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Dissertations / Theses on the topic 'DFT; Density Functional Theory; heterocycles'

Author: Grafiati

Published: 20 February 2023

Last updated: 31 July 2025

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1

Pearson, Stephen. "High oxidation state carbene complexes for C-H bond activation catalysis." Thesis, University of Edinburgh, 2010. http://hdl.handle.net/1842/7570.

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Chapter one is an introduction to the less common coordination and oxidation chemistry of palladium; complexes containing Pd-OR, Pd-NR2 and those in the oxidation states of +IV. An outline of PdII/IV catalysed ligand-directed oxidative functionalisation is also included. Chapter two covers the design and synthesis of a range of tethered N-heterocyclic carbene (NHC) complexes of Pd. In addition, the syntheses of a number of new tethered NHC ligands are described. The use of Density Functional Theory (DFT) to model the complexes in this thesis was explored. Chapter three describes the synthesis

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2

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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3

Brincat, Nick. "Density functional theory investigation of the uranium oxides." Thesis, University of Bath, 2015. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.665418.

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The aim of this thesis is to provide insight into the structures and properties of the uranium oxides. As UO2 is easily oxidised during the nuclear fuel cycle it is important to have a detailed understanding of the structures and properties of the oxidation products. Experimental work over the years has revealed many stable oxides including UO2, U4O9, U3O7, U2O5, U3O8 and UO3, all with a number of different polymorphs. The oxides are broadly split into two categories, fluorite-based structures with stoichiometries in the range of UO2 to U2O5 and less dense layered-type structures with stoichio

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4

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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5

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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6

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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7

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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8

Beal, Nathan James. "Broken symmetry density functional theory studies of multinuclear manganese metalloproteins." Thesis, University of Manchester, 2017. https://www.research.manchester.ac.uk/portal/en/theses/broken-symmetry-density-functional-theory-studies-of-multinuclear-manganese-metalloproteins(37a587b1-0e91-4d9d-af74-95dd57573476).html.

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The photosynthetic water splitting reaction performed in green plants, algae and cyanobacteria is perhaps one of the most important reactions on the planet. The reaction is catalysed by a tetranuclear manganese cluster that is driven by sunlight and as such has received a high degree of interest in the context of solar fuels research. Due to the intricacy of the bioinorganic systems, the molecular mechanisms of the reactions are unknown and structural elucidation of the active sites is complicated. Computational techniques can provide considerable support in the analysis and interpretation of

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9

Dogaru, Daniela. "Hydrogenase Inhibition by O₂: Density Functional Theory/Molecular Mechanics Investigation." Cleveland State University / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=csu1231721611.

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10

GRECO, CLAUDIO. "A DFT and QM/MM Investigation on Models Related to the [FeFe]-Hydrogenase Active Site." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2007. http://hdl.handle.net/10281/45775.

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In the present thesis, a theoretical investigation is described regarding hydroge- nases - enzymes that are able to catalyze the reversible oxidation of molecular hydrogen: H2 2H+ + 2e− . Such a very simple reaction could have fundamen- tal importance for the possible future development of a hydrogen-based econ- omy. However, the current approaches for molecular hydrogen oxidation imply the use of very expensive platinum-containing catalysts, while H2 production at industrial level still depends on hydrocarbons. In this framework, hydrogenases represent a model for the development of n

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11

Telyatnyk, Lyudmyla. "Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods." Licentiate thesis, KTH, Biotechnology, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-1727.

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<p>The recent state of art in the magnetic resonance area putsforward the electron paramagnetic resonance, EPR, and nuclearmagnetic resonance, NMR, experiments on prominent positions forinvestigations of molecular and electronic structure. A mostdifficult aspect of such experiments is usually the properinterpretation of data obtained from high-resolution spectra,that, however, at the same time opens a great challenge forpure theoretical methods to interpret the spectral features.This thesis constitutes an effort in this respect, as itpresents and discusses calculations of EPR and NMR parameter

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12

Wessner, Rachael Ann. "Theoretical Estimation of pKa’s of Pyrimidines and Related Heterocycles." Wright State University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=wright1469798346.

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13

Wang, Xuelin. "The performance of density functional theory with the correlation consistent basis sets." Thesis, University of North Texas, 2005. https://digital.library.unt.edu/ark:/67531/metadc4830/.

