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Thèses sur le sujet « Density functional theory, metal, organic »

Auteur : Grafiati

Publié le 9 mars 2023

Mis à jour le 31 juillet 2025

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1

Lin, Xufeng. "Density functional theory studies of selected transition metals catalyzed C-C and C-N bond formation reactions." Click to view the E-thesis via HKUTO, 2007. http://sunzi.lib.hku.hk/hkuto/record/B39359645.

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Sheffield, Carolyn Evans. "Time-Resolved Infrared Spectroscopy and Density Functional Theory Study of Weak Interactions of Metal Carbonyls and Organic Solvents." Diss., CLICK HERE for online access, 2010. http://contentdm.lib.byu.edu/ETD/image/etd3389.pdf.

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Lin, Xufeng, and 林旭鋒. "Density functional theory studies of selected transition metals catalyzed C-C and C-N bond formation reactions." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2007. http://hub.hku.hk/bib/B39359645.

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BABY, ANU. "Interfacce ibride: adsorbimento di molecole aromatiche sui metalli." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2016. http://hdl.handle.net/10281/101818.

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This thesis presents density functional theory (DFT) studies of the adsorption of aromatic molecules on metals. These hybrid interfaces are found at the electrical contacts in the organic electronic devices. Understanding the precise electronic structure including the energy alignment between the Fermi level of the metal and the HOMO/LUMO states of the molecule is essential as it influences the carrier injection across the interface, which in turn affects the overall performance of these devices. The topography of the first layer of adsorbates is very important as it drives the orientation of

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5

Ryder, Matthew. "Physical phenomena in metal-organic frameworks : mechanical, vibrational, and dielectric response." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:c7a51278-19d7-45ae-825a-bac8040775a7.

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This thesis entails the utilisation of ab initio density functional theory (DFT) in conjunction with neutron and synchrotron spectroscopy to study the mechanical, vibrational, and dielectric response of metal-organic framework (MOF) materials at the molecular level. MOFs are crystalline materials with nanoscale porosity, which have garnered immense scientific and technological interest for a wide variety of innovative engineering applications. One part of the thesis involves using low-frequency lattice vibrations to characterise the various physical motions that are possible for framework mate

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6

Yadnum, Sudarat. "Tailoring complex heterogeneous metal-organic framework structures." Thesis, Bordeaux, 2014. http://www.theses.fr/2014BORD0299/document.

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Dans cette thèse, de nouvelles stratégies pour la préparation de matériaux de type Metal-Organic-Frameworks (MOF) ont été étudiés et développés. L’électrodeposition bipolaire indirecte (IBED) a été utilisé pour préparer ZIF-8 et HKUST-1 sur des substrats métalliques de façon simple et avec une sélectivité spatiale. Ce concept devrait pouvoir être généralisée pour la synthèse de nombreux autres composés MOF, permettant ainsi une synthèse pas chère et verte, conduisant à de nouvelles générations de composites de type Janus basés sur des MOFs. En outre, des électrodes avec une structure hiérarchi

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7

Dawson, Daniel M. "Combined theoretical and experimental investigations of porous crystalline materials." Thesis, University of St Andrews, 2014. http://hdl.handle.net/10023/7053.

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This thesis combines solid-state nuclear magnetic resonance (NMR) spectroscopy, X-ray diffraction (XRD), chemical synthesis, isotopic enrichment and density-functional theory (DFT) calculations to provide insight into a number of microporous materials. The first class of materials studied is metal-organic frameworks (MOFs), where the presence of paramagnetic ions has a range of effects on the ¹³C NMR spectra, depending on the nature of the ligand-metal interactions. For the Cu²⁺-based MOFs, HKUST-1 and STAM-1, the assignment of the NMR spectra is non-intuitive, and unambiguous assignment requi

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8

Mohebbi, Elaheh. "Surface supported supramolecular architectures: an experimental and modeling study." Doctoral thesis, Università degli studi di Padova, 2019. http://hdl.handle.net/11577/3427304.

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L’auto-organizzazione di molecole organiche su superfici solide è uno degli approcci più diffusi per la creazione di architetture supramolecolari supportate di dimensioni controllate e con proprietà innovative. L’uso combinato di differenti interazioni di natura non covalente adsorbato–adsorbato e adsorbato–substrato consente infatti la modulazione dell’associazione di specie distinte in modo quasi altrettanto accurato che nei sistemi biologici, fonte primaria di ispirazione per ciò che può essere realizzato artificialmente. Il consenso sull’uso d’interazioni intermolecolari estese non covalen

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9

Burrill, Daniel. "Density Functional Theory Study of Dilute Transition Metal Phthalocyanines." ScholarWorks @ UVM, 2015. http://scholarworks.uvm.edu/graddis/508.

