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Dissertations / Theses on the topic 'Transition State Structure (TS)'

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Published: 4 June 2021

Last updated: 1 February 2022

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1

Kinal, Armagan. "Theoretical Investigation Of Unimolecular Reactions Of Cyclic C5h6 Compounds By Ab Initio Quantum Chemical Methods." Phd thesis, METU, 2004. http://etd.lib.metu.edu.tr/upload/12605124/index.pdf.

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Thermodynamic stabilities of eighteen cyclic C5H6 isomers were explored computationally both on singlet and triplet state potential energy surfaces (PES). All isomers have singlet ground states except for bicyclo[2.1.0]pent-5-ylidene (B5) having no stable geometry on the singlet C5H6 PES. Cyclopenta-1,3-diene (M1) is the most stable cyclic C5H6 isomer while cyclopent-1,4-diylidene is the least stable one among all. Cyclopenta-1,2-diene (M2) and cyclopentyne (M3) have biradical characters of 46.9 and 21.5%, respectively. Seven unimolecular isomerization reactions occurring among several of the

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2

Andreescu, Florentina Carmen. "Transition, Nation, State, and Structure of Fantasy." Scholarly Repository, 2010. http://scholarlyrepository.miami.edu/oa_dissertations/413.

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This research aims to make evident the importance of films serving as a relevant arena for political struggles within a society, struggles that concern highly important concepts such as the nation and the state. This goal is accomplished by building upon the theory of cinematic nationhood and using the method of relational constructivism combined with insight from Lacanian psychoanalytic theory. The research regards films as forms of communication as well as forms of fantasy. The case this research focuses on is Romania. The case was selected because for a certain period of time the myths of

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3

Buda, Corneliu. "De novo prediction of the ground state structure of transition metal complexes." Thesis, University of North Texas, 2004. https://digital.library.unt.edu/ark:/67531/metadc4669/.

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One of the main goals of computational methods is to identify reasonable geometries for target materials. Organometallic complexes have been investigated in this dissertation research, entailing a significant challenge based on transition metal diversity and the associated complexity of the ligands. A large variety of theoretical methods have been employed to determine ground state geometries of organometallic species. An impressive number of transition metals entailing diverse isomers (e.g., geometric, spin, structural and coordination), different coordination numbers, oxidation states and va

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4

Xu, Ting. "Sources of Organizational Inequalities: Wage Differentials Across State-Owned Enterprises during China's Transition." The Ohio State University, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=osu1400857086.

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5

Higgitt, Catherine L. "NMR studies of arene transition metal complexes : structure, dynamics and reactivity." Thesis, University of York, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.298537.

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6

Dusinberre, Kelly Jean. "Understanding the Allosteric Transition in Escherichia coli Aspartate Transcarbamoylase through a Novel R-State Structure." Thesis, Boston College, 2005. http://hdl.handle.net/2345/482.

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Thesis advisor: Evan R. Kantrowitz<br>A full understanding of an enzyme's catalytic mechanism and a crystal structure representative of its in vivo form are powerful tools in computational drug screening and design. In the case of aspartate transcarbamoylase (ATCase), an allosteric enzyme, the mechanism and allosteric transition are still being explored. The crystallization of the ATCase mutant Asp236 to alanine, a T-state destabilized mutant, in the presence of phosphonoacetamide (PAM) by microdialysis was successful at pH 5.7. The enzyme crystallized in the R-state in the presence of only on

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7

George, Sijo. "Simulation numérique directe de la transition laminaire turbulent sur un hydrofoil flexible." Thesis, Ecole centrale de Nantes, 2021. http://www.theses.fr/2021ECDN0010.