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Density functional theory has been used in combination with the correlation consistent and polarization consistent basis sets to investigate the structures and energetics for a series of first-row closed shell and several second-row molecules of potential importance in atmospheric chemistry. The impact of basis set choice upon molecular description has been examined, and irregular convergence of molecular properties with respect to increasing basis set size for several functionals and molecules has been observed. The possible reasons and solutions for this unexpected behavior including the eff

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14

Warschkow, Oliver. "A divide-and-conquer implementation of the discrete variational DFT method for large molecular and solid systems." Thesis, University of Southampton, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.284652.

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15

Ramachandran, Arathi. "Assessment of the accuracy of DFT (Density Functional Theory) for the photochromic behavior of dihydroazulene (DHA)." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/76126.

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Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2012.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (p. 39-42).<br>Efficient utilization of the sun as a renewable and clean energy source is one of the greatest goals and challenges of this century due to the increasing demand for energy and its environmental impact. Photoactive molecules that can store the sun's energy in the form of chemical bonds have been of interest to harness the sun's energy since the 1970s. However, all of the photoactive systems studied

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16

Mishra, D. "Structural, conformational and reactivity studies on DNA base pairs and phospholipids using density functional theory (DFT)." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2014. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/1937.

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17

Bourichon, Damien. "Approche théorique de la compréhension de la réactivité de carbènes N-Hétérocycliques vis-à-vis de systèmes (méth)acryliques. Application en polymérisation." Thesis, Pau, 2015. http://www.theses.fr/2015PAUU3041.

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L’objectif principal de cette thèse était de comprendre par une approche conjointe théorie/expérience des réactions de polymérisation de monomères polaires, plus particulièrement de dérivés (méth)acryliques, réactions organocatalysées par des carbènes N-Hétérocycliques (NHC) utilisés seuls ou associés à une molécule organique (alcool) ou à un acide de Lewis. Pour cela un travail de rationalisation des effets électroniques et stériques apportés par le carbène a été réalisé à la fois sur les premières étapes du mécanisme de polymérisation par la théorie de la fonctionnelle de la densité (DFT) ma

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18

Fellah, Mehmet Ferdi. "A Density Functional Theory Study Of Catalytic Epoxidation Of Ethylene And Propylene." Phd thesis, METU, 2009. http://etd.lib.metu.edu.tr/upload/3/12611228/index.pdf.

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The reactions which give the products ethylene oxide, vinyl alcohol, vinyl aldehyde and vinyl radical for ethylene oxidation and the reactions which give propylene oxide, propanal, acetone and pi-allyl radical for propylene oxidation were investigated by using Density Functional Theory (DFT) method with B3LYP/LanL2DZ and 6-31g(d,p) basis sets in Gaussian&rsquo<br>03 software. Silver and silver oxide were used as catalyst surface cluster models. Surface comparison was made for silver (111), (110) and (100) surfaces. Ethylene oxidation reaction was studied on these silver surfaces. Oxygen effect

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19

Cheng, Lei. "FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY STUDIES OF REACTIVITIES OF HETEROGENEOUS CATALYSTS DETERMINED BY STRUCTURE AND SUBSTRATE." OpenSIUC, 2009. https://opensiuc.lib.siu.edu/dissertations/99.

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In this dissertation, density functional theory (DFT) calculations were used to investigate (1)NO2 adsorption on BaO in NOx Storage Reduction (NSR) catalyst affected by the morphology of BaO and the γ-Al2O3 support, (2) energy barrier of H2 dissociative adsorption over Mg clusters affected by its electronic structure, and (3) comparison of the activities of CeO2 clusters affected by two different supports--monoclinic ZrO2 and non-spinel γ-Al2O3. Our results showed that the electronic effect caused by the non-stoichiometry of the bare BaO clusters and surfaces improves their reactivities toward

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20

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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21

Molfetta, Fabio Alberto de. "\"Planejamento de quinonas com atividade tripanossomicida\"." Universidade de São Paulo, 2007. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14052007-150816/.

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Desde a identificação do vírus da imunodeficiência humana (HIV, do inglês Human Immunodeficiency Virus) como agente causador da Síndrome da Imunodeficiência Adquirida (AIDS ? do inglês Acquired Immunodeficiency Syndrome), a busca para tratamentos seguros e eficazes contra o HIV transformou-se no principal foco para a descoberta de uma nova droga em todo o mundo. A AIDS aparece como um dos principais problemas de saúde pública para as próximas décadas, onde será o maior determinante de mortalidade na faixa etária entre 20 e 50 anos em praticamente todos os países do mundo. Tendo como objetivo

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22

Kirgan, Robert A. "Diimine complexes of ruthenium(ii), rhenium(i) and iron(ii): from synthesis to DFT studies." Diss., Wichita State University, 2007. http://hdl.handle.net/10057/3981.

