Rozprawy doktorskie: „J-couplings”

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Sanz, Camacho Paula. "Synthetic, spectroscopic and structural studies of chalcogen peri-substituted heterocycles : a solid-state NMR perspective". Thesis, University of St Andrews, 2016. http://hdl.handle.net/10023/15854.

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Chalcogen-containing materials are an area of increasing interest for spintronic applications. The synthesis, structures and reactivity of these novel compounds are normally studied by solution-state nuclear magnetic resonance (NMR) spectroscopy, density functional theory (DFT) calculations and single-crystal X-ray diffraction. In this thesis, a range of chalcogen-containing heterocycles has been explored, focussing on the solid-state nature and exploring the bulk samples. Therefore, all materials were studied by powder X-ray diffraction and solid-state NMR, in addition to conventional solution-state NMR and single-crystal X-ray diffraction. DFT calculations were also used to interpret the solid-state NMR spectra and to gain insight into the NMR parameters. In the first chapter of results, a series of mixed Te, Se acenaphthenes is investigated. 77Se and 125Te NMR parameters are explored to determine whether changes in the Te aryl-group have an impact on the local environments of both nuclei. Dynamics and the requirement to consider relativistic effects for calculations of NMR parameters of heavy atoms is discussed. In the second results chapter, a series of novel P-S and P-Se six-membered heterocycles are described in terms of their synthesis, reactivity, and 31P and 77Se local environments. We observed and measured some unusual “through-space” couplings that occur between molecules and which mechanism and pathways are supported by DFT calculations. In the third results chapter, these heterocycles are oxidised with O, S and Se and the NMR parameters are discussed in terms of the structure. Polymorphism, phase transitions and weak interactions are some of the phenomena present in these novel compounds. This thesis demonstrated that solid-state NMR is a very good probe to study Se- and Te-containing materials.

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Green, Timothy Frederick Goldie. "Prediction of NMR J-coupling in condensed matter". Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:39ee4a7c-58f9-49fa-b14c-16bc03141e53.

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Nuclear magnetic resonance (NMR) is a popular spectroscopic method and has widespread use in many fields. Recent developments in solid-state NMR have increased interest in experiment and, alongside simultaneous developments in computational theory, have led to the field dubbed 'NMR crystallography.' This is a suite of methodologies, complementing the capabilities of other crystallographic methods in the determination of atomic structure, especially when large crystals cannot be made and when exploring materials with phenomena such as compositional, positional and dynamic disorder. NMR J-coupling is the indirect coupling between nuclear spins, which, when measured, can reveal a wealth of information about structure and bonding. This thesis develops and applies the method of Joyce for the prediction of NMR J-coupling in condensed matter systems using plane-wave pseudopotential density-functional theory, an important requirement for efficient treatment of finite and infinite periodic systems. It describes the first-ever method for the use of ultrasoft pseudopotentials and inclusion of special relativistic effects in J-coupling prediction, allowing for the treatment of a wider range of materials systems and overall greater user friendliness, thus making the method more accessible and attractive to the wider scientific community.

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Joyce, Siân Ann. "First principles prediction of nuclear magnetic resonance J-coupling". Thesis, University of Cambridge, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.614709.

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Wigglesworth, Richard D. "The calculation of nuclear shielding and spin-spin coupling constants in the water and acetylene molecules". Thesis, University of Sheffield, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.301581.

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Welderufael, Zenawi Teklay. "J-coupling predictor function building and large-scale NMR simulations of proteins and nucleic acids". Thesis, University of Southampton, 2016. https://eprints.soton.ac.uk/409733/.

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This thesis discusses large scale quantum mechanical NMR simulations and fitting works, and deals with biomolecular spin systems. Chapter one introduces the theoretical background that underpins the simulation work. It describes spin and it properties, the interactions of spin with the magnetic field, the environment and it self and the Hamiltonians that describe those interactions. It also covers the Bloch equations that is normally used to predict the longitudinal and transverse relaxations. It further briefly describes the common relaxation mechanisms that are available for a spin system. It also included NMR experiments that are often used in the study of protein and nucleic acid systems. Chapter 2 summarizes the building of J-coupling predictor function. It provides the detail on how the estimator function was built. The function is required for NMR simulations and incorporates the functionality of J-coupling estimation, which provides J-coupling values for proteins and nucleic acids. After building the estimator function NOESY spectra simulation of ubiquitin and RNA stem loops spin systems was performed. Chapter 3 then discusses our simulation method, treating the system quantum mechanically along with an advanced and detailed description of NOE using Redfield relaxation theory. Chapter 4 reports on large–scale simulations and fitting of an exchanging 1H-15N HSQC spectra of calmodulin (PDB: 1CLL) upon stepwise addition of a ligand, that was analysed using a iii formalism that operates in the direct product of spin state space and chemical state space. It also presents the least squares technique for the fitting procedure and the Nelder-Mead simplex minimization technique used in the process. The chapter also highlights the data collated from the fitting work. Finally, chapter 5 concludes the thesis with the simulation of NOESY stem loops RNA spin system and fitting with respect to correlation time and frequency offset. It also explains how we fitted the data from theory to those from the experiment and why the diagonal peaks were eliminated from the fitting.

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Baust, Alexander Theodor [Verfasser], Rudolf [Akademischer Betreuer] Gross i Jonathan J. [Akademischer Betreuer] Finley. "Tunable Coupling and Ultrastrong Interaction in Circuit Quantum Electrodynamics / Alexander Theodor Baust. Gutachter: Rudolf Gross ; Jonathan J. Finley. Betreuer: Rudolf Gross". München : Universitätsbibliothek der TU München, 2015. http://d-nb.info/1072758237/34.

