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Dissertations / Theses on the topic 'DFT and TD-DFT calculations'

Author: Grafiati
Published: 4 June 2021
Last updated: 26 July 2025

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1

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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2

Rezazgui, Olivier. "Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble." Thesis, Limoges, 2015. http://www.theses.fr/2015LIMO0132/document.

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Au cours de la dernière décennie, l’usage intensif des herbicides en agriculture a provoqué plusieurs crises sanitaires et environnementales. La recherche de nouveaux herbicides bio-inspirés est donc devenue une urgence, en particulier afin de réduire les risques de pollution. Les porphyrines, naturellement présentes dans les végétaux, sont des molécules photosensibles. En présence d’oxygène, leur photo-activation conduit à la production d’Espèces Réactives de l’Oxygène capables d’induire la mort cellulaire. Ce principe utilisé en thérapie photodynamique peut être transféré aux plantes, par ex
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3

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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4

Busato, Marta <1995&gt. "Exploratory DFT calculations on some H2Cn isomers for astrochemical applications." Master's Degree Thesis, Università Ca' Foscari Venezia, 2021. http://hdl.handle.net/10579/20116.

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Our knowledge of chemistry is limited by our narrow terrestrial perspective. Unexpected and unique types of chemistry take place in the universe and, aside from spectroscopy, computational quantum chemistry is essential to explain and understand their secrets. After the discovery of the radiotelescope, the interest in astrochemistry grew rapidly, and, to date, about 250 molecules have been discovered in the interstellar medium or the circumstellar shells. The identification of interstellar molecules is crucial to the assignment of the diffuse interstellar bands, “a set of ubiquitous absorption
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5

KRIK, Soufiane. "Low-operating temperature chemiresistive gas sensors: Fabrication and DFT calculations." Doctoral thesis, Università degli studi di Ferrara, 2021. http://hdl.handle.net/11392/2488099.

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Despite advantages highlighted by Metal OXides (MOX) based gas sensors, these devices still present drawbacks in their performances (e.g. selectivity, stability and high operating temperature), so further investigations are necessary. Researchers tried to address these problems in several ways, which includes new synthesis methods for innovative materials based on MOX, such as solid solutions, addition of catalysts and doping of MOX by using external atoms or oxygen vacancies. Concerning this last issue, literature presents a lack of studies on how the arrangement and number of oxygen vacancie
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6

Paschoal, Alexandre Rocha. "Conformational polymorphism of modafinil investigated using DFT calculations and vibrational spectroscopy." Universidade Federal do CearÃ, 2007. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=816.

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Polymorphism, defined as the ability of a molecule (or a set of molecules) to adopt several packing arrangements, became, in the last decades, a field of research on its own. Among other advantages of studying polymorphic systems, one can cite the study of the influence of molecular packing on solid-state properties, a better understanding of nucleation and crystal growth mechanisms. These advantages became relevant due to their impacts on the control of bioavailability and processes in pharmaceutical industry. In the present work we study the polymorphism of a pharmaceutical substance, the mo
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7

Árdal, Kristinn Björgvin. "Hybrid functional calculations of a Te antisite in bulk CdTe." Thesis, Uppsala universitet, Materialteori, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-202595.

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The detection of gamma-rays is an important issue in a cast array ofindustries. CdTe is a semiconductor used for gamma-ray detectors whichcan operate at high temperatures. Density functional theory calculationsof the electronic structure within the Perdew-Burke-Ernzerhof exchange-correlation functional underestimate the bandgap of CdTe: the calculatedbandgap within PBE is less than half the experimental value. The useof a hybrid functional approach to exchange and correlation describes thebandgap correctly. The goal of this project was to nd out if PBE calcu-lations give an adequate descriptio
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8

Campanera, Alsina Josep Maria. "Theoretical characterisation of metallofullerenes." Doctoral thesis, Universitat Rovira i Virgili, 2005. http://hdl.handle.net/10803/9071.

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INFORME FINAL<br/>"Alguns importants descobriments de la ciència són accidentals. Això fou, certament, el cas del ful·lerè C60. Quan ara fa quatre anys, l'any 2000, vaig iniciar el treball d'investigació sobre els metal·loful·lerens m'havien arribat veus de la importància mediàtica d'aquestes noves estructures però no de la intensa història del seu descobriment. Aquesta m'ha fascinat. Sobretot quan l'any 2003 vaig tenir la possibilitat de fer una estada al grup del professor Kroto de la universitat de Sussex (Gran Bretanya). Llavors els textos, sorprenents però inerts, que havia llegit sobre l
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9

Abella, Guzman Laura. "Computations on Fullerenes: Characterization, Reactivity and Growth." Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/460692.