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The chloro and pyridinate derivatives of rhenium(I) tricarbonyl complexes containing the diimine ligands 2,2’-bipyrazine (bpz) and 5,5’-dimethyl-2,2’-bipyrazine (Me2bpz) are discussed. When compared to similar rhenium(I) tricarbonyl complexes of 2,2’-bipyridine (bpy) and 2,2’-bipyrimidine (bpm), the Me2bpz complexes are comparable to bpm derivatives and their properties are intermediate between those of bpy and bpz complexes. Also discussed is the synthesis and properties of two new analogues of ruthenium(II) tris-bipyridine, a monomer and dimer. The complexes contain the ligand 6,6’-(1,2-eth

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23

Courtois, Julien. "Iridium-based bimetallic alloy catalysts for the ethanol oxidation reaction for fuel cells modeled by density functional theory." Digital WPI, 2013. https://digitalcommons.wpi.edu/etd-theses/295.

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Current ethanol oxidation catalysts in direct ethanol fuel cells (typically platinum-based) suffer from low conversion and are susceptible to CO poisoning. Therefore we determined to find viable alternative catalysts for ethanol oxidation based on iridium using density functional theory to model bimetallic alloy (111) surfaces. Iridium was alloyed with another transition metals M in an overlayer (one layer of metal M on top of bulk iridium) or subsurface configuration (M is inserted under the first layer of iridium). Complete oxidation of ethanol is limited by the breaking of strong C-C bonds,

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24

Okhrimenko, Ivan Grigoryevich. "Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach." Diss., CLICK HERE for online access, 2008. http://contentdm.lib.byu.edu/ETD/image/etd2620.pdf.

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25

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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26

Paulino, Neto Romain. "Développement et application de méthodes corrélées pour la description de systèmes moléculaires." Thesis, Paris 6, 2014. http://www.theses.fr/2014PA066216/document.

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Ces travaux de thèse se sont concentrés sur le développement, l'implémentation et l'application de différents types de méthodes quantiques prenant la corrélation électronique en compte, dans le but de fournir des outils performants pour la description de systèmes moléculaires à l'état fondamental et excité. La méthode dite DMRG (Density Matrix Renormalization Group) a été étudiée et un logiciel correspondant a été développé en FORTRAN. Cette méthode permet de limiter le nombre d'états électroniques à prendre en compte, ce qui fait gagner du temps de calcul, tout en assurant une précision des r

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27

Alhabradi, Thuraya Faleh. "DFT Study of the Covalent Functionalization of Double Nitrogen Doped Graphene." DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 2018. http://digitalcommons.auctr.edu/cauetds/120.

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Covalent functionalization significantly enhances the utility of carbon nanomaterials for many applications. In this study, we investigated the functionalization of double nitrogen doped graphene by the addition of different alkyl and phenyl functional groups at N atoms in syn and anti-configurations. Density functional theory calculations at the B3LYP/def-SV(P) level were employed to understand the syn versus anti preference on functionalization. The bond lengths, bond angles, relative energies, deformation energies and HOMO-LUMO energy gaps, of the syn and anti-configurations of the function

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28

Kuriakose, N. "Density functional theory (DFT) studies of the homogeneous activation of small molecules using transition metal and main group based compounds." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2015. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2021.

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29

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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30

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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31

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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32

Lousada, Patrício Cláudio Miguel. "Reactions of aqueous radiolysis products with oxide surfaces : An experimental and DFT study." Doctoral thesis, KTH, Tillämpad fysikalisk kemi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-119780.

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The reactions between aqueous radiolysis products and oxide surfaces are important in nuclear technology in many ways. In solid-liquid systems, they affect (and at the same time are dependent on) both the solution chemistry and the stability of materials under the influence of ionizing radiation. The stability of surface oxides is a factor that determines the longevity of the materials where such oxides are formed. Additionally, the aqueous radiolysis products are responsible for corrosion and erosion of the materials. In this study, the reactions between radiolysis products of water – mainl

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33

Cavallucci, Tommaso. "Atomic and electronic properties of graphene based systems grown on silicon carbide: a density functional theory study." Doctoral thesis, Scuola Normale Superiore, 2018. http://hdl.handle.net/11384/85918.

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34

O'Kennedy, Sean James. "A kinetic and thermodynamic study of procyanidin oligomer conformation by 1H NMR and DFT." Thesis, Stellenbosch : Stellenbosch University, 2015. http://hdl.handle.net/10019.1/98054.