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Baust, Alexander Theodor Verfasser], Rudolf [Akademischer Betreuer] [Gross i Jonathan J. [Akademischer Betreuer] Finley. "Tunable Coupling and Ultrastrong Interaction in Circuit Quantum Electrodynamics / Alexander Theodor Baust. Gutachter: Rudolf Gross ; Jonathan J. Finley. Betreuer: Rudolf Gross". München : Universitätsbibliothek der TU München, 2015. http://nbn-resolving.de/urn:nbn:de:bvb:91-diss-20150611-1252065-1-0.

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Smith, Fiona Elizabeth. "Observation of the infrared spectrum of the doubly charged molecular ion D'3'7Cl'2'+". Thesis, University of Newcastle Upon Tyne, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.323488.

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Bollero, Real Alberto. "Isotropic nanocrystalline (Nd,Pr)(Fe,Co)B permanent magnets". Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2003. http://nbn-resolving.de/urn:nbn:de:swb:14-1069758225796-19366.

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Nanokristalline Permanentmagnete zeigen ungewöhnliche magnetische Eigenschaften aufgrund von Oberflächen- und Grenzflächeneffekten, die verschieden von denen massiver oder mikrokristalliner Materialien sind. Diese Arbeit zeigt Ergebnisse einer systematischen Untersuchung der Beziehung zwischen Mikrostruktur und magnetischen Eigenschaften von isotropen nanokristallinen (Nd,Pr)(Fe,Co)B-Permanentmagneten. Hochkoerzitive Magnete vom Typ (Nd,Pr)FeB wurden durch hochenergetisches Mahlen in der Kugelmühle oder Rascherstarrung hergestellt. Der Einfluss geringer Mengen von Zusätzen wie Dy und Zr und die Substitution von Nd durch Pr auf die magnetischen Eigenschaften wird dargestellt. Weiterhin wurde eine Einschätzung des Warmumformverhaltens dieser Materialien durchgeführt. Hochenergetisches Kugelmahlen einer Legierung mit der Anfangszusammensetzung Pr9Nd3Dy1Fe72Co8B6.9Zr0.1 führte, nach Glühbehandlung, zu fast einphasigem Magnetpulver mit einem maximalen Energieprodukt von (BH)max~140 kJm-3. Das hochenergetische Kugelmahlen wurde zu einer sehr vielseitigen Technik zur Herstellung hochleistungsfähiger Nanokompositmagnete weiterentwickelt. Das Zulegieren unterschiedlicher Anteile von weichmagnetischem alpha-Fe ist damit sehr effektiv möglich. Der Zusatz von 25 Gew.-% alpha-Fe führt zu einem hohen (BH)max=178kJm-3. Dies wird auf eine sehr effektive Austauschkopplung zwischen den hart- und weichmagnetischen Phasen zurückgeführt. Die Natur der intergranularen Wechselwirkungen kann durch die Wohlfarth´sche Remanenzanalyse (?deltaJ-plot¡§) beschrieben werden. Im speziellen wurden deltaJ-Diagramme für verschiedene (i) alpha-Fe Gehalte, (ii) Korngrößen und (iii) Austauschlängen erstellt. Es konnte gezeigt werden, dass in den Nanokompositmagneten auf Pr-Basis keine Spinumorientierung auftritt. Abschließend zeigt die Arbeit die Möglichkeit der Nutzung einer mechanisch aktivierten Gas-Festkörper-Reaktion auf, mit der eine sehr feinkörnige Mikrostruktur erhalten wird. Die Untersuchungen wurden mit stöchiometrischen Nd2(Fe1-xCox)14B-Legierungen begonnen (x=0-1). Die Verbindungen wurden unter höheren Wasserstoffdrücken und Temperaturen gemahlen, wodurch sie zu NdH2+delta und krz-(Fe,Co) (x=0-0.75) oder kfz-Co (x=1) entmischt wurden. Die Korngrößen des rekombinierten Nd2(Co,Fe)14B-Materials liegen im Bereich von 40-50 nm
Nanocrystalline permanent magnets present unusual magnetic properties because of surface/interface effects different from those of bulk or microcrystalline materials. This work presents results of a systematic investigation of the relationship between microstructure and magnetic properties in isotropic nanocrystalline (Nd,Pr)(Fe,Co)B permanent magnets. Highly coercive (Nd,Pr)FeB-type magnets have been produced using high energy ball milling and melt-spinning. The influence of small amounts of additives, Dy and Zr, and the substitution of Nd by Pr on the microstructural and magnetic properties are shown. An assessment of the hot deformation behaviour has been carried out. Intensive milling of an alloy with starting composition Pr9Nd3Dy1Fe72Co8B6.9Zr0.1 yields, after annealing treatment, nearly single-phase magnet powders with a maximum energy product (BH)max?î140kJm-3. Co has a beneficial effect on the intrinsic magnetic properties but also on the microstructure, with a mean grain size of 20nm. Intensive milling is used to produce high-performance nanocomposite magnets by blending this latter alloy with different fractions of soft magnetic alfa-Fe. Addition of 25wt.% alfa-Fe leads to a high (BH)max=178 kJm-3 due to an effective exchange-coupling between the hard and the soft magnetic phases. The intergrain interactions between the crystallites of the nanocomposite structure are analysed. Demagnetisation recoil loops of the nanocomposite magnets show relatively open minor loops due to the exchange-spring mechanism. Information about the intergrain interactions during demagnetisation are obtained by plotting the deviation of the demagnetising remanence from the Wohlfarth-model (¡§deltaJ-plot¡¨). Exchange-coupling phenomena are studied by analysing the evolution of the corresponding deltaJ values when varying (i) the alfa-Fe content, (ii) the annealing temperature, i.e. the grain size and (iii) the measurement temperature. Low temperature measurements do not reveal any sign of spin reorientation for these Pr-based nanocomposite magnets. The work concludes showing the possibility of using a mechanically activated gas-solid reaction to obtain an effective grain refined microstructure starting from stoichiometric Nd2(Fe1-xCox)14B alloys (x=0-1). These compounds were milled under enhanced hydrogen pressure and temperature leading to their disproportionation into NdH2+delta and bcc-(Fe,Co) (x=0-0.75) or fcc-Co (x=1). Grain sizes of recombined Nd2(Fe,Co)14B materials were found to be 40-50nm