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Aquesta Tesi titulada ‘Computations on Fullerenes: Characterization, Reactivity and Growth’ es focalitza amb els mecanismes de formació i caracterització de ful·lerens prèviament detectats als experiments. Són caixes tancades de carboni formades per hexàgons i dotze pentàgons. Hem col·laborat amb diferents grups experimentals, per tant, ens hem centrat en entendre i racionalitzar els seus experiments. Diferents models de formació de ful·lerens han estat proposats, però encara avui segueix sent un misteri. Els nostres estudis donen completament suport al mecanisme de creixement bottom-up propos
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10

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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11

Salmon, Carrie R. "Chlorophosphazenes: Formation, Propagation, and Quantum Mechanical Calculations." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1618769901438216.

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12

Day, Stephen Paul. "Approaches to ab-initio GIPAW-DFT calculations of NMR parameters in disordered materials." Thesis, University of Warwick, 2015. http://wrap.warwick.ac.uk/78781/.

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The use of ab initio Density Functional Theory (DFT) to calculate key Nuclear Magnetic Resonance (NMR) parameters has been shown to be very successful in a variety of cases. These calculations allow one to extract meaningful data from NMR measurements by providing a foundation for spectral peak assignment. However, first principle calculations for disordered systems, typically based on a single realisation of the disorder, are inadequate if the NMR parameters depend sensitively on the location of the disordered species. In this thesis, a number of different approaches for characterising disord
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13

Lafaye, Paul. "Développement d’outils de modélisation thermodynamique pour la prédiction de l’état métallurgique d’alliages à base zirconium." Thesis, Paris Est, 2017. http://www.theses.fr/2017PESC1125/document.

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Les alliages de zirconium sont utilisés comme matériaux de gainage des combustibles nucléaires dans les réacteurs à eau pressurisée. Ces gaines sont utilisées dans un milieu extrêmement radiatif et corrosif, elles peuvent dans certains cas être le siège de fortes variations de température et doivent répondre à des sollicitations mécaniques importantes, que ce soit en conditions de service ou accidentelles. Dans un tel contexte, il est intéressant de pouvoir prédire les transformations de phases ayant lieu au sein de la gaine en fonction des variations de température et de composition chimique,
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14

Elgammal, Karim. "Density Functional Theory Calculations of Graphene based Humidity and Carbon Dioxide Sensors." Licentiate thesis, KTH, Materialfysik, MF, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-180761.

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Graphene has many interesting physical properties which makes it useful for plenty of applications. In this work we investigate the possibility of using graphene as a carbon dioxide and humidity sensor. Carbon dioxide and water adsorbates are modeled on top of the surface of a graphene sheet, which themselves lie on one of two types of silica substrates or sapphire substrate. We evaluate the changes in the electronic and structural properties of the graphene sheet in the presence of the described adsorbates as well as the accompanying substrate. We perform the study using ab-initio calculation
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15

Takahashi, Akira. "Construction of interatomic potentials using large sets of DFT calculations and linear regression method." 京都大学 (Kyoto University), 2017. http://hdl.handle.net/2433/225594.

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16

Lima, Francisco das Chagas Alves. "Estudo teórico de propriedades químicas de sistemas hetero-macrocíclos que complexam metais de transição divalentes da primeira e segunda filas." Universidade de São Paulo, 2008. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-23062008-155103/.

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Um estudo teórico detalhado das estruturas e energias do ligante 1, 7, 11, 17-tetraoxa-2, 6, 12, 16-trazaocicloocsano ([20]aneN4O4) coordenado com íons metálicos de transição Fe2+, Co2+, Ni2+, Ru2+, Rh2+ e Pd2+ foi realizado em nível de teoria B3LYP/Lanl2DZ. As geometrias dos complexos foram totalmente otimizados em simetria Cs com os íons metálicos coordenados com quatro átomos de nitrogênio (complexos 1a e 1aq) ou quatro átomos de oxigênios (complexos 1b e 1bq) e duas moléculas de água. Os arranjos octaédricos (1a e 1b) e quadrado-planares (1aq e 1bq) foram consideremos neste trabalho. A est
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17

Villagran, Martinez Dino. "Electronic structure of dimetal bonded systems: ditungsten, dimolybdenum and diruthenium systems." Texas A&M University, 2005. http://hdl.handle.net/1969.1/4722.

