivatives: A DFT Study." Columbus, Ohio : Ohio State University, 2008. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1204653142.

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Duplessis-Beaulieu, François. "Multicarrier transceivers using DFT filter banks with perfect reconstruction property." Thesis, McGill University, 2008. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=115865.

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In recent years, multicarrier modulation techniques have stirred great interest among engineers and researchers working in the field of telecommunications. Multicarrier systems are characterized by the fact that constellation symbols are modulated in parallel onto several distinct subcarriers. One specific form of multicarrier modulation, referred to as OFDM (orthogonal frequency division multiplexing), has been deployed in many applications, such as in wireless LAN (local area network) routers, in high-definition television tuners, and in DSL (digital subscriber line) modems. Multicarrier and

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Jeffery, Edward. "Hydrogenation of ketones over platinum group metals : a DFT study." Thesis, Cardiff University, 2007. http://orca.cf.ac.uk/54642/.

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The enantioselective hydrogenation of a-ketoesters over a platinum surface modified by cinchona alkaloids has been studied using accurate computational modelling. A series of small prototype compounds were used to interact with the metal surface, leading to the study of acetone adsorption on a platinum surface. It was found that the enol and enolate isomers of acetone may play a crucial role in the surface chemistry. The enol form of acetone was significantly more stable than the keto-form, and the enolate form was also more stable. Vibrational frequency analysis suggests that the enolate form

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Goel, Satyender. "DFT STUDY OF GEOMETRY AND ENERGETICS OF TRANSITION METAL SYSTEMS." Doctoral diss., University of Central Florida, 2010. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/2125.

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This dissertation focuses on computational study of the geometry and energetics small molecules and nanoclusters involving transition metals (TM). These clusters may be used for various industrial applications including catalysis and photonics. Specifically, in this work we have studied hydrides and carbides of 3d-transition metal systems (Sc through Cu), small nickel and gold clusters. Qualitatively correct description of the bond dissociation is ensured by allowing the spatial and spin symmetry to break. We have tested applicability of new exchange-correlation functional and alternative theo

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Gußmann, Florian Bernd [Verfasser]. "Classical DFT and liquid-liquid phase transitions / Florian Bernd Gußmann." Tübingen : Universitätsbibliothek Tübingen, 2020. http://d-nb.info/1223451100/34.

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Thetford, Adam. "DFT modelling of methane oxidation with H2O2 over heterogeneous catalysts." Thesis, Cardiff University, 2012. http://orca.cf.ac.uk/43111/.

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DFT methods were used to study the mechanism of methane oxidation using H2O2 over a TiO2 supported Au and Fe-ZSM-5 catalyst to produce CH3OH. DFT+U was employed to improve the model of the oxide surface, framework and framework metal centre in CHA and MFI structures. The catalysts were modelled in VASP. Au10 clusters were used to produce a preliminary mechanism, which was tested on the different design catalysts. The Au10 clusters were supported on TiO2 to model small clusters and extended Au, Pd and PdO surfaces were used to model larger clusters. The mechanism is tested on [Fe2O2]2+ which is

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Wang, Yulong. "A DFT study into the kinetic tissues in heterogeneous catalysis." Thesis, Queen's University Belfast, 2014. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.675437.

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In this thesis, the kinetic issues in heterogeneous catalysis was widely investigated and developed except chapter 3 as an independent project. The micro-kinetics simulation was employed to investigate the activity as well as the selectivity in heterogeneous catalysis. Then we noticed the adsorbate-adsorbate interaction which could impose significant effect on the kinetic behaviour and was focused to building a bridge to connect the adsorbate-adsorbate interaction with the catalytic activity. In this situation, we first brought out a new micro-kinetics model to include the adsorbateadsorbate i

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Gertzen, Jonathan. "MAX phases as an electrocatalyst support material: a DFT study." Master's thesis, Faculty of Engineering and the Built Environment, 2019. http://hdl.handle.net/11427/31459.

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The insatiable global demand for energy cannot be sustained by fossil fuels without irreparable damage to the environment. Various alternative energy sources are being investigated to provide renewable clean energy. One promising technology is the hydrogen fuel cell, which uses hydrogen and oxygen to produce electricity. However, the currently used catalyst support material, carbon black, corrodes in the low pH and oxidative environment. Therefore, new catalyst support materials are being sought. A new class of material, called MAX phases, shows potential because some possess a combination of

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Chibani, Siwar. "TD-DFT simulation of the properties of the excited states." Nantes, 2014. http://archive.bu.univ-nantes.fr/pollux/show.action?id=a06bd22a-c134-4a33-a4b5-8f2bb5dac6b6.

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Au cours de cette thèse, nous avons défini un protocole de calcul quantique permettant des simulations qualitativement et quantitativement précises des spectres d'absorptions et d'émission de colorants appartenant aux familles des aza-BODIPY, BODIPY, boranils et dioxaborines, Ce protocole utilise la TD-DFT pour déterminer avec efficacité les paramètres structuraux et vibrationnels des états fondamentaux et excités, et l'approche SOS-CIS(D) pour calculer précisément les énergies d'absorption et de fluorescence à l'aide de calcul verticaux. Cette approche "hybide" permet de traiter un grand nomb

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Arumugam, Krishnamoorthy. "Redox chemistry of actinyl complexes in solution : a DFT study." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/redox-chemistry-of-actinyl-complexes-in-solution-a-dft-study(ff09f316-847e-498e-a046-1db7bb4c6758).html.

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The chemistry of actinides in solution is a very important aspect of the nuclear fuel cycle, especially as the energy needs of the world continue to increase. However, the radio-active nature of the actinides makes experimentation very difficult and dedicated expensive instruments are required. In addition, the disposal of radio-active waste materials requires a proper understanding of their chemistry at a molecular level. To tackle the problem, and to underpin the experimental studies, in this thesis we have studied the redox chemistry and disproportionation mechanism of actinyl complexes in

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