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Aberra, Guebrou Samuel. "Influence des plasmons de surface propagatifs sur la cohérence de systèmes optiques". Phd thesis, Université Claude Bernard - Lyon I, 2012. http://tel.archives-ouvertes.fr/tel-00798779.

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Cette thèse expérimentale s'est attachée à l'étude des effets induits par l'extension spatiale desplasmons de surface sur l'émission de matériaux organiques et inorganiques. Le système estformé d'un ensemble d'émetteurs localisés émettant principalement des plasmons de surfacedélocalisés. Dans un premier temps, nous nous sommes intéressés à l'imagerie par microscopieplasmon, technique de plus en plus utilisée dans divers domaines, notamment la biologie. Nousavons montré que l'émission détectée en un point provient essentiellement de l'environnementet non du point observé, définissant ainsi un cercle d'influence lié à la longueur de propagationdu plasmon de surface. Quand le plasmon interagit plus fortement avec des émetteurs, ilpeut entrer en régime de couplage fort. Ce couplage fort se traduit par un changement dansles énergies du système et par l'apparition de nouveaux états hybrides excitons-plasmons, lespolaritons. Les différents émetteurs localisés (des chaines de colorants agrégés) ne sont alorsplus indépendants entre eux. Des mesures de diffusion montrent un effet collectif induit par lecouplage fort. Ces expériences ont été confirmées par des mesures de cohérence spatiale, réaliséesen ajoutant une expérience de fentes d'Young au dispositif de microscopie plasmon. Ilapparait qu'un état cohérent étendu sur plusieurs microns se forme, conformément aux prévisionsthéoriques. L'ensemble d'émetteurs se comporte alors comme une macromolécule, dontl'interaction est induite par le plasmon de surface.

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Srivastava, Deepansh. "NMR methods and analysis for determining correlated structural distributions in amorphous solids". The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1531928644070636.

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Beerwerth, Randolf [Verfasser], Stephan [Gutachter] Fritzsche, J. Gutachter] Bieron i Tomas [Gutachter] [Brage. "Electron correlation in relativistic multiconfiguration calculations of isotope shift parameters, hyperfine coupling constants and atomic processes / Randolf Beerwerth ; Gutachter: Stephan Fritzsche, J. Bieron, Tomas Brage". Jena : Friedrich-Schiller-Universität Jena, 2019. http://d-nb.info/1206542586/34.

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Southern, Scott Alexander. "Investigations of Non-Covalent Carbon Tetrel Bonds by Computational Chemistry and Solid-State NMR Spectroscopy". Thesis, Université d'Ottawa / University of Ottawa, 2016. http://hdl.handle.net/10393/34408.

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Non-covalent bonds are an important class of intermolecular interactions, which result in the ordering of atoms and molecules on the supramolecular scale. One such type of interaction is brought about by the bond formation between a region of positive electrostatic potential (σ-hole) interacts and a Lewis base. Previously, the halogen bond has been extensively studied as an example of a σ-hole interaction, where the halogen atom acts as the bond donor. Similarly, carbon, and the other tetrel elements can participate in σ-hole bonds. This thesis explores the nature of the carbon tetrel bond through the use of computational chemistry and solid state nuclear magnetic resonance (NMR) spectroscopy. The results of calculations of interaction energies and NMR parameters are reported for a series of model compounds exhibiting tetrel bonding from a methyl carbon to the oxygen and nitrogen atoms in a range of functional groups. The ¹³C chemical shift (𝛿iso) and the ¹ᶜ𝐽(¹³C,¹⁷O/¹⁵N) coupling across the tetrel bond are recorded as a function of geometry. The sensitivity of the NMR parameters to the non-covalent interaction is demonstrated via an increase in 𝛿iso and in |¹ᶜ𝐽(¹³C,¹⁷O/¹⁵N)| as the tetrel bond strengthens. There is no direct correlation between the NMR trends and the interaction energy curves; the energy minimum does not appear to correspond to a maximum or minimum chemical shift or J-coupling value. Gauge-including projector-augmented wave density functional theory (DFT) calculations of 𝛿iso are reported for crystals which exhibit tetrel bonding in the solid state. Experimental 𝛿iso values for sarcosine, betaine and caffeine and their tetrel-bonded salts generally corroborate the computational findings. This work offers new insights into tetrel bonding and facilitates the incorporation of tetrel bonds as restraints in NMR crystallographic structure refinement.