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This dissertation investigates three topics in the field of multiple-bonded metal chemistry. The first topic concerns the synthetic and theoretical considerations of ditungsten formamidinates and guanidinates compounds. This work presents an enhanced synthetic path to the W2(hpp)4 molecule (Hhpp = 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine). The reflux of W(CO)6 with Hhpp in o-dichlorobenzene at 200 oC produces W2(hpp)4Cl2 in a one-pot reaction in 92% yield. This compound is stable and easily stored for further use, and it can be efficiently reduced in a one-step reaction to the most e
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18

Reid, Jolene Patricia. "Development and application of computational methods for the prediction of chiral phosphoric acid catalyst performance." Thesis, University of Cambridge, 2017. https://www.repository.cam.ac.uk/handle/1810/269024.

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Chiral phosphoric acids are bifunctional catalysts that have the ability to activate electrophiles and nucleophiles through hydrogen bonding, and they have been successful in catalysing highly enantioselective additions of a wide range of nucleophiles to imines. In most literature reports it is not frequently revealed how these catalysts impart enantioselectivity. Thus, the vast majority of time required for reaction development is expended on the optimisation of the catalyst features. The research described here explores the ability of relating computational derived catalyst parameters to ena
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19

Novoa, Serrano Néstor-Alonso. "Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2)." Thesis, Rennes 1, 2015. http://www.theses.fr/2015REN1S018/document.

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Les précurseurs de ligands base de Schiff électro-donneurs et électro-accepteurs R-ONOH₂ sont préparés par réaction de monocondensation entre les β-dicétones appropriées et respectivement le 1,2- et le 1,2-4-nitro-aminophénol. Ils existent exclusivement sous leurs formes tautomériques céto-énamine en solution et à l'état solide. Dans les complexes correspondants de NiII et de CuII, le métal adopte une géométrie plan carré et est coordiné par les atomes d'azote et d'oxygène du ligand dianionique tridentate et par l'azote du coligand pyridine. L'hyperpolarisabilité quadratique, déterminée par la
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20

Scafuri, Nicola. "Ligand electronic influence in Pd-catalysed C-C coupling processes." Thesis, Montpellier, Ecole nationale supérieure de chimie, 2016. http://www.theses.fr/2016ENCM0012/document.

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L'objectif principal de cette thèse est de parvenir, au moyen des méthodes de la chimie computationelle, à une meilleure compréhension des processus de couplages catalysés par le palladium. Une attention toute particulière a été apportée à l'étude de l'influence électronique des ligands du palladium (phosphine ou carbène N-hétérocyclique) sur les profils énergétiques des trois principales transformations: addition oxydante, transmetallation et élimination réductrice. Pour quantifier cette influence électronique, deux méthodes d'analyse différentes ont été utilisées : NBO et NOCV. La méthode NB
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21

Andreu, Nathalie. "Réactivité de surface d’oxydes lamellaires, matériaux d’électrode positive dans des accumulateurs au lithium – approches expérimentale et théorique." Thesis, Pau, 2012. http://www.theses.fr/2012PAUU3044/document.

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L'objectif de ce travail est de contribuer, par le biais d'approches expérimentales (XPS/chimisorption de sondes gazeuses) et théoriques (approches type DFT), à une meilleure compréhension fondamentale de la réactivité de surface de matériaux d'électrode positive et plus spécifiquement d'oxydes lamellaires lithiés LiMO2. La réactivité de surface du matériau LiCoO2 et l’influence d’une substitution de l’atome de cobalt par l’atome d’aluminium a été étudiée pour avancer dans la compréhension de l’effet bénéfique des « coatings » à base d’alumine. L’étude expérimentale a été centrée sur l’adsorpt
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22

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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23

Rudolph, Wolfram W., Dieter Fischer, and Gert Irmer. "jz Vibrational spectroscopic studies and DFT calculations on NaCH₃CO₂(aq) and CH₃COOH(aq)." Royal Society of Chemistry, 2014. https://tud.qucosa.de/id/qucosa%3A36074.

