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Dissertations / Theses on the topic 'Molecular orbital'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Luth, Karl William. "Total energy and molecular orbital analysis of organometallic compounds using the Fenske-Hall molecular orbital method /." The Ohio State University, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487687485808537.

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2

Farnworth, Kevin J. "Molecular orbital studies of inorganic framework structures." Thesis, University of Manchester, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.245167.

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3

Agrafiotis, Dimitris. "Molecular orbital studies of dihydrogen transfers and other reactions." Thesis, Imperial College London, 1988. http://hdl.handle.net/10044/1/46930.

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4

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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5

Rajyaguru, I. H. "Molecular orbital studies of the benzilic acid and other rearrangements." Thesis, Imperial College London, 1987. http://hdl.handle.net/10044/1/47759.

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6

Krajewska, Aleksandra [Verfasser], and Hidenori [Akademischer Betreuer] Takagi. "Spin-orbital entanglement and molecular orbital formation in 4d and 5d transition metal oxides / Aleksandra Krajewska ; Betreuer: Hidenori Takagi." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2020. http://d-nb.info/1238076246/34.

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7

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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8

Saha, Saumitra. "Spectral and orbital based analyses of interactions in some biomolecules /." Swinburne Research Bank, 2008. http://hdl.handle.net/1959.3/46099.

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Thesis (Ph. D.)--Swinburne University of Technology, Centre for Molecular Simulation - 2008.<br>Dissertation submitted in fulfilment of requirements for the degree Doctor of Philosophy, Centre for Molecular Simulation, Swinburne University of Technology, 2008. Typescript. Includes bibliographical references (p. 188-218).

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9

Novo-Gradac, Kevin J. "Molecular orbital studies of metal-metal bonding in bimetallic organoactinide compounds /." The Ohio State University, 1989. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487672245901741.

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10

Bonnet, Marie-Laure, Vincent Robert, Masahisa Tsuchiizu, Yukiko Omori, and Yoshikazu Suzumura. "Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3." American Institute of Physics, 2010. http://hdl.handle.net/2237/14165.

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11

Hamada, Tomoyuki. "Ab Initio Molecular Orbital Study of Nonlinear Optical Materials for Optoelectronics Applications." Kyoto University, 1998. http://hdl.handle.net/2433/182321.

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12

Costa, Edson Barbosa da. "Aplicação da química quântica ao estudo de um grupo de moléculas antihistamínicas H3." Universidade de São Paulo, 2010. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-23042010-093424/.

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Nesta tese foi estudado um grupo de 28 compostos não-imidazólicos antagonistas do receptor H3 através de cálculos de orbitais moleculares utilizando os métodos de química quântica Austin Model 1, Hartree-Fock-Roothaan e Teoria do Funcional da Densidade com o objetivo de investigar possíveis relações entre descritores eletrônicos teóricos e as afinidades ligantes experimentais desses compostos (pKi). Observou-se nos resultados obtidos que as energias dos orbitais FERMOs (Frontier Effective-for-Reaction Molecular Orbitals) apresentam melhor correlação com os valores de pKi do que as energias do

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13

Bhambri, Sameer. "Ruthenium arene poly(pyrazolyl)borates and methanes : synthesis, reactivity and molecular orbital calculations." Thesis, University College London (University of London), 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.300010.

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14

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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15

Gatter, Michael George. "Molecular orbital studies on the reactivity of organometallic hydride complexes and related species /." The Ohio State University, 1985. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487261919110337.

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16

Lindsay, Curtis George. "Purely ionic and molecular orbital modelings of the bonding in mineral crystal structures." Diss., Virginia Polytechnic Institute and State University, 1988. http://hdl.handle.net/10919/53573.

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The modified electron gas (MEG) model has been used to generate ionic model CaCO₃ crystals in the calcite, aragonite, diopside, and perovskite structure types. For calcite and aragonite, the model predicts shorter CO bonds and larger bulk moduli than observed. Modeling of the thermochemistry of CaCO₃ does not reproduce the observed thermochemistry even qualitatively. The model predicts that the hypothetical diopside structure type is the most stable form CaCO₃ among the four structure types. These discrepancies may illustrate the significance of CO bond covalency in determining the physico-che

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17

Giacomolli, Diego de Assis. "Funções que aproximam expoentes ótimos de orbitais tipo-slater de átomos em moléculas." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2012. http://hdl.handle.net/10183/55448.