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Dans cette thèse, les vibrations induites par la transition laminaire turbulent sur un hydrofoil NACA66 à un nombre de Reynolds Re=450 000 sont étudiées. Des simulations numériques directes (DNS) sont mises en place afin de prédire un écoulement de couche limite incompressible, qui sont couplées avec un hydrofoil en mouvement de rotation libre. Ainsi, un couplage fluide structure de type implicite est développé dans le code Nek5000. Du fait du caractère très amont de cette méthode, de nombreux cas de validations sont effectués, menant au cas des vibrations induites par la transition. Ensuite,

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8

Bhosekar, Gaurav Vikram [Verfasser]. "Inorganic solid state aspects of coordination polymers : synthesis, structure and properties of new transition metal complexes / Gaurav Vikram Bhosekar." Kiel : Universitätsbibliothek Kiel, 2009. http://d-nb.info/1019813210/34.

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9

Cornish, Simon Lee. "A solid state laser system for high resolution spectroscopy of the 1S-2S transition in muonium." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.297937.

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10

Saito, Ken. "Theoretical Studies on Electronic Excited States of Transition Metal Complexes: Explanation and Understanding Based on Molecular Geometries and Electronic Structures." 京都大学 (Kyoto University), 2012. http://hdl.handle.net/2433/161018.

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11

Hamm, Patrick. "Food Production during the Transition to Capitalism: A Comparative Political Economy of Russia and China." Thesis, Harvard University, 2012. http://dissertations.umi.com/gsas.harvard:10406.

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The principal analytical objective of this dissertation is the assessment of changes in the political economy of food production during the transition from socialism to capitalism in Russia and China. The dissertation is equally interested in the consequences of this transition for human welfare resulting from changes in the availability of food. As a conditio sine qua non for human survival, food serves as an objective yardstick for human welfare. By studying changes in the political economy of food production it is therefore possible to draw general inferences regarding the welfare implicati

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12

Hashiguchi, Ryota. "Studies on Polynuclear Metal Complexes and Low-Dimensional Mixed-Valence Halogen-Bridged Transition Metal Complexes Based on them." 京都大学 (Kyoto University), 2017. http://hdl.handle.net/2433/225426.

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13

Reisinger, Sandra A. "Synthesis and structure-property relationships in selected metal fluorides." Thesis, University of St Andrews, 2012. http://hdl.handle.net/10023/2030.

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There has been an increase in the interest in fluoride materials over the last decade. This interest has focused on multiferroic materials and kagome lattices, to name but a few areas. This thesis focuses on the synthesis and crystallographic characterisation of selected transition metal fluorides and oxyfluorides. Work is presented on the tetragonal tungsten bronze solid solutions of KₓFeF₃, where x = 0.58 and x ≈ 0.5, and the copper analogue, K₃Cu₃Fe₂F₁₅; the kagome structure of Cs₂ZrCu₃F₁₂; and hydrothermal reactions using vanadium, manganese, or molybdenum as the transition metals in the f

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14

Inagaki, Taichi. "Theoretical Study on Mechanism and Dynamics of Hydrogen Transfer Reaction." 京都大学 (Kyoto University), 2014. http://hdl.handle.net/2433/189341.

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15

Bergmann, Arno [Verfasser], Peter [Akademischer Betreuer] Strasser, and Christina [Gutachter] Roth. "On the catalytically active state and structure-activity correlations of 3d transition metal oxide catalysts for electrochemical water splitting / Arno Bergmann ; Gutachter: Christina Roth ; Betreuer: Peter Strasser." Berlin : Technische Universität Berlin, 2016. http://d-nb.info/1156012627/34.

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16

Jarecki, Brian W. "GATING OF THE SENSORY NEURONAL VOLTAGE-GATED SODIUM CHANNEL NAv1.7: ANALYSIS OF THE ROLE OF D3 AND D4 / S4-S5 LINKERS IN TRANSITION TO AN INACTIVATED STATE." Thesis, Connect to resource online, 2010. http://hdl.handle.net/1805/2119.

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Thesis (Ph.D.)--Indiana University, 2010.<br>Title from screen (viewed on April 1, 2010). Department of Pharmacology and Toxicology, Indiana University-Purdue University Indianapolis (IUPUI). Advisor(s): Theodore R. Cummins, Grant D. Nicol, Gerry S. Oxford, Andy Hudmon, John H. Schild. Includes vitae. Includes bibliographical references (leaves 232-266).