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Organometallic (OM) crystals are studied in fields ranging from spintronics to photovoltaics. This thesis focuses on studying a particular class of OM crystals known as transition metal-phthalocyanines (TM-Pc) - a molecular crystal composed of chains of planar OM molecules with a transition metal center and four coordinated pyrrole-aromatic rings joined by nitrogen atoms, similar to porphyrin. The structure resembles a dish rack pattern where the planar TM-Pcs of adjacent chains are oriented nearly perpendicular to each other. While TM-Pcs have been studied for decades due to their interesting

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10

McAllister, B. P. "A density functional theory study of reactions of metal and metal oxides." Thesis, Queen's University Belfast, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.426760.

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11

Burema, Shiri. "Inelastic Electron Tunneling Spectroscopy with the Scanning Tunneling Microscope : a combined theory-experiment approach." Thesis, Lyon, École normale supérieure, 2013. http://www.theses.fr/2013ENSL0821.

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La Spectroscopie par Effet Tunnel Inélastique (IETS) avec un Microscope à Effet Tunnel (STM) est une nouvelle technique de spectroscopie vibrationnelle, qui permet de caractériser des propriétés très fines de molécules adsorbées sur des surfaces métalliques. Des règles de selection d’excitation vibrationnelle basées sur la symétrie ont été proposées, cependant, elles ne semblent pas exhaustives pour expliquer la totalité du mécanisme et des facteurs en jeu; elles ne sont pas directement transposables pour les propriétés d'un adsorbat et sont lourdes d'utilisation. Le but de cette thèse est don

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12

Dang, Li. "Density functional theory studies of copper(I) mediated borylation and carboxylation reactions /." View abstract or full-text, 2010. http://library.ust.hk/cgi/db/thesis.pl?CHEM%202010%20DANG.

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13

Schiros, Theanne. "Water-Metal Surfaces : Insights from core-level spectroscopy and density functional theory." Doctoral thesis, Stockholm University, Department of Physics, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-7435.

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<p>Computational methods are combined with synchrotron-based techniques to analyze the structure and bonding of water and water plus hydroxyl at metal surfaces under UHV and at near-ambient conditions. Water-metal interaction plays a crucial role in a multitude of cosmic, atmospheric and biological phenomena as well as heterogeneous catalysis, electrochemistry and corrosion. A spotlight of renewed interest has recently been cast on water-metal systems due to their relevance for surface chemical reactions related to the production and utilization of hydrogen as a clean energy carrier. In partic

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14

Olaoye, Olufemi Opeyemi. "Density functional calculation of simple molecules." Thesis, Stellenbosch : Stellenbosch University, 2012. http://hdl.handle.net/10019.1/20345.

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Thesis (MSc)--Stellenbosch University, 2012.<br>AFRIKAANSE 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

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15

Tang, Miru. "DENSITY FUNCTIONAL THEORY STUDIES ON THE STRUCTURE AND CATALYTIC ACTIVITY OF METAL OXIDES." OpenSIUC, 2018. https://opensiuc.lib.siu.edu/dissertations/1602.

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In this dissertation, I present four projects on the fundamental study of the surface configurations and reactivity of the metal oxides using density functional theory computational method. In the first project, we studied the formaldehyde adsorption and diffusion on rutile TiO2 (110) surface. By comparing the adsorption of formaldehyde on stoichiometric and defective TiO2 surfaces under the same condition, we evaluated the effect of surface oxygen vacancy on their interaction with formaldehyde. The project involved close collaboration with Dr. Zhenrong Zhang’s group of Baylor University who s

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16

Tafur, Sergio. "NONLINEAR OPTICAL PROPERTIES OF ORGANIC CHROMOPHORES CALCULATED WITHIN TIME DEPENDENT DENSITY FUNCTIONAL THEORY." Master's thesis, University of Central Florida, 2007. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/4079.

