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Dissertations / Theses on the topic 'Hückel molecular orbital theory'

Author: Grafiati

Published: 6 September 2023

Last updated: 25 July 2025

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1

Wang, Yanbin. "Molecular Modeling Study of Oxidative Degradation of Polyperfluoroethers Catalyzed by Iron Fluoride Surfaces : An Extended Hückel Theory Approach." Thesis, University of North Texas, 1995. https://digital.library.unt.edu/ark:/67531/metadc278315/.

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Extended Hückel methods are known to be a useful tool in understanding surface phenomena. Important quantities about atoms and chemical bonds can be obtained from this computationally simple method, although caution must be exercised in interpreting the results. Application of Extended Hückel calculations to large metal clusters reveals the role of d orbitals in solids. Basic ideas of constructing model compounds have been developed. Several model systems for surface chemisorption processes are constructed in order to understand the surface catalyzed oxidative degradation of polyperfluoroether

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2

Zimmerman, Steven. "Hückel Energy of a Graph: Its Evolution From Quantum Chemistry to Mathematics." Master's thesis, University of Central Florida, 2011. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/4729.

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The energy of a graph began with German physicist, Erich Hückel's 1931 paper, Quantenttheoretische Beiträge zum Benzolproblem. His work developed a method for computing the binding energy of the pi]-electrons for a certain class of organic molecules. The vertices of the graph represented the carbon atoms while the single edge between each pair of distinct vertices represented the hydrogen bonds between the carbon atoms. In turn, the chemical graphs were represented by an n x n matrix used in solving Schrödinger's eigenvalue/eigenvector equation. The sum of the absolute values of these graph ei

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3

Haggerston, Darren. "Some studies in the gas phase using photoelectron spectroscopy." Thesis, University of Southampton, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.262155.

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4

Yu, Jenwei Roscoe. "Methane activation over molybdenum disulfide, molybdenum carbide, and silver(110). Molecular orbital theory." Case Western Reserve University School of Graduate Studies / OhioLINK, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=case1059138320.

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5

Graham, John Patrick. "Applications of molecular orbital theory in the structure, bonding and reactivity of inorganic molecules /." The Ohio State University, 1996. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487941504295077.

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6

Jen, Shu-Fen. "Oxidation and reduction of carbon monoxide and methane carbon-hydrogen bond activation: Molecular orbital theory." Case Western Reserve University School of Graduate Studies / OhioLINK, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=case1056129369.

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7

Dinsmore, David Raymond. "A model for computational undergraduate research using molecular orbital theory and a low-cost unix workstation /." Lynchburg, Va. : Liberty University, 2004. http://digitalcommons.liberty.edu.

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8

Moncrieff, D. "Application of the configuration interaction wavefunction on the study of ionisation effects." Thesis, University of Manchester, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.376583.

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9

Smith, Stephen. "Ab initio molecular orbital calculations : a comparison of theory and experiment for some current problems in chemistry." Thesis, University of Manchester, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.237282.

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10

Sonnenberg, Jason Louis. "Structure and reactivity studies of environmentally relevant actinide-containing species using relativistic density functional theory." Connect to resource, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1124308219.

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Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from second page of PDF file. Document formatted into pages; contains xxiii, 151 p.; also includes graphics (some col.). Includes bibliographical references (p. 140-151). Available online via OhioLINK's ETD Center

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11

Awad, Mohamed Khaled Hassan. "Small molecule chemisorption on metals and carbon-hydrogen and hydroxy 1 bond activation by electron hold centers: Molecular orbital theory." Case Western Reserve University School of Graduate Studies / OhioLINK, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=case1054910441.

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12

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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13

Afaneh, Akef. "Computational investigations of the electronic structure of molecular mercury compounds: ion-selective sensors." Springer International Publishing AG, 2012. http://hdl.handle.net/1993/30661.

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This thesis presents the basic concepts of electronic structure theory and the chemical properties of mercury. The theoretical foundation of DFT and the consequences of relativity are also introduced. The electronic structure of Hg(II) ions, [Hg(L)n(H2O)m]q (L = HO-, Cl-, HS-, S2-) has been studied. We show, in this thesis, that the charge transfer (that is calculated from the hard-soft-acid-base principle (Pearson’s principle)), the total NBO charge and the interaction energies are strongly correlated. Our studies indicate the effect of the solvent on the global electrophilicity, the charge t

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14

Zienert, Andreas. "Electronic Transport in Metallic Carbon Nanotubes with Metal Contacts." Doctoral thesis, Universitätsbibliothek Chemnitz, 2013. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-108205.

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The continuous migration to smaller feature sizes puts high demands on materials and technologies for future ultra-large-scale integrated circuits. Particularly, the copper-based interconnect system will reach fundamental limits soon. Their outstanding properties make metallic carbon nanotubes (CNTs) an ideal material to partially replace copper in future interconnect architectures. Here, a low contact resistance to existing metal lines is crucial. The present thesis contributes to the theory and numerical description of electronic transport in metallic CNTs with metal contacts. Different theo

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15

Viger-Gravel, Jasmine. "Characterization of Halogen Bonds with Multinuclear Magnetic Resonance in the Solid-State, X-ray Crystallography, and Quantum Chemical Calculations." Thesis, Université d'Ottawa / University of Ottawa, 2015. http://hdl.handle.net/10393/32851.