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17

Souvatzis, Petros. "Electronic Structure and Lattice Dynamics of Elements and Compounds." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8198.

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18

Meddour, Athmane. "Structure electronique d'alliages metalliques amorphes et quasicristallins : systemes binaires pdy et almn." Paris 6, 1988. http://www.theses.fr/1988PA066696.

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Etude realisee par spectroscopie optique et photoelectronique. Les echantillons sont prepares par pulverisation cathodique sous forme de couches minces. On obtient des echantillons amorphes et quasicristallins par melange ionique a partir de couches multiples. Discussion de l'evolution des spectres optiques des alliages al-mn lorsqu'on passe d'un etat cristallin ordonne a un etat quasi ordonne et enfin a un etat totalement desordonne

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19

COURROL, LILIA C. "Estudo quantitativo da luminescencia do Hosup3+ em cristais de YLF e HoLF e analise da dinamica dos processos de transferencia de energia do Ybsup3+ para os ions de Tmsup3+ e Hosup3+ em cristais." reponame:Repositório Institucional do IPEN, 1994. http://repositorio.ipen.br:8080/xmlui/handle/123456789/10388.

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Made available in DSpace on 2014-10-09T12:38:07Z (GMT). No. of bitstreams: 0<br>Made available in DSpace on 2014-10-09T14:04:34Z (GMT). No. of bitstreams: 1 05587.pdf: 8846967 bytes, checksum: 17b7ac7f1b286010165a6ac50ebcf25f (MD5)<br>Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)<br>Tese (Doutoramento)<br>IPEN/T<br>Instituto de Pesquisas Energeticas e Nucleares - IPEN/CNEN-SP<br>FAPESP:93/04231-1

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20

Chenoufi, Adel. "Structure et comportement thermodynamique des alliages métastables Ni-Ag et Al-Mn." Rouen, 1988. http://www.theses.fr/1988ROUES015.

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Etude par microscopie électronique en transmission et par diffraction de rayons X de la structure des couches minces Ni/Ag obtenues par pulvérisation cathodique. Les échantillons sont amorphes et biphasés pour une teneur de 0,5% en argent. Quand la concentration croît, la structure devient microcristalline. Préparation des couches amorphes Al Mn par pulvérisation cathodique. Obtention par irradiation électronique localisée de la phase quasicristalline décagonale T. Analyse par calorimétrie différentielle à balayage du comportement thermodynamique. Etude comparative avec d'autres alliages amorp

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21

Schneider, Wolfgang. "Struktur und elektronische Eigenschaften geordneter binärer Dünnschichtverbindungen Seltener Erden mit Übergangsmetallen." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2004. http://nbn-resolving.de/urn:nbn:de:swb:14-1098264752265-89641.

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Die vorliegende Arbeit beschäftigt sich mit der Präparation strukturell geordneter Dünnschichtverbindungen der Seltenen Erden Ce und Dy mit den Übergangsmetallen Pd, Rh, und Ni sowie der Untersuchung ihrer kristallinen und elektronischen Struktur. Die Präparation der typischerweise 10 nm starken Dünnschichten erfolgte in-situ durch Aufdampfen der Seltenerdmetalle auf einkristalline Übergangsmetallsubstrate oder alternativ durch Kodeposition der Konstituenten auf einen W(110)-Einkristall, jeweils gefolgt durch kurzzeitiges Tempern bei 400 - 1000 °C zur Einstellung der kristallinen Ordnung. Letz

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22

Prouzet, Eric. "Ordre local dans de nouvelles formes de NiPS obtenues par chimie douce et par intercalation de lithium." Grenoble 2 : ANRT, 1988. http://catalogue.bnf.fr/ark:/12148/cb37617740f.