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Time Dependent Density Functional Theory offers a good accuracy/computational cost ratio among different methods used to predict the electronic structure for molecules of practical interest. The Coupled Electronic Oscillator (CEO) formalism was recently shown to accurately predict Nonlinear Optical (NLO) properties of organic chromophores when combined with Time Dependent Density Functional Theory. Unfortunately, CEO does not lend itself easily to interpretation of the structure activity relationships of chromophores. On the other hand, the Sum Over States formalism in combination with semiemp

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17

Paget, Veronica J. "The modelling of transition metal centres using molecular mechanics and density functional theory." Thesis, University of Bath, 1996. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.320428.

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18

Lynch, 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.

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19

Elliott, J. D. "The application of linear-scaling Density Functional Theory to large metal oxide nanotubes." Thesis, University of Liverpool, 2016. http://livrepository.liverpool.ac.uk/3003340/.

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20

Durivage, Jason Curtis. "Ligand Effects on Metal-Metal Bonding: Photoelectron Spectroscopy and Electronic Structure Calculations of Dimetal Paddlewheel Complexes." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/145427.

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Paddlewheel complexes are molecules in which two interacting metal atoms are bridged by four chelating ligands. This class of complexes has a large range of electronic variability while keeping a rigid geometric structure. This variability has led to their use as catalysts, strong reductants, anti-tumor agents, and electron transfer agents. This dissertation examines the effects of changing both the dimetal core and the surrounding ligands on the electronic structure properties of the paddlewheel complexes. Examination of Bi₂(O₂CCF₃)₄, a p-orbital dimetal paddlewheel complex, provided a way to

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21

Lin, Xi 1973. "First-principles density functional theory study of sulfur oxide chemistry on transition metal surfaces." Thesis, Massachusetts Institute of Technology, 2003. http://hdl.handle.net/1721.1/29642.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2003.<br>Vita.<br>Includes bibliographical references (p. 297-309).<br>In this thesis, the chemistry of sulfur oxides on transition metals is studied extensively via first-principles density functional theory (DFT) computations, focusing on the chemical reactivity and selectivity in sulfur poisoning chemical processes that address environmental concerns. The systematic approach we establish can be extended to general computational studies of small gas-phase molecules interacting with extended surfaces or finite-size cl

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22

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

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

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23

Bjärnhall, Prytz Nicklas. "Interactions of cellulose and aromatic organic molecules modelled with density functional theory : A computational study." Thesis, Uppsala universitet, Nanoteknologi och funktionella material, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-254596.

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In this study, the interaction energies between aromatic organic molecules (AOMs) and cellulose are explored using density functional theory (DFT) through the software SIESTA and the exchange-correlational functional VDW-DRSLL. Three AOMs will be modelled: benzene, benzamide and benzoic acid. Firstly, the interaction energies of the dimers of the AOMs are determined. Then, the obtained interaction energies of the cellulose-AOM complexes are compared to the former in order to decide which interaction is stronger. It is found that the studied AOMs are more likely to interact with cellulose than

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24

Li, Qiang. "Density functional theory studies of biomass conversion on metal surfaces: from small to large molecules." Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/461081.

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En aquesta tesi s'han proposat i calculat una sèrie de mecanismes de reacció relacionats amb diverses molècules derivades de biomassa sobre models de superficie utilitzant el paquet VASP (Vienna Ab initio simulation package). S'ha realitzat una investigació multiescala sobre formació d'hidrogen a partir de petites molècules de metanol, etanol, etilenglicol i glicerol. Els càlculs dels alcohols C1 i C2 es realitzaren en superfícies de Cu(111) i Ru(0001), mentre que els de glicerol només sobre Ru(0001). Es van optimitzar les geometries d'enllaç dels intermedis complets, així com s'ha proposat

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25

Sheen, Paul David. "Towards a hybrid density functional theory and molecular mechanics model for large transition metal systems." Thesis, University of Bath, 1995. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.296297.

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26

Kulkarni, B. S. "Structure and reactivity study of beta zeolite and al metal clusters using density functional theory." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2010. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/3753.

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Durr, Christopher Blair. "The Effect of Metal Containing Ligands on The Metal-Metal Quadruple Bond: Structure, Synthesis, And Photophysics." The Ohio State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=osu1429542171.

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28

Thulasi, Sunita. "Theory of the two-dimensional airy electron gas Hartee-Fock and density-functional studies /." Diss., Columbia, Mo. : University of Missouri-Columbia, 2006. http://hdl.handle.net/10355/4111.