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Foram determinadas funções de variáveis como o número atômico e elementos da matriz de densidade que aproximam expoentes variacionalmente otimizados de bases mínimas de orbitais tipo-Slater de átomos em moléculas. Um dos conjuntos de funções corresponde à inclusão de correlação eletrônica (MP2) e potencial efetivo de caroço. No outro conjunto, tais efeitos não foram incluídos. Para a otimização variacional, foram utilizadas cerca de 400 moléculas, contendo átomos do hidrogênio ao argônio, cerca de 2200 expoentes (com potencial efetivo de caroço), e cerca de 3600 expoentes (sem potencial efetiv

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18

Yasuda, Koji, and Daisuke Yamaki. "The extension of the fragment molecular orbital method with the many-particle Green's function." American Institute of Physics, 2006. http://hdl.handle.net/2237/8739.

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19

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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20

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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21

Villanueva, Martha A. "Structures of small organic cluster ions computed using self-consistent field semiempirical molecular orbital methods." Thesis, Georgia Institute of Technology, 1992. http://hdl.handle.net/1853/30323.

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22

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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23

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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24

Kevorkiants, Rouslan. "Linear scaling conjugate gradient density matrix search: implementation, validation, and application with semiempirical molecular orbital methods." [S.l. : s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=968547028.

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25

Hoffmann, Michael. "Frenkel and Charge-Transfer Excitons in Quasi-One-Dimensional Molecular Crystals with Strong Intermolecular Orbital Overlap." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2000. http://nbn-resolving.de/urn:nbn:de:swb:14-994680323218-86403.

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We present a theoretical and experimental study on the lowest electronically excited states in quasi-one-dimensional molecular crystals. The specific calculations and the experiments are performed for the model compounds MePTCDI (N-N'-dimethylperylene-3,4:9,10-dicarboximide) and TCDA(3,4:9,10-perylenetetracarboxylic dianhydride). The intermolecular interactions between nearest neighbors are quantum chemically analyzed on the basis of semi-empirical (ZINDO/S) Hartree-Fock calculations and a singly excited configuration interaction scheme. Supermolecular dimer states are projected onto a basis s

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26

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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27

Kayi, Hakan. "Parameterization of the AM1 semiempirical molecular orbital method for the first-row transition metals and other elements." kostenfrei, 2009. http://d-nb.info/1000061620/34.

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28

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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29

Maloney, Suzanne Caroline Feke. "Spectral and electrochemical studies of 1,4-dihydrazinophthalazine based ligands and complexes and molecular orbital studies of polymolybdates." Case Western Reserve University School of Graduate Studies / OhioLINK, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=case1054824143.

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30

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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31

Nelson, Michael R. Jr. "Ab initio molecular orbital studies: Rydberg states of H₄ barriers to internal rotation studies binding of CO₂ to carbonyl groups isoprene and ozone complexes." Diss., Georgia Institute of Technology, 1998. http://hdl.handle.net/1853/30278.

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32

Shiller, Paul Joseph. "Reactions of methanol and carbon monoxide on ad-atom modified platinum(111) and molybdenum(110) surfaces: Molecular orbital study." Case Western Reserve University School of Graduate Studies / OhioLINK, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=case1055946339.

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33

Lindgren, Joseph B. "Orbital Stability Results for Soliton Solutions to Nonlinear Schrödinger Equations with External Potentials." UKnowledge, 2017. http://uknowledge.uky.edu/math_etds/46.

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For certain nonlinear Schroedinger equations there exist solutions which are called solitary waves. Addition of a potential $V$ changes the dynamics, but for small enough $||V||_{L^\infty}$ we can still obtain stability (and approximately Newtonian motion of the solitary wave's center of mass) for soliton-like solutions up to a finite time that depends on the size and scale of the potential $V$. Our method is an adaptation of the well-known Lyapunov method. For the sake of completeness, we also prove long-time stability of traveling solitons in the case $V=0$.

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34

Chi, Li-Jen. "Synthesis and computer-aided structural investigation of potentially photochromic spirooxazines." Thesis, Heriot-Watt University, 2000. http://hdl.handle.net/10399/564.

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35

Kubo, Hiromu. "Design and Synthesis of Helicene Derivatives with Excellent Chiroptical Properties." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263690.