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Aqueous solutions of sodium acetate, NaCH₃CO₂, and acetic acid, CH₃COOH, were studied using Raman and infrared spectroscopy. The spectra were recorded over a large concentration range, in the terahertz region and up to 4000 cmˉ¹. In the isotropic Raman spectrum in R-format, a polarized band at 189 cmˉ¹ was assigned to the υ₁Na–O stretch of the hydrated Na⁺-ion and a shoulder at 245 cmˉ¹ to the restricted translation band, υsO–H⋯O* of the hydrated acetate ion, CH₃CO₂ˉ(aq). The CH₃CO₂ˉ(aq) and the hydrated acetic acid, CH₃COOH(aq), possess pseudo Cs symmetry. Geometrical parameters for the speci
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24

XUE, YUAN. "Quantum Mechanical Calculations on Ring-opening Reactions of Hexachlorophosphazenes." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1627595429444473.

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25

Li, Sa. "Materials Design from ab initio Calculations." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4274.

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26

Wazzan, Nuha. "Cis-trans isomerisation of azobenzenes studied by NMR spectroscopy with in situ laser irradiation and DFT calculations." Thesis, University of Edinburgh, 2009. http://hdl.handle.net/1842/4115.

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NMR spectroscopy with in situ laser irradiation has been used to investigate the photo- and thermal isomerisation of eight azobenzene derivatives; diphenyldiazene (azobenzene), p-phenylazoaniline (p-aminoazobenzene), 4-(dimethylamino)azobenzene (Methyl Yellow), 4-dimethylamino-2-methylazobenzene (o-Methyl-Methyl Yellow), p-nitroazobenzene, 4-nitro-4’-dimethylaminoazobeneze (Dimethyl-nitroazobenzene), 4-(4-nitrophenylazo)aniline (Disperse Orange 3) and N-ethyl-N-(2-hydroxyethyl)-4-(4-nitrophenylazo) (Disperse Red 1). The rate constants and activation parameters of the thermal cis-to-trans isome
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27

Petersen, Philippe Alexandre Divina. "Simulações computacionais da interação de kinases e ligantes derivados de oxindol." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-22012019-234658/.

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Os estudos de modelagem molecular das interações entre ligantes baseado em oxindóis (isaepy, isapn, [Cu(isapn)]², isaenim e o SU9516) e as proteínas kinases dependentes de ciclina (CDK1 e CDK2) são apresentados neste trabalho. Uma inibição na atividade da CDK1 e CDK2, que catalisam a fosforilação de grupos específicos em proteínas, tem implicações na indução da apoptose celular. O objetivo é tentar determinar qual destes ligantes potencializa a inibição da síntese de ATP (adenosina trifosfato) em ADP (adenosina difosfato) no sítio ativo da CDK1 e CDK2 para, desta forma, induzir a apoptose de c
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28

Fernández, Alvarez Víctor Miguel. "A computational approach to the mechanism of light-driven reactions in solution." Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/402464.

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Aquesta tesi doctoral descriu l'aplicació, d'una combinació de mètodes DFT (Teoria del Funcional de la Densitat) i models cinètics, per elucidar el mecanisme de reaccions en solució iniciades per llum. Aquesta estratègia és usada per estudiar dos tipus de reaccions d'interès comercial. A la primera part, s'analitza el mecanisme de transformacions químiques activades directament per llum. En canvi, la segona part abasta reaccions en què l'activació lumínica passa a través d'un foto-catalitzador. En tots dos casos, els resultats i les propietats experimentals, com ara la selectivitat o el rendim
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29

Mrad, Khouloud. "Élaboration de nano-fils 1D ferromagnétiques de cobalt à travers le procédé polyol et étude théorique du pouvoir réducteur de BEG (1,2-butanediol)." Thesis, Paris 13, 2019. http://www.theses.fr/2019PA131020.

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La synthèse des nanomatériaux à base des métaux de transition comme le cobalt attire l’intérêt de la recherche appliquée de manière croissante dans les dernières années d’une part pour les propriétés magnétiques intrinsèques du cobalt (forte aimantation rémanente, constante d’anisotropie magnéto-cristalline et température de curie élevée) et d’autres part pour les nouvelles propriétés présentées par la réduction de taille et la morphologie des nanoobjets. Les méthodes d’élaboration par chimie douce, comme le procédé polyol, permettent de bien contrôler la morphologie et la microstructure des n
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Behera, Swayamprabha. "CLUSTERS BRIDGING DISCIPLINES." VCU Scholars Compass, 2014. http://scholarscompass.vcu.edu/etd/3571.