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23

Fauxpoint, Didier. "Polymeres en peigne mesomorphes a caractere electroactif obtenus par polymerisation cationique de mesogenes polaires." Clermont-Ferrand 2, 1988. http://www.theses.fr/1988CLF21071.

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Elaboration et etude de polymeres a chaine conjuguees possedant une structure en peigne:(rc=n)::(n). Les monomeres synthetises ont une architecture chimique analogue a celle des mesogenes thermotropes classiques. Le decouplage du groupe polymerisable(cn) par rapport au "coeur aromatique" de la molecule leur confere un caractere original. La synthese du polymere necessite la complexation du monomere avec un halogenure de metal de transition. Le caractere electroactif du polymere est etudie par dopage en phase cristalline

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24

Hamou, Ahmed. "Relaxation et cristallisation d'alliages chalcogènes vitreux riches en sélenium : influence de la coordination de l'élément d'addition." Rouen, 1993. http://www.theses.fr/1993ROUES001.

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Le but du travail présenté dans cette thèse est de chercher à partir de matériaux modèles, des grandeurs ou des méthodes pouvant caractériser la structure d'un verre. Dans une première partie, nous justifierons le choix des alliages étudiés (Se, Se-As, Se-Bi et Se-Ge). Puis nous présenterons leurs structures cristallines et vitreuses, enfin nous donnerons un bref aperçu des méthodes expérimentales utilisées pour la fabrication et le contrôle des échantillons. La deuxième partie est consacrée aux résultats expérimentaux. Par les études de la relaxation et la cristallisation des alliages étudiés

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25

Zhang, Shuo. "Analysis of Phase Transitions and Crystal Structures of Novel Benzothiophene Derivatives." University of Akron / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=akron1449831649.

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26

Popuri, Srinivasa Rao. "Etude expérimentale des relations structure-propriétés et des effets de dimensionnalité dans des oxydes de cobalt et de vanadium." Phd thesis, Université Sciences et Technologies - Bordeaux I, 2012. http://tel.archives-ouvertes.fr/tel-00927123.

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Les oxydes doubles lamellaires de cobalt et les oxydes de vanadium ont récemment suscité un vifintérêt suite à la découverte de leurs propriétés thermoélectriques prometteuses. Nos efforts visentà synthétiser de nouveaux composés dérivés de ces systèmes en utilisant la synthèse à l'étatsolide, l'échange d'ions et/ou les techniques hydrothermales. Afin de moduler et d'optimiser leurscaractéristiques thermoélectriques, nous avons ajusté la composition des oxydes de cobalt grâce àdes substitutions appropriées. Au sein du dioxyde de vanadium quasi-1D, nous avons considérétrois différentes structur

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27

Guichard, Vincent. "Etude par spectrometrie raman de resonnance d'amines a l'etat de radical-cation et a l'etat triplet : contribution a l'etude des etats radicalaires et excites des derives benzeniques." Paris 6, 1988. http://www.theses.fr/1988PA066276.

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Etude structurale par spectrometrie raman de resonance des etats monocationique et triplet de quelques amines aromatiques, composes modeles de photochimie. Analyse des spectres de plusieurs especes structuralement proches. On montre que les etats ionises et triplet des benzenes substitues par des groupes mesomeres donneurs ont plusieurs points communs qui resultent d'interactions orbitalaires analogues entre le cycle benzenique et le substituant

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28

Abied, Hamid. "Etudes structurales des phases cristalline et colomnaire de cuivre." Université Louis Pasteur (Strasbourg) (1971-2008), 1987. http://www.theses.fr/1987STR13065.

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Caracterisation du polymorphisme liquide cristallin thermotrope des savons de cuivre divalent. Description de la structure des phases liquides cristallines rencontrees a haute temperature et de la phase cristalline observee a temperature ordinaire. Etude approfondie de la distribution des atomes metalliques a l'interieur des colonnes de la structure en colonnes

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29

Nabli, Hassan. "Étude par résonance magnétique nucléaire et spectroscopie Möessbauer de l'ordre local dans les alliages amorphes CO : :(x) sn::(1-x)." Nancy 1, 1987. http://www.theses.fr/1987NAN10078.