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Rodrigues, Bruno Osório. "Constantes de acoplamento de vértices com mésons estranhos e charmosos usando as regras de soma da QCD". Universidade do Estado do Rio de Janeiro, 2014. http://www.bdtd.uerj.br/tde_busca/arquivo.php?codArquivo=7046.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
Neste trabalho, foram calculados os fatores de forma e as constantes de acoplamento dos vértices mesônicos J/ψ DsDs, J/ψ Ds*Ds e J/ψ Ds*Ds*usando a técnica das regras de soma da QCD (RSQCD) até a ordem 5 da OPE. Estes três vértices estão envolvidos em algumas das numerosas hipóteses que tentam explicar a estrutura interna de alguns mésons charmosos exóticos que começaram a ser observados a partir de 2003. Tais mésons não se encaixam no espectro do charmonium e/ou apresentam números quânticos exóticos dentro do modelo CQM (constituent quark model). Um exemplo é o méson Y(4140), cujo decaimento observado é no par J/ψφ enquanto o esperado seria que tivesse decaimento predominante em mésons com open charm, devido à sua massa. Uma das propostas para se entender este méson consiste em estudá-lo como um estado molecular Ds*ar{D}s*, de modo que seu decaimento seria Y(4140) → Ds* ar{D}s* → J/ψφ. Neste processo, aparecerão os vértices de interação estudados neste trabalho, de maneira que o conhecimento mais preciso de seus fatores de forma e de suas constantes de acoplamento pode beneficiar a compreensão sobre a constituição fundamental do Y(4140) assim como a de outros novos estados como o X(4350), Y(4274) e Y(4660) por exemplo. Foram considerados neste trabalho, todos os casos off-shell possíveis para cada um dos três vértices, obtendo assim dois fatores de forma distintos para o vértice J/ψ DsDs, três para o vértice J/ψ Ds*Ds e dois para o vértice J/ψ Ds* Ds*. Nestes três vértices, os fatores de forma para o caso J/ψ off-shell foram bem ajustados por curvas monopolares enquanto os casos Ds e Ds* foram ajustados por curvas exponenciais, o que está de acordo com o comportamento encontrado em trabalhos anteriores do grupo. Os cálculos das constantes de acoplamento tiveram como resultados: g_{J/ψ Ds Ds} = 5.98^{+0.67}_{ -0.58}, g_{J/ψ D*s Ds} = 4.30_{+0.41}^{-0.35}GeV^{-1} e g_{J/ψ Ds* Ds*} = 7.47^{+1.04}_{-0.71}, resultados estes que estão compatíveis com os trabalhos anteriores que utilizaram as RSQCD para o cálculo das constantes de acoplamento dos vértices J/ψ D(*)D(*).
In this work, the form factors and coupling constants of the meson vertices J/ψ DsDs, J/ψ Ds*Ds and J/ψ Ds*Ds* have been calculated with the QCD sum rule (QCDSR) technique up to dimension 5 of the operator product expansion (OPE). These three vertices are involved in some of the numerous hypotheses that attempt to explain the internal structure of some exotic charmed mesons which began to be observed since 2003. Such mesons do not fit in the charmonium spectrum and/or have exotic quantum numbers within the CQM (constituent quark model). An example is the Y(4140) meson, which decays in the pair J/ψφ while the expected would be a dominant decay in open charm mesons. One of the proposals to understand this meson is to study it as a molecular state Ds*{D}s*, so it would decay as Y(4140)→ Ds* {D}s* → J/ψφ.In this process, the vertices studied in this work will appear, so the more accurate knowledge of their form factors and their coupling constants can benefit our understanding of the fundamental constitution of the Y(4140) as well as other new states as the X(4350), Y(4274) and Y (4660) eg. In this study all possible off-shell cases for each of these three vertices were considered, thus obtaining two different form factors for the vertex J/ψ DsDs, three for the vertex J/ψ Ds*Ds and two for the vertex J/ψ Ds* Ds*. In these three vertices, the form factors for the J/ψ off-shell case were well fitted by monopolar curves, while the Ds and Ds* off-shell cases were well fitted by exponential curves which is in agreement with the behavior found in previous work of the group. The calculations of the coupling constants leaded to the following results: g_{J/ψ Ds Ds} = 5.98^{+0.67}_{-0.58}, g_{J/ψ Ds* Ds} = 4.30^{+0.41}_{-0.35}GeV^{-1} and g_{J/ψ Ds* Ds*} = 7.47^{+1.04}_{-0.71}, these results are compatible with previous QCDSR works for the non strange vertices J/ψD(*)D(*).

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Hu, Zhiyong [Verfasser], Lukas J. [Gutachter] Gooßen, Bill [Gutachter] Morandi i Stefan M. [Gutachter] Huber. "Transition-metal catalyzed cross-coupling reactions involving inert C-Cl and C-H bonds / Zhiyong Hu ; Gutachter: Lukas J. Gooßen, Bill Morandi, Stefan M. Huber ; Fakultät für Chemie und Biochemie". Bochum : Ruhr-Universität Bochum, 2021. http://d-nb.info/1233484125/34.

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Dekhil, Myriam. "RMN cristallographique : mesure de distances internucléaires sur des échantillons de poudre par RMN du solide". Thesis, Aix-Marseille, 2016. http://www.theses.fr/2016AIXM4734.