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Clusters constitute an intermediate state of matter between molecules and solids whose properties are size dependent and can be tailored. In recent years, cluster science has become one of the most exciting areas of research since their study can not only bridge our understanding between atoms and their bulk but also between various disciplines. In addition, clusters can serve as a source of new materials with uncommon properties. This dissertation deals with an in-depth study of clusters as a bridge across physics, chemistry, and materials science and provides a fundamental understanding of t
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South, Christopher James. "Quantum Chemistry Calculations of Energetic and Spectroscopic Properties of p- and f-Block Molecules." Thesis, University of North Texas, 2016. https://digital.library.unt.edu/ark:/67531/metadc862830/.

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Quantum chemical methods have been used to model a variety of p- and f-block chemical species to gain insight about their energetic and spectroscopic properties. As well, the studies have provided understanding about the utility of the quantum mechanical approaches employed for the third-row and lanthanide species. The multireference ab initio correlation consistent Composite Approach (MR-ccCA) was utilized to predict dissociation energies for main group third-row molecular species, achieving energies within 1 kcal mol-1 on average from those of experiment and providing the first demonstrati
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32

Jirlén, Johan, and Emil Kauppi. "Carbon Nanotube Raman Spectra Calculations using Density Functional Theory." Thesis, Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-62169.

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Utilizing density functional theory (DFT) the Vienna Ab initio Simulation Package (VASP) was used to calculate the Raman spectra for five single-walled carbon nanotubes (SWCNTs) with chiralities (4,4), (6,6), (8,0), (12,0) and (7,1). The radial breathing mode (RBM), when compared with experimental frequencies, shows good correlation. When compared to RBM:s calculated with tight binding the frequencies calculated with DFT displayed higher accuracy. The precision of G-band frequencies were inconclusive due to lack of experimental data. The frequencies did not agree well with the results from tig
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33

Li, Yanhong. "A study of the incorporation of antischistosomiasis drugs into polyheterocycles and DFT calculations on polymer precursors." Thesis, University of Portsmouth, 2010. https://researchportal.port.ac.uk/portal/en/theses/a-study-of-the-incorporation-of-antischistosomiasis-drugs-into-polyheterocycles-and-dft-calculations-on-polymer-precursors(a7ce3a68-5ac7-47cf-8552-cb4c278e38a6).html.

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There is great interest beginning to be shown in conducting polymers, such as polypyrrole (PPy), for use in the area of drug delivery systems. The main aim of the project was to produce PPy containing antischistosomal compounds and to study their release under electrochemical control. Schistosomiasis is the second most prevalent typical disease in the world, affecting millions of people, the majority of whom are young children. Once affected, parasites live inside the body, causing several terrible symptomatic diseases, such as hepatic fibrosis, ascites and granuloma formation. Antischistosoma
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Soleilhavoup, Anne. "Structural studies on functional materials using solid-state NMR, powder X-ray diffraction and DFT calculations." Thesis, Durham University, 2009. http://etheses.dur.ac.uk/8/.

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Analytical and theoretical techniques were used in this work for structural studies of framework materials. One and two dimensional 31P and 17O solid state NMR experiments highlight subtle thermally induced structural changes in (MoO2)2P2O7 pyrophosphate, tungsten trioxide WO3 and negative thermal expansion ZrW2O8. DFT methods using CASTEP software to calculate 31P and 17O NMR parameters are performed on these structures and discussed in comparison to experimental results, published structures and thermal mechanisms.
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35

Wiebeler, Hendrik [Verfasser]. "A Linear Scaling DFT-Method and High-Throughput Calculations for p-Type Transparent Semiconductors / Hendrik Wiebeler." Paderborn : Universitätsbibliothek, 2020. http://d-nb.info/1210026422/34.

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Szücs, Rózsa. "Phosphorus modified PAHs : tunable π-systems for optoelectronic applications". Thesis, Rennes 1, 2017. http://www.theses.fr/2017REN1S022/document.