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Solid-state nuclear magnetic resonance (SSNMR) has proven to be a useful tool in the characterization of non-covalent interactions such as hydrogen bonding and cation-π interactions. In recent years, the scientific community has manifested a renewed interest towards an important class of non-covalent interaction, halogen bonding (XB), as it has applications in various fields such as crystal engineering and biological processes. This dissertation demonstrates that NMR parameters measured in the solid state are sensitive to changes in electronic structure, which are caused by halogen bonds.

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16

Fuchs, Florian. "Feldeffekttransistoren auf Basis von Kohlenstoffnanoröhrchen: Vergleich zwischen atomistischer Simulation und Bauelementesimulation." Master's thesis, Universitätsbibliothek Chemnitz, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-157276.

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Kohlenstoffnanoröhrchen (CNTs) sind vielversprechende Kandidaten für neuartige nanoelektronische Bauelemente, wie zum Beispiel Transistoren für Hochfrequenzanwendungen. Simulationen CNT-basierter Bauelemente sind dabei unverzichtbar, um deren Anwendungspotential und das Verhalten in Schaltungen zu untersuchen. Die vorliegende Arbeit konzentriert sich auf einen Methodenvergleich zwischen einem atomistischen Ansatz basierend auf dem Nichtgleichgewichts-Green-Funktionen-Formalismus und einem Modell zur numerischen Bauelementesimulation, welches auf der Schrödinger-Gleichung in effektiver-Massen-N

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17

Coulaud, Esther. "Analyse théorique de l'interaction d'échange magnétique : effets de solvant et décomposition." Thesis, Aix-Marseille, 2012. http://www.theses.fr/2012AIXM4740.

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La Théorie de la Fonctionnelle de la Densité (DFT) combinée avec le formalisme de la Symétrie Brisée (BS) est aujourd'hui très utilisée dans le domaine du magnétisme moléculaire pour le calcul des constantes d'échange magnétique. Dans le but d'améliorer la compréhension des contributions qui participe à l'interaction d'échange caractérisant les systèmes magnétiques, nous avons mené une étude théorique systématique basée sur l'étude de deux types de modèles. Ces complexes binucléaires de cuivre(II) reliés par divers groupements pontant de type hydroxo, azoture, et chloro, ainsi que des bis-nitr

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18

Coulaud, Esther. "Analyse théorique de l'interaction d'échange magnétique : effets de solvant et décomposition." Electronic Thesis or Diss., Aix-Marseille, 2012. http://www.theses.fr/2012AIXM4740.

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La Théorie de la Fonctionnelle de la Densité (DFT) combinée avec le formalisme de la Symétrie Brisée (BS) est aujourd'hui très utilisée dans le domaine du magnétisme moléculaire pour le calcul des constantes d'échange magnétique. Dans le but d'améliorer la compréhension des contributions qui participe à l'interaction d'échange caractérisant les systèmes magnétiques, nous avons mené une étude théorique systématique basée sur l'étude de deux types de modèles. Ces complexes binucléaires de cuivre(II) reliés par divers groupements pontant de type hydroxo, azoture, et chloro, ainsi que des bis-nitr

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19

Perumalla, Sravanakumar D. "Investigations on the Pi Distortivity Problem and On the Use of Single Atom Thick Layers as Filters." Thesis, 2020. https://etd.iisc.ac.in/handle/2005/4384.

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It has traditionally been believed that pi-electrons stabilize the D6h structure of benzene. However, this was questioned both using theoretical arguments, as well as circumstantial, experimental evidence. The theoretical arguments have all been based upon the partitioning of the total energy into the sigma- and pi- parts. This partitioning is not unique, the conclusions can be questioned.[1] We suggest an alternative approach based on the forces, calculated using the Hellmann-Feynman theorem. The partitioning of forces into their sigma and pi components is unique and can be used to analyze th

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20

Su, Wei-Lin, and 蘇煒林. "Theoretical Study of Molecular Orbital of Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory." Thesis, 2006. http://ndltd.ncl.edu.tw/handle/52411023164031111269.

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碩士<br>國立成功大學<br>化學系碩博士班<br>94<br>The photophysical properties of a series of cyclometalated Ir(III) complexes Ir(ppy)2(CN)2- (1), Ir(ppy)2(NCS)2- (2), and Ir(ppy)2(NCO)2- (3) (where ppy = 2-phenyl pyridine, CN = cyanide, NCS = isothiocyanate, and NCO = isocyanate) have been reported. It is concluded that time-dependent density functional theory (TD-DFT) calculations supply theoretical interpretation of the triplet excited states and the nature of photophysical behaviors reported in literature. Combined with conductive polarizable continuum model (CPCM) the calculations are valid in examining t

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21

Zienert, Andreas. "Electronic Transport in Metallic Carbon Nanotubes with Metal Contacts." Doctoral thesis, 2012. https://monarch.qucosa.de/id/qucosa%3A19863.

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The continuous migration to smaller feature sizes puts high demands on materials and technologies for future ultra-large-scale integrated circuits. Particularly, the copper-based interconnect system will reach fundamental limits soon. Their outstanding properties make metallic carbon nanotubes (CNTs) an ideal material to partially replace copper in future interconnect architectures. Here, a low contact resistance to existing metal lines is crucial. The present thesis contributes to the theory and numerical description of electronic transport in metallic CNTs with metal contacts. Different theo

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