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Étude par RMN de CO**(59) et par effet Moessbauer de SN**(119) avec et sans champ appliqué. On montre que l'ordre local autour d'un CO n'est pas aléatoire. L'analyse des spectres Moessbauer indique que les sites d'étain préférentiels dans l'amorphe sont constitués par les étains au centre d'un prisme trigonal d'atomes de cobalt. Les modèles d'empilement semblent être de motifs tetrahédriques

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30

Brouder, Christian. "Contribution à l'étude des structures d'absorption X dans les solides : Application à l'amorphisation par réaction à l'état solide." Nancy 1, 1987. http://www.theses.fr/1987NAN10330.

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Étude des structures fines d'absorption X dans les solides et plus particulièrement les multicouches métalliques. Application de la spectrométrie d'absorption X à l'étude de la réorganisation structurale et de la diffusion dans les multicouches ND/FE, CO/SN et CE/NI. Description, dans l'approximation à un électron, des approches actuelles du problème de l'absorption X (fonction d'onde, fonction de green, structure de bande)

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31

Bréant, Christian. "Développement de lasers infrarouges accordables de haute pureté spectrale : application à la spectroscopie hyperfine des molécules HF et SF(6)." Paris 13, 1985. http://www.theses.fr/1985PA132010.

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Les développements de deux spéctromètres de saturation à ultra-haute résolution dans le domaine infrarouge, l'un dans la région spectrale 9-12 mu m et l'autre accordable de 2,3 a 3,2 mu m sont exposés en detail. La stabilisation en fréquence d'un laser à CO(2) conventionnel ou guide d'ondes au niveau de la dizaine de hertz ainsi que l'obtention d'une stabilité meilleure que 1 khz pour le laser à centres colores soulignent le role cle de ces oscillateurs dans la chaine de raccordement de fréquence de l'horloge à cesium vers le domaine visible. L'étude des interactions hyperfines est presentée d

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32

Hliwa, Mohamed. "Traitement simplifie des interactions moleculaires en chimie quantique." Toulouse 3, 1988. http://www.theses.fr/1988TOU30038.

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Calculs ab initio sur le systeme hautement degenere cr h: mise en evidence d'un fort couplage entre etats ioniques et neutres et analyse des fonctions d'onde dans une description diabatique. Proposition d'une methode perturbative pour calcul des energies de dispersion entre un systeme versatil a (decrit dans une grande base) et un systeme quasi passif b (traite a l'approximation en coeur gele et caracterise par sa polarisabilite); calcul scf + ci de (a + b gele), du champ electrique exerce par a sur b, et de ses fluctuations, a l'aide d'un hamiltonien effectif; application a l'etude des courbe

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Schmidt, Marek Wojciech, and Marek Schmidt@rl ac uk. "Phase formation and structural transformation of strontium ferrite SrFeOx." The Australian National University. Research School of Physical Sciences and Engineering, 2001. http://thesis.anu.edu.au./public/adt-ANU20020708.190055.

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Non-stoichiometric strontium iron oxide is described by an abbreviated formula SrFeOx (2.5 ≤ x ≤ 3.0) exhibits a variety of interesting physical and chemical properties over a broad range of temperatures and in different gaseous environments. The oxide contains a mixture of iron in the trivalent and the rare tetravalent state. The material at elevated temperature is a mixed oxygen conductor and it, or its derivatives,can have practical applications in oxygen conducting devices such as pressure driven oxygen generators, partial oxidation reactors in electrodes for solid oxide fuel cells (SOFC).

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34

Lin, Fanghui, and 林芳慧. "Korea's Foreign Policy in Transition :The Shaping of State Behavior under Culture Structure." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/86858135354364101917.