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36

Fonsêca, José Erinaldo da. "Novas curvas de energia potencial universais baseadas em simples expressões da teoria do orbital molecular do ion H2+ e função deformada." reponame:Repositório Institucional da UnB, 2014. http://repositorio.unb.br/handle/10482/16946.

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Tese (doutorado)—Universidade de Brasília, Instituto de Física, Programa de Pós-Graduação em Física, 2014.<br>Submitted by Jaqueline Ferreira de Souza (jaquefs.braz@gmail.com) on 2014-11-19T11:42:27Z No. of bitstreams: 1 2014_JoseErinaldodaFonseca.pdf: 6873814 bytes, checksum: b3cb0fecdb27fe543524107fb20f07dc (MD5)<br>Approved for entry into archive by Guimaraes Jacqueline(jacqueline.guimaraes@bce.unb.br) on 2014-11-19T15:01:28Z (GMT) No. of bitstreams: 1 2014_JoseErinaldodaFonseca.pdf: 6873814 bytes, checksum: b3cb0fecdb27fe543524107fb20f07dc (MD5)<br>Made available in DSpace on 2014-11-19T15

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37

Costa, Marcello Ferreira da. "Dinâmica molecular de sistemas iônicos poliatômicos: modelos polarizável e não-polarizável." Universidade de São Paulo, 2005. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-30062016-150459/.

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Simulações de sais de carbonato fundidos pelo método de Dinâmica Molecular (MD) foram efetuadas com o modelo polarizável de cargas flutuantes (FC). O modelo de cargas flutuantes implementa os efeitos de polarização pelo método de Lagrangiano estendido, onde as variáveis extras são as próprias cargas parciais do íon poliatômico. O modelo FC foi parametrizado por meio de cálculos ab inito, aplicado ao ânion carbonato. Cálculos de Química Quântica ab initio foram utilizados para corroborar o modelo proposto para o ânion carbonato. Os sistemas investigados consistem em misturas de carbonatos alcal

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38

Falceto, Palacín Andrés. "Estudio teórico de enlaces no clásicos." Doctoral thesis, Universitat de Barcelona, 2016. http://hdl.handle.net/10803/400861.

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En esta tesis se abordan diferentes problemas químicos relacionados con situaciones inusuales de enlace en moléculas. Para algunos de estos problemas se ha aplicado el análisis de pseudosimetría de los orbitales moleculares, que aporta una forma elegante y eficiente de analizar la mezcla de los orbitales moleculares tras la pérdida de simetría. Así pues, el análisis de las propiedades de pseudosimetría de los orbitales moleculares nos ha permitido definir de forma rigurosa conceptos hasta ahora ambiguos como pseudosimetría, simetría aproximada y cuasisimetría, así como describir de forma cuant

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39

Passos, Edmilson Ricelli dos. "Compreendendo a influência da titânia no processamento da alumina eletrofundida marrom e sua caracterização para aplicações abrasivas." Universidade Federal de São Carlos, 2014. https://repositorio.ufscar.br/handle/ufscar/922.

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Made available in DSpace on 2016-06-02T19:12:36Z (GMT). No. of bitstreams: 1 5954.pdf: 27474055 bytes, checksum: eef4b5cada1fec33f5da8c25513efc8d (MD5) Previous issue date: 2014-01-28<br>Motivated by increased consumption of abrasive grains and the need of the abrasive market to develop roughing, polishing and increasiling efficient cutting tools, this work aimed to understand the influence of titania in obtaining "blue fired" fused aluminum oxide. This is a material obtained from the brown fused aluminum oxide, which is subjected to a heat treatment and consequently gets higher physical pro

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40

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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41

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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42

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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43

Nguyen, Thi Ai Nhung. "Transition metal complexes of NHE ligands [(CO)4W-{NHE}] with E = C – Pb as tracers in environmental study: structures, energies, and natural bond orbital of molecular interaction." Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-190482.

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Quantum chemical calculations at BP86/TZVPP//BP86/SVP have been carried out for the Nheterocylic carbene and analogues complexes (tetrylene) [(CO)4W-NHE] (W4-NHE) with E = C – Pb. The tetrylene complexes W4-NHE possess end-on-bonded NHE ligands (E = C, Si), while for E = Ge and Sn, they possess slightly side-on-bonded ligands. The strongest side-on-bonded ligand when E = Pb has a bending angle of 102.9°. The trend of the bond dissociations energies (BDEs) for the W-E bond is W4-NHC > W4-NHSi > W4-NHGe > W4-NHSn > W4-NHPb. Analysis of the bonding situation suggests that the NHE liga

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44

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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45

Lind, Per. "Organic and organometallic compounds for nonlinear absorption of light." Doctoral thesis, Umeå : Department of Chemistry, Umeå University, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-965.