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Les Hydrocarbures Polycycliques Aromatiques (abréviés PAHs en anglais) sont des synthons importants du point de vue expérimental et théorique en raison de leurs potentielles applications dans des dispositifs optoélectroniques tels que les diodes électroluminescentes organiques, les cellules solaires ou les transistors à effet de champs. Les propriétés des PAHs peuvent être modifiées par l'insertion d'hétéroatomes dans le squelette carboné sp2. Cependant, les exemples de PAHs modifiés par un atome de P sont très rares. Nous avons démontré expérimentalement et théoriquement que l'insertion d'un
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Doungmene, Floriant. "Molécules et matériaux à base de polyoxométallates pour l’énergie et l’environnement." Thesis, Paris 11, 2014. http://www.theses.fr/2014PA112173/document.

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Le présent travail de thèse porte sur la synthèse et la caractérisation de nouvelles molécules et matériaux à base de polyoxométallates (POMs) pour des applications dans les domaines de l’énergie et l’environnement. Dans le domaine de l’environnement, notre choix s’est porté sur la transformation électro-catalytique et photo-catalytique des espèces polluantes comme les oxydes d’azote et les colorants azoïques toxiques comme l’Acide Orange 7. Pour ce qui concerne le domaine de l’énergie, nous nous sommes focalisés sur des systèmes électro- catalytiques pour la production de l’hydrogène (combust
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38

Fergusson, Alexander Ian. "Identifying CO₂ dissociation pathways on stepped and kinked copper surfaces using first principles calculations." Thesis, Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/43652.

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Three Miller index surfaces of copper, Cu(111), Cu(211), and Cu(643) were evaluated for spontaneous carbon dioxide dissociation. DFT (Density Functional Theory) was used to characterize the initial and final adsorption states and Climbing Image Nudged Elastic Band (cNEB) calculations were used to identify the dissociation transition sites. A simple kinetic model was formulated and used to quantitatively compare the three surfaces and determine which facilitated CO₂ dissociation most readily.
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39

Ma, Lifu. "Ultraviolet photofragmentation spectroscopy of metal dication sandwich complexes in the gas phase combined with DFT/TDDFT calculations." Thesis, University of Nottingham, 2013. http://eprints.nottingham.ac.uk/13578/.

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Metal dication-ligand sandwich complexes have attracted intense attention recently for their widely use in catalysis, biochemistry and material science. The experimental techniques developed by our group have allowed forming, confining, cooling and investigating a wide range of metal dication complexes in the gas phase. In this thesis, the ultraviolet photofragmentation studies of Pb(II), Cu(II) and Ca(II) sandwich complexes with aromatic ligands are performed using a hybrid quadrupole ion trap instrument, followed by DFT/TDDFT calculations. The experimental results indicate that the complexes
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40

Federico, Mazza. "First Principle Calculations & Inelastic Neutron Scattering on the Single-Crystalline Superconductor LaPt2Si2." Thesis, KTH, Materialvetenskap, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-278071.

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This work presents a comprehensive study on single crystalline LaPt2Si2, in which superconductivity and a charge density wave (CDW) coexist. The usage of density functional theory (DFT) modeling and Inelastic Neutron Scattering has been the primary form of investigation, in order to determine all the characteristic features of the sample taken under consideration. From the results one can observe that the Fermi surface nesting is the primary contributor for the CDW wavevector ~qCDW = (1/3, 0, 0). In addition, the phonon density of states present two typical energy levels, with soft modes in th
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Singh, Deepika. "Analysis of Urea Electrolysis for Generation of Hydrogen." Ohio University / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1258349080.

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42

Nezval, David. "Výpočty interakce systému grafen/SiO2 s adsorbovanými atomy a molekulami pomocí DFT metod." Master's thesis, Vysoké učení technické v Brně. Fakulta strojního inženýrství, 2015. http://www.nusl.cz/ntk/nusl-231953.

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This master's thesis studies the electronic properties changes of graphene caused by substrate SiO2, adsorbed molecules of water and atoms of gallium. There are tested different geometrical configurations of these systems and consequently calculated band structures to derive the changes of the electronic properties: the doping effect and band gap opening of graphene layer.
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43

Koch, Katrin. "Crystal structure, electron density and chemical bonding in inorganic compounds studied by the Electric Field Gradient." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2009. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-24233.

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The goal of solid state physics and chemistry is to gain deeper understanding of the basic principles of condensed matter. This ongoing process is achieved by the combination of experimental methods and theoretical models. One theoretical approach are the so-called first-principles calculations, which are based on the concept of density functional theory (DFT). In order to test the reliability of a band structure calculation, its results have to be compared with experiments. Since the electron density, the main constituent of DFT codes, cannot be directly determined experimentally with suffici
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Pan, Fan. "Gilbert damping of doped permalloy from first principles calculations." Licentiate thesis, KTH, Materialfysik, MF, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-170344.