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La mesure de couplage dipolaire permet d’accéder à la structure tridimensionnelle d’un composé solide. Cependant, en présence d’une forte densité de spins couplés, le phénomène de troncature dipolaire rend difficile l’obtention de ces informations par RMN du solide. Ce problème peut être affranchi par l’étude de spins rares en abondance naturelle. En effet, avec une abondance naturelle de 1.1 %, la probabilité que trois 13C soient couplés, et avec elle la troncature dipolaire, devient négligeable. Une méthodologie basée sur la séquence de recouplage dipolaire POST-C7 permet d’accéder à des informations structurales d’échantillons en abondance naturelle sensibles à la fois à la conformation moléculaire et à l’empilement cristallin par mesure de couplages dipolaires 13C-13C. La sensibilité de détection des signaux RMN 13C est augmentée à l’aide la polarisation dynamique nucléaire ce qui permet de réduire considérablement les temps d’expériences. De plus, la séquence de recouplage R20_9_2 aidée de supercycles s’est montrée être plus robustes que POST-C7 face à de fortes anisotropies de déplacement chimique ou de forts couplages hétéronucléaires 1H-13C. La seconde problématique abordée concerne l’attribution de signaux 13C. En effet, il existe seulement quelques exemples de détermination de connectivités 13C -13C en abondance naturelle. Nous montrons ici que des spectres de corrélations dipolaires 13C-13C peuvent être obtenus en quelques jours à l’aide de la séquence de recouplage R20_9_2. Contrairement aux méthodologies basées sur le couplage J, notre séquence requiert un temps d’excitation DQ plus court ce qui la rend adaptée à l’étude de solides désordonnés
Measurment of dipolar coupling provides 3D structural information of powder samples. However, in practice, the high density of spins in organic compounds prevents the measurements of long-range dipolar couplings in solid-state NMR by the so-called dipolar truncation effect. The study of rare spins on natural abundance allows to overcome this problem. In fact, with a natural abundance of 1.1 %, the probability for three 13C to be coupled is negligible. We developed a methodology based either on the dipolar recoupling NMR pulse sequence POST-C7 or on the dramatic increase in sensitivity provided by dynamic nuclear polarization. We demonstrated that its methodology provides a measure of 13C-13C dipolar couplings in natural abundance powder samples and that the so-obtained distance information is sensitive to both molecular conformation and crystal packing of powder samples. Moreover, we show that the recoupling pulse sequence R20_9_2 is more robust to strong chemical shift anisotropy and also to strong 1H-13C heteronuclear dipolar couplings than POST-C7. The second challenge involves 13C signal assignment for natural abundance. In fact, there are only a few examples of 13C-13C correlation spectra obtained for natural abundance samples. Here, we show that 13C-13C correlation spectra sequence based on the reintroduction of 13C−13C dipolar couplings can be obtained with standard MAS probe and within few days using R20_9_2 pulse sequence. Contrary to pulse sequences based on 13C-13C J coupling, our pulse sequence requires shorter DQ excitation time and hence, is more suitable for samples having short T2 relaxation times such as amorphous solids

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Borgwardt, Nick [Verfasser], Markus [Gutachter] Grüninger i Paul H. M. van [Gutachter] Loosdrecht. "Optics on materials with strong spin-orbit coupling: topological insulators Bi2-xSbxTe3-ySey and the j=1/2 compounds Na2IrO3 and alpha-RuCl3 / Nick Borgwardt ; Gutachter: Markus Grüninger, Paul H.M. van Loosdrecht". Köln : Universitäts- und Stadtbibliothek Köln, 2018. http://d-nb.info/1176701339/34.

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Lenk, Claudia [Verfasser], Michael [Akademischer Betreuer] Köhler, Philipp [Gutachter] Maaß i Oliver [Gutachter] Steinbock. "Role of coupling conditions for pattern formation in excitable media : study of atrial fibrillation mechanisms and oscillator arrays in the Belousov-Zhabotinsky reaction / Claudia Lenk ; Gutachter: Philipp Maaß, Oliver Steinbock ; Betreuer: J. Michael Köhler". Ilmenau : TU Ilmenau, 2017. http://d-nb.info/1178142566/34.

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Roden, Jan. "Lichtabsorption und Energietransfer in molekularen Aggregaten". Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2011. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-68387.