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Thesis (Ph. D.)--University of Missouri-Columbia, 2006.<br>The entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file viewed on (May 17, 2007) Vita. n following parenthesis in formula (LaTiO₃) should be subscript. Includes bibliographical references.

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Clayborne, Penee. "Density Functional Studies of the Stability of Clusters." VCU Scholars Compass, 2010. http://scholarscompass.vcu.edu/etd/2194.

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Theoretical studies using the Kohn-Sham density functional formalism have been carried out to identify and investigate the stability of a variety of atomic clusters for their use in cluster assembled materials. The stable behavior found in a cluster system provides a way to classify inorganic clusters. The clusters in this study can be categorized in one of the following, jellium, all-metal aromatic, Zintl analogue or as a covalent metal-carbide. By understanding the electronic structure and ultimately the stable nature of a cluster first, it is proposed one can construct assemblies based o

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30

Bhandari, Srijana. "AN ELECTRONIC STRUCTURE APPROACH TO UNDERSTAND CHARGE TRANSFERAND TRANSPORT IN ORGANIC SEMICONDUCTING MATERIALS." Kent State University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=kent1606836665551399.

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31

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

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

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32

Galstyan, Artur [Verfasser]. "Accurate redox potentials of transition metal complexes calculated using density functional theory and electrostatics / Artur Galstyan." Berlin : Freie Universität Berlin, 2008. http://d-nb.info/1023261499/34.

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33

Le, Jiabo. "Simulating electric double layers at transition metal-water interfaces from density functional theory based molecular dynamics." Thesis, University of Aberdeen, 2017. http://digitool.abdn.ac.uk:80/webclient/DeliveryManager?pid=235395.

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This PhD project aims at understanding the electric double layers (EDLs) at transition metal-water interfaces with density functional theory based molecular dynamics (DFTMD). We plan to develop a method for computationally determining the electrode potential of an interface, which bridges experiments and theoretical computation. After that, we will investigate the microscopic structure of the EDLs, including ion distribution, water orientation, hydrogen bonding and so on. Furthermore, we are interested in the charge transfer between metal surface and water at different configurations, and some

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34

Posysaev, S. (Sergei). "Applications of density functional theory for modeling metal-semiconductor contacts, reaction pathways, and calculating oxidation states." Doctoral thesis, Oulun yliopisto, 2018. http://urn.fi/urn:isbn:9789526221328.

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Abstract Density functional theory (DFT) is a well-established tool for calculating the properties of materials. The volume of DFT-related publications doubles every 5–6 years, which has resulted in the appearance of continuously growing open material databases, containing information on millions of compounds. Furthermore, the results of DFT computations are frequently coupled with experimental ones to strengthen the computational findings. In this thesis, several applications of DFT related to physics and chemistry are discussed. The conductivity between MoS₂ and transition metal nanoparticle

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35

Wang, Siwen. "Orbital Level Understanding of Adsorbate-Surface Interactions in Metal Nanocatalysis." Diss., Virginia Tech, 2020. http://hdl.handle.net/10919/98923.

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We develop a theoretical framework for a priori estimation of catalytic activity of metal nanoparticles using geometry-based reactivity descriptors of surface atoms and kinetic analysis of reaction pathways at various types of active sites. We show that orbitalwise coordination numbers 𝐶𝑁<sup>α</sup> (α = 𝑠 or 𝑑) can be used to predict chemical reactivity of a metal site (e.g., adsorption energies of critical reaction intermediates) by being aware of the neighboring chemical environment, outperforming their regular (𝐶𝑁) and generalized (𝐶̅𝑁̅) counterparts with little added computational cost.

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Ullah, Habib. "First-principles density functional theory study of novel materials for solar energy conversion and environment applications." Thesis, University of Exeter, 2018. http://hdl.handle.net/10871/32949.

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To design an efficient solar energy conversion device, theoretical input is extremely important to provide the basic guideline for experimental scientists, to fabricate the most efficient, cheap, and stable device with less efforts. This desire can be made possible if computational scientist use a proper theoretical protocol, design an energy material, then the experimentalist will only invest weeks or months on the synthetic effort. This thesis highlights my recent efforts in this direction. Monoclinic BiVO4 is has been using as a photocatalyst due to its stability, cheap, easily synthesizabl

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Coppola, Carmen. "Design of novel organic compounds for the development of solar energy conversion devices." Doctoral thesis, Università di Siena, 2022. http://hdl.handle.net/11365/1202089.