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The dynamic process of how fast a spintronic device can be switched from one state to another is characterized by the Gilbert damping parameter. It has been found that the Gilbert damping along with other intrinsic properties in permalloy, can be tuned by different dopants and doping concentration. Therefore, a study of intrinsic magnetic properties with emphasis on the dependence of the Gilbert damping parameter from first principles calculations is investigated. It is aimed at to give an insight of the microscopic understanding originated from electronic structure and to provide a guideline
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45

Balout, Hilal. "Thermoelectric properties of Mg2Si-based systems investigated by combined DFT and Boltzmann theories." Thesis, Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4301.

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Les propriétés électroniques et thermoélectriques de matériaux basés sur Mg2Si ont été étudiées par calculs DFT et semi-classiques (théorie de Boltzmann). Les effets d’abaissement de dimensionalité et de contraintes ont été étudiés. Les calculs ont été effectués sur les films monocristallins orientés 001, 110 et 111 et sur les films polycristallins. Seul le film monocristallin orienté 110 a montré des propriétés thermoélectriques intéressantes. Trois types de contraintes ont été investiguées: uniaxiale, biaxiale et isotrope. L’augmentation de la contrainte sur Mg2Si produit un décalage du maxi
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Sheng, Shuhong. "Investigations into superhard nitride- and oxide-based nanocomposites by means of combined ab initio DFT and thermodynamic calculations." kostenfrei, 2010. https://mediatum2.ub.tum.de/node?id=822033.

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47

Castro, Gómez Fernando Simón. "Theoretical studies on transition metal catalyzed carbon dioxide fixation." Doctoral thesis, Universitat Rovira i Virgili, 2014. http://hdl.handle.net/10803/403368.

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S’han dut a terme estudis teòrics amb la finalitat d’avaluar mecanismes de reacció per a processos de fixació de CO2, catalitzats per complexos de metalls de transició. D’aquesta forma, s’han descrit detalladament els passos del mecanisme de reacció (reaccions d’opertura d’anell, inserció de CO2 i tancament de l’anell) per la formació de carbonats cíclics a partir de CO2 i diferents epòxids, sota l’acció catalítica de complexos de Zn(salen), conjuntament amb Nbu4X (X = I, Br). Les energies d’activació calculades DFT calculationsmitjançant DFT són qualitatives, seguint la línea dels resultats e
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Li, Qian. "Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis." University of Cincinnati / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404.

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Pusceddu, Emanuela. "Structure and magnetic properties in half-doped manganites Ln0.5Ca0.5MnO3 (Ln=La, Pr, Nd, …, Lu) : A systematic study by neutron scattering and ab-initio calculations." Thesis, Grenoble, 2011. http://www.theses.fr/2011GRENY021/document.

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Le but de ce travail était de réaliser une étude systématique de la structure électronique et magnétique de la famille des manganites semi-dopés du Ca: Ln0.50Ca0.50MnO3 (Ln=REE). Nous avons focalisé notre attention sur l'ordre de charge (CO) et l'ordre orbital (OO) présents dans les manganites. Nous avons dérivé un modèle microscopique de structure nucléaire et magnétique à partir de la diffraction neutronique sur les poudres (NPD) et de calculs ab-initio afin de comparer les résultats expérimentaux et les modèles numériques et comprendre ainsi le rôle de l'inhomogénéité chimique et magnétique
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Ould, Hamou Cherif Aghiles. "Decomposition Mechanism of Lignin Models on Pt(111) : Combining Single Crystal Experiments and First-Principles Calculations." Thesis, Université d'Ottawa / University of Ottawa, 2019. http://hdl.handle.net/10393/38719.

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The world energy and product consumption keep increasing steadily over the years as the world population keeps growing and more countries become industrialized. As the world reserves deplete it becomes a necessity to find an alternative way to meet the population’s demand. Biomass conversion seems to be the future of a clean and sustainable world. Lignin is the second most abundant polymer in the biomass. Given the unique structure and chemical properties of lignin, a wide variety of bulk and fine chemicals can be obtained and be used for goods and biofuels production. Catalysis, with its sele
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