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Aggregate aus Molekülen, in denen die Moleküle über ihre elektronischen Übergangsdipole miteinander wechselwirken, finden wegen ihrer besonderen optischen und Energietransfer-Eigenschaften vielfach Anwendung in Natur, Technik, Biologie und Medizin. Beispiele sind die wechselwirkenden Farbstoffmoleküle, die in den Lichtsammelkomplexen Photosynthese betreibender Lebewesen Sonnenlicht absorbieren und die Energie als elektronische Anregung hocheffizient zu Reaktionszentren weiterleiten, oder Aggregate aus tausenden von organischen Farbstoffmolekülen in einem flüssigen Lösungsmittel. Die Wechselwirkung der Moleküle (Monomere) führt zu über mehrere Moleküle delokalisierten angeregten elektronischen Zuständen, die die Energietransfer-Dynamik und die Absorptionsspektren der Aggregate prägen. Die Lichtabsorption und der Energietransfer in molekularen Aggregaten werden oft stark von Vibrationen beeinflusst, sowohl von internen Vibrationsfreiheitsgraden der Monomere als auch von Vibrationen der Umgebung (z. B. das Proteingerüst in Lichtsammelkomplexen oder eine Flüssigkeitsumgebung), an die die elektronische Anregung koppelt. Da es schwierig ist, diese Vibrationen in die theoretische Beschreibung des Transfers und der Spektren einzubeziehen, ist ihr genauer Einfluss noch nicht gut verstanden. Um dieses Verständnis zu verbessern, entwickeln wir in dieser Arbeit neue Berechnungsmethoden und untersuchen damit die Auswirkungen der Vibrationen. Zuerst betrachten wir die diskreten internen Vibrationsfreiheitsgrade der Monomere. Dazu haben wir eine effiziente numerische Methode entwickelt, die es uns erlaubt, mehrere Freiheitsgrade pro Monomer explizit einzubeziehen und die volle Schrödinger-Gleichung zu lösen. Mit den Modellrechnungen können wir experimentelle Aggregat-Spektren der Helium-Nanotröpfchen-Isolation-Spektroskopie, mit der man die einzelnen Vibrationslinien der Monomere auflösen kann, zum ersten Mal quantitativ reproduzieren. In früheren theoretischen Behandlungen wurde oft nur ein einziger Vibrationsfreiheitsgrad pro Monomer berücksichtigt – nun zeigen wir, dass die Einbeziehung möglichst vieler Freiheitsgrade für eine realistische Beschreibung von Aggregat-Spektren wichtig ist. Um neben den internen Vibrationen auch den Einfluss der Umgebung beschreiben zu können, nutzen wir den Zugang offener Quantensysteme und nehmen an, dass die elektronische Anregung an ein strukturiertes Kontinuum von Vibrationsfreiheitsgraden koppelt. Erstmals wenden wir die sogenannte nicht-markovsche Quanten-Zustands-Diffusion auf die molekularen Aggregate an, wodurch wir mit Hilfe einer Näherung Spektren und Transfer mit einer sehr effizienten stochastischen Schrödinger-Gleichung berechnen können. So können wir Merkmale gemessener Aggregat-Spektren, wie das schmale J-Band und das breite strukturierte H-Band, in Abhängigkeit der Anzahl der Monomere und der Wechselwirkungsstärke zwischen den Monomeren beschreiben. Auch können wir den Übergang von kohärentem zu inkohärentem Transfer erfassen. Eine für den Transfer relevante Größe ist die Anzahl der kohärent gekoppelten Monomere im Aggregat. Diese schätzt man häufig aus der Verschmälerung des Aggregat-Spektrums ab. Wir finden jedoch für verschiedene Spektraldichten des Vibrationskontinuums sehr unterschiedliche Verschmälerungen des Aggregat-Spektrums, die wir analytisch erklären. So zeigen wir, dass die bisherige einfache Abschätzung der Anzahl der kohärent gekoppelten Monomere nicht gerechtfertigt ist, da die Verschmälerung stark vom angenommenen Modell abhängt.

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20

Paerschke, Ekaterina. "Interplay of Strong Correlation, Spin-Orbit Coupling and Electron-Phonon Interactions in Quasi-2D Iridium Oxides". Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2018. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-235245.

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In the last decade, a large number of studies have been devoted to the peculiarities of correlated physics found in the quasi-two-dimensional square lattice iridium oxides. It was shown that this 5d family of transition metal oxides has strong structural and electronic similarities to the famous 3d family of copper oxides. Moreover, a delicate interplay of on-site spin-orbit coupling, Coulomb repulsion and crystalline electric field interactions is expected to drive various exotic quantum states. Many theoretical proposals were made in the last decade including the prediction of possible superconductivity in square-lattice iridates emerging as a sister system to high-Tc cuprates, which however met only limited experimental confirmation. One can, therefore, raise a general question: To what extent is the low-energy physics of the quasi-two-dimensional square-lattice iridium oxides different from other transition metal oxides including cuprates? In this thesis we investigate some of the effects which are usually neglected in studies on iridates, focusing on quasi-two-dimensional square-lattice iridates such as Sr2IrO4 or Ba2IrO4. In particular, we discuss the role of the electron-phonon coupling in the form of Jahn-Teller interaction, electron-hole asymmetry introduced by the strong correlations and some effects of coupling scheme chosen to calculate multiplet structure for materials with strong on-site spin-orbit coupling. Thus, firstly, we study the role of phonons, which is almost always neglected in Sr2IrO4, and discuss the manifestation of Jahn-Teller effect in the recent data obtained on Sr2IrO4 with the help of resonant inelastic x-ray scattering. When strong spin-orbit coupling removes orbital degeneracy, it would at the same time appear to render the Jahn-Teller mechanism ineffective. We show that, while the Jahn-Teller effect does indeed not affect the antiferromagnetically ordered ground state, it leads to distinctive signatures in the spin-orbit exciton. Second, we focus on charge excitations and determine the motion of a charge (hole or electron) added to the Mott insulating, antiferromagnetic ground-state of square-lattice iridates. We show that correlation effects, calculated within the self-consistent Born approximation, render the hole and electron case very different. An added electron forms a spin-polaron, which closely resembles the well-known cuprates, but the situation of a removed electron is far more complex. Many-body configurations form that can be either singlets and triplets, which strongly affects the hole motion. This not only has important ramifications for the interpretation of angle-resolved photoemission spectroscopy and inverse photoemission spectroscopy experiments of square lattice iridates, but also demonstrates that the correlation physics in electron- and hole-doped iridates is fundamentally different. We then discuss the application of this model to the calculation of scanning tunneling spectroscopy data. We show that using scanning tunneling spectroscopy one can directly probe the quasiparticle excitations in Sr2IrO4: ladder spectrum on the positive bias side and multiplet structure of the polaron on the negative bias side. We discuss in detail the ladder spectrum and show its relevance for Sr2IrO4 which is in general described by more complicated extended t-J -like model. Theoretical calculation reveals that on the negative bias side the internal degree of freedom of the charge excitation introduces strong dispersive hopping channels encaving ladder-like features. Finally, we discuss how the choice of the coupling scheme to calculate multiplet structure can affect the theoretical calculation of angle-resolved photoemission spectroscopy and scanning tunnelling spectroscopy spectral functions.