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46

Nguyen, Thi Ai Nhung. "Transition metal complexes of NHE ligands [(CO)4W-{NHE}] with E = C – Pb as tracers in environmental study: structures, energies, and natural bond orbital of molecular interaction: Research article." Technische Universität Dresden, 2014. https://tud.qucosa.de/id/qucosa%3A29086.

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Quantum chemical calculations at BP86/TZVPP//BP86/SVP have been carried out for the Nheterocylic carbene and analogues complexes (tetrylene) [(CO)4W-NHE] (W4-NHE) with E = C – Pb. The tetrylene complexes W4-NHE possess end-on-bonded NHE ligands (E = C, Si), while for E = Ge and Sn, they possess slightly side-on-bonded ligands. The strongest side-on-bonded ligand when E = Pb has a bending angle of 102.9°. The trend of the bond dissociations energies (BDEs) for the W-E bond is W4-NHC > W4-NHSi > W4-NHGe > W4-NHSn > W4-NHPb. Analysis of the bonding situation suggests that the NHE ligands in W4-NH

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47

Cognee, Kevin. "Hybridization of open photonic resonators." Thesis, Bordeaux, 2020. http://www.theses.fr/2020BORD0002.

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Le contrôle de l'interaction entre la lumière et la matière est d'une importance capitale dans de nombreuses technologies modernes, avec des applications allant de la détection, aux télécommunications et à l'information quantique. Les résonateurs nanophotoniques permettent d'améliorer cette interaction par le confinement et le stockage du champ lumineux.Cette thèse étudie l'hybridation des modes propres des nano et microrésonateurs, et en particulier les propriétés de résonateurs hybrides composés d'une cavité diélectrique et de nanoantennes plasmoniques. Les résonateurs photoniques présentent

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48

Pontillon, Yves. "Étude de la densité de spin de composés magnétiques moléculaires par diffraction de neutrons polarisés." Université Joseph Fourier (Grenoble ; 1971-2015), 1997. http://www.theses.fr/1997GRE10220.

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Au cours de ce travail, nous avons applique la technique de la diffraction de neutrons polarises a l'etude de la densite de spin dans des composes magnetiques moleculaires. Nous avons tout d'abord etudie deux nitronyl nitroxydes presentant une structure en chaine via des liaisons hydrogenes : la densite de spin est majoritairement localisee dans une orbitale antiliante * construite sur les fonctions 2#p des atomes d'azote et d'oxygene des groupes nitroxydes. Par ailleurs, nous avons mis en avant le role primordial des liaisons hydrogenes dans le couplage ferromagnetique intermoleculaire, role

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49

Whittington, B. I. "Orbital interactions in cyclic molecules." Thesis, University of Canterbury. Chemistry, 1988. http://hdl.handle.net/10092/7819.

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Reaction of endo-tricyclo[3.2.1.0²,⁴]octane (oct-6-ene), 2-methyl-endo-tricyclo[3.2.1.0²,⁴]octane (oct-6-ene) and exo-tricyclo[3.2.1.0²,⁴]octane (oct-6-ene) with selected electrophiles are examined. Electrophilic attack at the cyclopropane ring occurs with inversion and this has been rationalised from a consideration of HOMO/LUMO interactions, and in particular, the secondary orbital interactions of the LUMO of the electrophile with the sigma framework in the HOMO. Protonation of a cyclopropane occurs with substantial positive charge development in the transition state and this dictates that

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50

Küchler, Rony [Verfasser], Gerold [Akademischer Betreuer] Wefer, and Gesine [Akademischer Betreuer] Mollenhauer. "A revised orbital forcing concept of West African climate and vegetation variability during the Pliocene and the Last Glacial cycle: Molecular isotopic approach and proxy calibration / Rony Küchler. Gutachter: Gerold Wefer ; Gesine Mollenhauer. Betreuer: Gerold Wefer." Bremen : Staats- und Universitätsbibliothek Bremen, 2015. http://d-nb.info/1073967999/34.

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