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In the last decades, the global perception of the energy crisis has encouraged the research to the development of novel technologies from renewable sources. In particular, great emphasis has been devoted to solar energy conversion devices. While the international photovoltaic market is still dominated by silicon-based solar cells, perovskite solar cells (PSCs), dye-sensitized solar cells (DSSCs) and luminescent solar concentrators (LSCs) are considered as promising alternative technologies in terms of improved manufacturability and for the possibility to reduce the costs and enhance the light

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Wang, Jiaqi. "Transition Metal Catalyzed Oxidative Cleavage of C-O Bond." Thesis, University of North Texas, 2015. https://digital.library.unt.edu/ark:/67531/metadc801914/.

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The focus of this thesis is on C-O bonds activation by transition metal atoms. Lignin is a potential alternative energy resource, but currently is an underused biomass species because of its highly branched structure. To aid in better understanding this species, the oxidative cleavage of the Cβ-O bond in an archetypal arylglycerol β-aryl ether (β–O–4 Linkage) model compound of lignin with late 3d, 4d, and 5d metals was investigated. Methoxyethane was utilized as a model molecule to study the activation of the C-O bond. Binding enthalpies (ΔHb), enthalpy formations (ΔH) and activation enthalpie

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Moore, Corell H. "Modeling the peak absorption of MEH-PPV in various solvents using Density Functional Theory." VCU Scholars Compass, 2019. https://scholarscompass.vcu.edu/etd/6041.

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Density Functional Theory (DFT) and time-dependent Density Functional Theory (TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules and have been useful tools for research in organic photovoltaics. In this work, DFT is first used to explain the red shift in the absorption spectrum and increased absorption observed in MEH-PPV. Initially, the modeling of the red-shift in the absorption peak of MEH-PPV is studied using Gaussian 03 software with the global hybrid functional B3LYP for exchange-correlation and the 6-31G basis set. DFT and TD-DFT are used to separately study

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Atalla, Viktor [Verfasser], Matthias [Akademischer Betreuer] Scheffler, and Andreas [Akademischer Betreuer] Knorr. "Density-functional theory and beyond for organic electronic materials / Viktor Atalla. Gutachter: Andreas Knorr. Betreuer: Matthias Scheffler." Berlin : Technische Universität Berlin, 2013. http://d-nb.info/1065665342/34.

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Idziak, Christopher. "The application of density functional theory for understanding organic reactivity : nitration, super electrophiles, iridium catalysts, methanol formation." Thesis, University of Strathclyde, 2013. http://oleg.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=23622.

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In this thesis, the ability of modern density functional theory to model organic reaction mechanisms is examined. The insights that can be obtained from computational chemistry range from the very nature of the mechanisms - the fundamental forces that drive the reaction forward - through to the role of the environment and the properties of the resulting molecules. However, the importance of these insights is most readily displayed through their application to challenging experimental problems. Therefore, the projects that are described in this work are all associated with experimental studies

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Zelazny, Mateusz Aleksander. "An investigation into vibrational dynamics in organic semiconductors." Thesis, University of Cambridge, 2019. https://www.repository.cam.ac.uk/handle/1810/284209.

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This thesis is concerned with study of vibrational dynamics and their effect on charge transport in thin films of organic semiconductors. Two classes of organic semiconductors are investigated- crystalline small molecules and conjugated polymers. Although device performance of both classes of materials has greatly improved over last two decades, detailed understanding of relationship between structure and transport properties is still missing- so far development of organic semiconductors has mostly been based on experimental approach, with theoretical models providing post factum justification

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Artuc, Zuleyha. "Density Functional Theory Investigation Of Noble Metal Reduction Agents On Gamma-al2o3 In Nox Storage/reduction Catalysis." Master's thesis, METU, 2011. http://etd.lib.metu.edu.tr/upload/12613756/index.pdf.

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Pollution from automobile exhaust is one of the most major environmental problems because of increasing usage of engine technologies. Diesel and lean burn gasoline engines operate under oxygen rich (lean) conditions and they emit harmfull gases to the atmosphere (CO,CO2, NO, NO2). The control of NOx emission from exhaust has become a challenging issue in engine industry because of the worldwide environmental regulations. Therefore lean-burn NOx emission control technologies have been developed to reduce emission of harmfull gases from exhausts, and the NOx storage/reduction (NSR) catalysts is

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LIN, HE. "Ab initio study of organic molecules adsorbed on technologically relevant Surfaces." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2016. http://hdl.handle.net/10281/127444.