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21

Roden, Jan. "Lichtabsorption und Energietransfer in molekularen Aggregaten". Doctoral thesis, Max-Planck-Institut für Physik komplexer Systeme, 2010. https://tud.qucosa.de/id/qucosa%3A25573.

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Aggregate aus Molekülen, in denen die Moleküle über ihre elektronischen Übergangsdipole miteinander wechselwirken, finden wegen ihrer besonderen optischen und Energietransfer-Eigenschaften vielfach Anwendung in Natur, Technik, Biologie und Medizin. Beispiele sind die wechselwirkenden Farbstoffmoleküle, die in den Lichtsammelkomplexen Photosynthese betreibender Lebewesen Sonnenlicht absorbieren und die Energie als elektronische Anregung hocheffizient zu Reaktionszentren weiterleiten, oder Aggregate aus tausenden von organischen Farbstoffmolekülen in einem flüssigen Lösungsmittel. Die Wechselwirkung der Moleküle (Monomere) führt zu über mehrere Moleküle delokalisierten angeregten elektronischen Zuständen, die die Energietransfer-Dynamik und die Absorptionsspektren der Aggregate prägen. Die Lichtabsorption und der Energietransfer in molekularen Aggregaten werden oft stark von Vibrationen beeinflusst, sowohl von internen Vibrationsfreiheitsgraden der Monomere als auch von Vibrationen der Umgebung (z. B. das Proteingerüst in Lichtsammelkomplexen oder eine Flüssigkeitsumgebung), an die die elektronische Anregung koppelt. Da es schwierig ist, diese Vibrationen in die theoretische Beschreibung des Transfers und der Spektren einzubeziehen, ist ihr genauer Einfluss noch nicht gut verstanden. Um dieses Verständnis zu verbessern, entwickeln wir in dieser Arbeit neue Berechnungsmethoden und untersuchen damit die Auswirkungen der Vibrationen. Zuerst betrachten wir die diskreten internen Vibrationsfreiheitsgrade der Monomere. Dazu haben wir eine effiziente numerische Methode entwickelt, die es uns erlaubt, mehrere Freiheitsgrade pro Monomer explizit einzubeziehen und die volle Schrödinger-Gleichung zu lösen. Mit den Modellrechnungen können wir experimentelle Aggregat-Spektren der Helium-Nanotröpfchen-Isolation-Spektroskopie, mit der man die einzelnen Vibrationslinien der Monomere auflösen kann, zum ersten Mal quantitativ reproduzieren. In früheren theoretischen Behandlungen wurde oft nur ein einziger Vibrationsfreiheitsgrad pro Monomer berücksichtigt – nun zeigen wir, dass die Einbeziehung möglichst vieler Freiheitsgrade für eine realistische Beschreibung von Aggregat-Spektren wichtig ist. Um neben den internen Vibrationen auch den Einfluss der Umgebung beschreiben zu können, nutzen wir den Zugang offener Quantensysteme und nehmen an, dass die elektronische Anregung an ein strukturiertes Kontinuum von Vibrationsfreiheitsgraden koppelt. Erstmals wenden wir die sogenannte nicht-markovsche Quanten-Zustands-Diffusion auf die molekularen Aggregate an, wodurch wir mit Hilfe einer Näherung Spektren und Transfer mit einer sehr effizienten stochastischen Schrödinger-Gleichung berechnen können. So können wir Merkmale gemessener Aggregat-Spektren, wie das schmale J-Band und das breite strukturierte H-Band, in Abhängigkeit der Anzahl der Monomere und der Wechselwirkungsstärke zwischen den Monomeren beschreiben. Auch können wir den Übergang von kohärentem zu inkohärentem Transfer erfassen. Eine für den Transfer relevante Größe ist die Anzahl der kohärent gekoppelten Monomere im Aggregat. Diese schätzt man häufig aus der Verschmälerung des Aggregat-Spektrums ab. Wir finden jedoch für verschiedene Spektraldichten des Vibrationskontinuums sehr unterschiedliche Verschmälerungen des Aggregat-Spektrums, die wir analytisch erklären. So zeigen wir, dass die bisherige einfache Abschätzung der Anzahl der kohärent gekoppelten Monomere nicht gerechtfertigt ist, da die Verschmälerung stark vom angenommenen Modell abhängt.

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22

"DFT and NMR study of J-coupling in DNA nucleosides and nucleotides". 2001. http://library.cuhk.edu.hk/record=b5890736.