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碩士<br>國立中正大學<br>戰略暨國際事務研究所<br>99<br>The history of the Korean nation inhabited on the Korea Peninsula can be traced back to the ancient times. During the long time, they have created unique culture with distinctive national identity. As the Korea Peninsula is geographically surrounded by the strong powers of the region, there have been frequent invasions and oppressions from external forces since ancient Korean period. The historical and geographical backgrounds both took significant parts in the shape of national identity of the Koreans. Modern norms and institutions such as political democra

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35

Morales, Christine M. "Transition metal and excited state electronic structure calulations employing a localized bonding perspective." 2005. http://catalog.hathitrust.org/api/volumes/oclc/62308447.html.

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"Planned city, shrinking state: Ciudad Guayana's state-led industrialization and its transition to the neoliberal model." Tulane University, 2002.

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The 'Washington Consensus' over Neoliberal reform has fallen significantly short of a consensus, at least among some Latin American nations maintaining vestiges of state-led development strategies. Instead, this study shows how Venezuela is fashioning a 'hybrid' strategy, incorporating elements of statist theories of regional development with free market principles of economic reform such as privatization and decentralization. It examines the extent neoliberal principles have been adopted, assesses the social impacts of different approaches to development, and uncovers social and political for

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Lan, Tsai Tien, and 籃采典. "Correlation between solution structure and phase transition behavior in the bulk state of conjugated polymer." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/11880946359897630020.

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碩士<br>國立清華大學<br>化學工程學系<br>104<br>It is known that the solution structure of conjugated polymers may have great impact on the self-assembly behavior and structure in the subsequently cast film due to memory effect. In this study, we investigate the effect of aging the solution on the crystallization kinetics of P3HT and PBTTT-C14 in the subsequently cast film. P3HT was dissolved in chlorobenzene (CB) and tetrahydrofuran (THF), where CB is a better solvent than THF, to form macroscopically homogeneous solutions. The resultant solutions were then allowed to age for different time periods at roo

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38

Mahesh, R. "Solid State Chemistry Of Transition Metal Oxides With Fascinating Properties." Thesis, 1996. http://etd.iisc.ernet.in/handle/2005/1947.

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Abbott, Heather Lynn. "Microcanonical transition state theory at surfaces : closing the nonequilibrium gap between surface science, catalysis, and electronic structure theory /." 2007. http://wwwlib.umi.com/dissertations/fullcit/3280002.

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Philion, Stephen E. "The discourse of workers democracy in China as a terrain of ideological struggle in the moment of transition from state socialism." 2004. http://proquest.umi.com/pqdweb?index=1&did=765924121&SrchMode=1&sid=1&Fmt=2&VInst=PROD&VType=PQD&RQT=309&VName=PQD&TS=1233712301&clientId=23440.

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Pal, Banabir. "Electronic and Magnetic Structures of Some Selected Strongly Correlated Systems." Thesis, 2016. http://hdl.handle.net/2005/2970.

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Transition metal oxides and chalcogenides are an ideal platform for demonstrating and investigating many interesting electronic phases of matter. These phases emerge as a result of collective many body interactions among the electrons. The omnipresent electron, depending on its interaction with other electrons and with the underlying lattice, can generate diverse phases of matter with exotic physical properties. The ultimate objective of Materials Science is to provide a complete microscopic understanding of these myriad electronic phases of matter. A proper understanding of the collective qua

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Rourke, Patrick Michael Carl. "Electronic States of Heavy Fermion Metals in High Magnetic Fields." Thesis, 2009. http://hdl.handle.net/1807/17825.

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Heavy fermion metals often exhibit novel electronic states at low temperatures, due to competing interactions and energy scales. In order to characterize these states, precise determination of material electronic properties, such as the Fermi surface topology, is necessary. Magnetic field is a particularly powerful tool, since it can be used as both a tuning parameter and probe of the fundamental physics of heavy fermion compounds. In CePb3, I measured magnetoresistance and torque for 23 mK ≤ T ≤ 400 mK, 0 T ≤ H ≤ 18 T, and magnetic field rotated between the (100), (110), and (111) directions

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