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35

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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36

Weerasinghe, Krishanthi Chandima. "DENSITY FUNCTIONAL THEORY STUDIES OF PHOTOINDUCED ELECTRON EXCITATION AND TRANSFER OF ORGANIC DYES FOR PHOTODYNAMIC THERAPY, SOLAR CELLS, AND FLUORESCENCE SENSOR APPLICATIONS." OpenSIUC, 2016. https://opensiuc.lib.siu.edu/dissertations/1234.

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The main aim of work presented here is to understand photophysical processes of organic dyes and to design better organic molecules/systems which can be applied in many applications such as solar cells, photodynamic therapy, and fluorescence sensors. Developments of novel multichromophore organic materials for the above mentioned applications were made using computational tools. A brief description of the history of computational chemistry was given based on the photochemistry of organic dyes in the introductory chapters and also the importance of basis sets and functionals was discussed in or

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Kosak, Rukan. "The Effects Of Promoters On The Sulfur Resistance Of Nox Storage/reduction Catalysts: A Density Functional Theory Investigation." Master's thesis, METU, 2011. http://etd.lib.metu.edu.tr/upload/12613442/index.pdf.

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High fossil fuel consumption in transportation and industry results in an increase of the emission of green-house gases. To preserve clean air, new strategies are required. The main intention is to decrease the amount of CO2 emission by using lean-burn engines while increasing the combustion efficiency and decreasing the fuel consumption. However, the lean-burn engines have high air-to-fuel ratio which complicates the reduction of the oxides of nitrogen, NOx . The emission of these highly noxious pollutants, NOx , breeds both environmental and health problems. Thus, new catalytic strategies ha

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38

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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39

Schultz, Spencer Albert. "An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes." Thesis, Virginia Tech, 2019. http://hdl.handle.net/10919/87470.

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Perfluorinated sulfonic acid (PFSA) ionomer membranes demonstrate great potential for use in proton exchange membrane fuel cells (PEMFCs) due to their favorable electronic properties and excellent efficiency. However, the assignment of key vibrational transitions such as the symmetric sulfonate and ether stretches is not yet fully understood depriving researchers of a quick and simple technique for analyzing morphological changes. The symmetric sulfonate stretch could be used to track changes in the ionic clusters formed within the membrane while the ether stretch will provide insight into the

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40

Oftadeh, M., M. Gholamian, and H. H. Abdallah. "Investigation of Interaction Hydrogen Sulfide with (5,0) and (5,5) Single-Wall Carbon Nanotubes by DFT Method." Thesis, Sumy State University, 2012. http://essuir.sumdu.edu.ua/handle/123456789/35161.

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In the present study the interaction of Hydrogen Sulfide with inside and outside single-wall carbon nanotube of (5,0) and (5,5) was investigated. This study was conducted using DFT at B3LYP/6-31G* level of theory. Computational calculations were performed in the gaseous phase in Gaussian 09. The geometry of all molecules under investigation was determined by optimizing all geometrical variables without any symmetry constraints. The harmonic frequencies were computed from analytical derivatives for all species in order to define the minimum-energy structures. The adsorption energies, the t

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Nardi, Lucas Marcelo Cavalari. "O modelo de Hubbard unidimensional via DFT: o potencial de troca e correlação e o funcional híbrido." Universidade de São Paulo, 2016. http://www.teses.usp.br/teses/disponiveis/76/76131/tde-21102016-102918/.

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A Teoria do funcional da Densidade (DFT) é muito empregada no estudo da densidade eletrônica e energia do estado fundamental de sistemas interagente de muitos elétrons. Uma de suas desvantagens é que, apesar de formalmente exata, a DFT depende de aproximações no funcional de troca e correlação Exc[n]. Uma de suas vantagens é a possibilidade de trabalhar com a conexão adiabática, que permite conectar explicitamente o sistema interagente de interesse com uma versão não-interagente de mesma densidade. Baseado em seu escopo esta dissertação tem como objetivo tratar da DFT no modelo de Hubbard unid

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Fredriksson, Tore. "Carbon Nanotubes : A Theoretical study of Young's modulus." Thesis, Karlstads universitet, Fakulteten för hälsa, natur- och teknikvetenskap (from 2013), 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-32351.