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In this thesis we investigated materials of relevance to photovoltaics and organic electronics, and the studied systems involving surfaces with technological applications, such as graphene and TiO2 . We make use of the density functional theory (DFT) to calculate the structural and electronic properties of the system, and the Ab initio molecular dynamics to check the temperature dependent effects. Finally, we simulate the core excited spectroscopic measurements by the transition potential approach and use the Time-Dependent DFT to calculate the optical absorption coefficient. We first fo

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Nicholson, Kelly Marie. "First principles calculations of thermodynamics of high temperature metal hydrides for NGNP applications." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/54027.

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In addition to their potential use at low to moderate temperatures in mobile fuel cell technologies, metal hydrides may also find application as high temperature tritium getterers in the U.S. DOE Next Generation Nuclear Plant (NGNP). We use Density Functional Theory to identify metal hydrides capable of sequestering tritium at temperatures in excess of 1000 K. First we establish the minimum level of theory required to accurately capture the thermodynamics of highly stable metal hydrides and determine that isotope effects can be neglected for material screening. Binary hydride thermodynamics ar

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Dain, Ryan P. "Investigation of gas-phase metal ion complexes using infrared multiple photon dissociation spectroscopy and density functional theory calculations." Thesis, Wichita State University, 2010. http://hdl.handle.net/10057/3300.

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A combination of theoretical chemistry and “action” spectroscopy has become the most used tool for the exploration of gas-phase molecular ions. In this study, density functional theory (DFT) calculations were used to test the validity of conclusions drawn from the results of a matrix-isolation infrared (MI-IR) experiment and develop a modeling method that could be used for metal-coordinating chlorate ion pairs. That modeling method was then used in comparison with experimental infrared multiple photon dissociation (IRMPD) spectroscopy to determine the structures of metal-chlorate anions. In ad

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Mann, Rajinder K. "Adsorption and reaction of ketones on the surface of group 10 metal catalysts, a density functional theory study." Thesis, Cardiff University, 2004. http://orca.cf.ac.uk/55561/.

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The hydrogenation of ketones over cinchona modified transition metal surfaces is an important step in many applications in heterogeneous catalysis, such as the production of unsaturated alcohols from a-0 unsaturated ketones. In the gas-phase simple ketones, such as acetone, do not have a significant population of the enol isomer. Even so deuterium exchange studies clearly point to the involvement of the enol form in hydrogenation catalysis over some group 10 metals. Two different aspects of the nature of the intermediates involved in the model enantioselective hydrogenation reaction are invest

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Dutta, Debosruti. "Insights into the Epitaxial Relationships between One-Dimensional Nanomaterials and Metal Catalyst Surfaces Using Density Functional Theory Calculations." Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5213.

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This dissertation involves the study of epitaxial behavior of one-dimensional nanomaterials like single-walled carbon nanotubes and Indium Arsenide nanowires grown on metallic catalyst surfaces. It has been previously observed in our novel microplasma based CVD growth of SWCNTs on Ni-Fe bimetallic nanoparticles that changes in the metal catalyst composition was accompanied by variations in the average metal-metal bond lengths of the nanoparticle and that in turn, affected nanotube chirality distributions. In this dissertation, we have developed a very simplistic model of the metal catalyst in

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Shetty, S. G. "Study of structural and bonding properties of some mixed metal clusters and beta zeolite using density functional theory." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2005. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2454.

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Martin, Claudia. "Density functional study of the electronic and magnetic properties of selected transition metal complexes." Doctoral thesis, Technische Universitaet Bergakademie Freiberg Universitaetsbibliothek "Georgius Agricola", 2014. http://nbn-resolving.de/urn:nbn:de:bsz:105-qucosa-134958.

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Die vorliegende Promotionsarbeit “Density functional study of the electronic and magnetic properties of selected transition metal complexes” beschäftigt sich mit dem Zusammenhang zwischen strukturellen Merkmalen sowie elektronischen und magnetischen Eigenschaften von Einzelmolekül-Magneten. Im Wesentlichen konnte dabei gezeigt werden, dass die magnetischen Eigenschaften sowohl von strukturellen Merkmalen als auch von den elektronischen Eigenschaften bestimmt werden. Des Weiteren ergab sich, dass verschiedene Kenngrößen der magnetischen Eigenschaften (im speziellen der magnetische Grundzustand

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