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Carbon nanotubes have extraordinary mechanical, electrical, thermal andoptical properties. They are harder than diamond yet exible, have betterelectrical conductor than copper, but can also be a semiconductor or evenan insulator. These ranges of properties of course make carbon nanotubeshighly interesting for many applications. Carbon nanotubes are already usedin products as hockey sticks and tennis rackets for improving strength and exibility. Soon there are mobile phones with exible screens made fromcarbon nanotubes. Also, car- and airplane bodies will probably be mademuch lighter and strong

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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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Shojaee, Kambiz. "Fundamental aspects of ammonia oxidation on cobalt oxide catalysts." Thesis, The University of Sydney, 2014. http://hdl.handle.net/2123/13657.

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The current thesis deals with the ammonia oxidation on cobalt oxide catalyst at the molecular level. The catalytic oxidation of ammonia to NO is crucial in the industrial process of nitric acid production. Cobalt oxide catalysts are being used together with platinum gauzes to reduce the production cost and emission of greenhouse gas N2O. However, the fundamentals of ammonia oxidation on cobalt oxides are not known. This thesis aims to provide insights into our fundamental understanding of ammonia oxidation on Co3O4 surfaces. The performance of cobalt oxide catalysts in the oxidation of NH3 str

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Nelson, Lance Jacob. "Cluster Expansion Models Via Bayesian Compressive Sensing." BYU ScholarsArchive, 2013. https://scholarsarchive.byu.edu/etd/4032.

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The steady march of new technology depends crucially on our ability to discover and design new, advanced materials. Partially due to increases in computing power, computational methods are now having an increased role in this discovery process. Advances in this area speed the discovery and development of advanced materials by guiding experimental work down fruitful paths. Density functional theory (DFT)has proven to be a highly accurate tool for computing material properties. However, due to its computational cost and complexity, DFT is unsuited to performing exhaustive searches over many cand

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Tuma, Christian. "A QM/QM hybrid method for MP2/Plane-Wave-DFT studies of extended systems." Doctoral thesis, [S.l.] : [s.n.], 2006. http://deposit.ddb.de/cgi-bin/dokserv?idn=983810583.

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Turelli, Michele. "Combined MD/DFT protocol for the simulation of molecular materials for organic solar cells." Doctoral thesis, Università degli studi di Trento, 2021. http://hdl.handle.net/11572/294003.

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In much of the literature about organic photovoltaics, the topic is framed within the current landscape of energy production and the research on these materials is cited as a possible solution to the energy crisis looming ahead. Despite being the most frequent, this is by no means the only perspective that can be offered. Indeed, the same research may also be set within the larger perspective offered by the field of functional materials. These materials are usually exploited for their particular responses to electrical, magnetic and chemical stimuli and are at the basis of many technologies fu

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Turelli, Michele. "Combined MD/DFT protocol for the simulation of molecular materials for organic solar cells." Doctoral thesis, Università degli studi di Trento, 2021. http://hdl.handle.net/11572/294003.

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In much of the literature about organic photovoltaics, the topic is framed within the current landscape of energy production and the research on these materials is cited as a possible solution to the energy crisis looming ahead. Despite being the most frequent, this is by no means the only perspective that can be offered. Indeed, the same research may also be set within the larger perspective offered by the field of functional materials. These materials are usually exploited for their particular responses to electrical, magnetic and chemical stimuli and are at the basis of many technologies fu

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Lezoualc'h, Mahé. "Study of charge density waves in transition metal dichalcogenides." Electronic Thesis or Diss., université Paris-Saclay, 2025. http://www.theses.fr/2025UPASP016.

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Dans cette thèse, nous avons exploré les propriétés et le comportement des ondes de densité de charge (ODC) dans les dichalcogénures de métaux de transition. En particulier, nous nous sommes intéressés aux différents paramètres qui pourraient influencer, modifier ou nous permettre de contrôler ces phases d'ODC. Ainsi, nous avons examiné l'adsorption atomique, l'intercalation (dopage) et les changements de phases. Grâce à une approche combinant modélisation théorique et collaboration avec des équipes expérimentales, des progrès majeurs ont été accomplis dans la compréhension de la modulabilité

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Demiroglu, Ilker. "Ab Initio Studies Of Pentacene On Ag(111) Surfaces." Master's thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/2/12611425/index.pdf.

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In this work pentacene adsorption on both flat and stepped Ag(111) surfaces were investigated by using Density Functional Theory within Projected Augmented Wave method. On the flat Ag(111) surface favorable adsorption site for a single pentacene molecule was determined to be the bridge site with an angle of 60&amp<br>#9702<br>between pentacene molecular long axis and [011] lattice direction. Potential energy surface was found to be flat, especially along lattice directions. Diffusion and rotation barriers for pentacene on this surface were found to be smaller than 40 meV indicating the possibi

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