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Au Yuen-yee.
Thesis (M.Phil.)--Chinese University of Hong Kong, 2001.
Includes bibliographical references (leaves 140-152).
Abstracts in English and Chinese.
Abstract --- p.iii
Acknowledgements --- p.v
Chapter Chapter One: --- General Background and Introduction --- p.1
Chapter 1 -1 --- Introduction --- p.1
Chapter 1-2 --- Three-Bond Coupling Constants (3J) --- p.1
Chapter 1-2-1 --- Development of the Karplus Equation --- p.1
Chapter 1-2-2 --- Application of3J in the Conformational Analysis of Nucleic Acid --- p.4
Chapter 1-2-3 --- Problem of Accuracy for3 J Measurement --- p.7
Chapter 1-3 --- Two-Bond Coupling Constants (2J) --- p.7
Chapter 1-3-1 --- The Use of the Projection Method --- p.7
Chapter 1-3-2 --- 2J Coupling Constant Involving Hydrogen Bonds --- p.8
Chapter 1-4 --- One-Bond Coupling Constants (1J) --- p.10
Chapter 1-5 --- Conclusion --- p.11
Chapter Chapter Two: --- Experimental Section
Chapter 2-1 --- Introduction --- p.12
Chapter 2-2 --- Heteronuclear Multiple-Quantum Coherence (HMQC) Experiment --- p.12
Chapter 2-3 --- Experimental Section --- p.15
Chapter 2-3-1 --- Sample Preparation --- p.15
Chapter 2-3-2 --- NMR Spectroscopy --- p.16
Chapter Chapter Three: --- Theory of Nuclear Spin-Spin Coupling Constants --- p.18
Chapter 3-1 --- Introduction --- p.18
Chapter 3-2 --- Application of Finite Perturbation Theory on Nuclear Spin-Spin Coupling --- p.18
Chapter 3-3 --- Methodology --- p.22
Chapter Chapter Four: --- DFT and NMR Study of1JCH Coupling Constants --- p.28
Chapter 4-1 --- Introduction --- p.28
Chapter 4-2 --- Nomenclature and Definition of Structural Parametersin DNA and RNA --- p.28
Chapter 4-2-1 --- "Nomenclature, Symbols and Atomic Numbering Schemes" --- p.28
Chapter 4-2-2 --- Definition of Torsion Angles and their Rangesin Nucleotides --- p.31
Chapter 4-2-3 --- Description of the Furanose Ring --- p.31
Chapter 4-3 --- Results and Discussion --- p.37
Chapter 4-3-1 --- Basis Set Effect --- p.37
Chapter 4-3-2 --- Relative Conformational Energy Profiles --- p.37
Chapter 4-3-3 --- Comparison of the Dependence of 1JCH Coupling Constants on Conformational Changes With and Without the DNA Backbone --- p.40
Chapter 4-3-4 --- Effect of Backbone 3'- and 5'-Phosphate --- p.42
Chapter 4-3-5 --- Effect of Glycosidic Torsion Anglex --- p.49
Chapter 4-3-6 --- Effect of Ring Conformation with Fixed Glycosidic Torsion Anglex --- p.52
Chapter 4-3-7 --- Effect of Torsion Angle α --- p.52
Chapter 4-3-8 --- Effect of Torsion Angle β --- p.53
Chapter 4-3-9 --- Effect of Torsion Angle γ --- p.56
Chapter 4-3-10 --- Effect of Torsion Angle ε --- p.59
Chapter 4-3-11 --- Effect of Torsion Angle ζ --- p.61
Chapter 4-3-12 --- Effect of Base Pairing --- p.65
Chapter 4-3-13 --- Effect of Base Stacking from the (n-1) and (n+1) Base --- p.65
Chapter 4-3-14 --- Comparison of Experimental and Theoretical Data --- p.68
Chapter 4-4 --- Conclusion --- p.74
Chapter Chapter Five: --- DFT Study of 2JCH and 3JCH Coupling Constants --- p.79
Chapter 5-1 --- Introduction --- p.79
Chapter 5-2 --- Results and Discussion on 2JCH Coupling Constants --- p.79
Chapter 5-2-1 --- Effect of Backbone 3'- and 5'-Phosphate --- p.79
Chapter 5-2-2 --- Effect of Ring Conformation with Fixed Glycosidic Torsion Anglex --- p.82
Chapter 5-2-3 --- Effect of Glycosidic Torsion Anglex --- p.87
Chapter 5-2-4 --- Effect of Torsion Angleγ --- p.87
Chapter 5-2-5 --- Effect of Torsion Angle ε --- p.90
Chapter 5-2-6 --- Effect of Base Pairing --- p.90
Chapter 5-2-7 --- Effect of Base Stacking from the (n-1) and (n+1) Base --- p.90
Chapter 5-3 --- Results and Discussion on 3JCH Coupling Constants --- p.95
Chapter 5-3-1 --- Effect of Backbone 3'- and 5'-Phosphate --- p.95
Chapter 5-3-2 --- Effect of Ring Conformation with Fixed Glycosidic Torsion Anglex --- p.95
Chapter 5-3-3 --- "Effect of Different Torsion Angles (X,α,β,γ,ε,and ζ)" --- p.100
Chapter 5-3-4 --- Effect of Base Pairing --- p.100
Chapter 5-3-5 --- Effect of Base Stacking from the (n-1) and (n+1) Base --- p.105
Chapter 5-4 --- Conclusion --- p.105
Chapter Chapter Six: --- Conclusion --- p.111
Appendix A Product Operator Formalism on HMQC Pulse Scheme --- p.113
Appendix B Finite Perturbation Theory --- p.115
Appendix C Supplementary Figures of Chapter Four --- p.118
Appendix D Some of the NMR Spectra --- p.134
References --- p.140

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23

"Estimation of J-integral for a Non-local Particle Model Using Atomistic Finite Element Method and Coupling Between Non-local Particle and Finite Element Methods". Master's thesis, 2016. http://hdl.handle.net/2286/R.I.40273.

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abstract: In this paper, at first, analytical formulation of J-integral for a non-local particle model (VCPM) using atomic scale finite element method is proposed for fracture analysis of 2D solids. A brief review of classical continuum-based J-integral and anon-local lattice particle method is given first. Following this, detailed derivation for the J-integral in discrete particle system is given using the energy equivalence and stress-tensor mapping between the continuum mechanics and lattice-particle system.With the help of atomistic finite element method, the J-integral is expressed as a summation of the corresponding terms in the particle system. Secondly, a coupling algorithm between a non-local particle method (VCPM) and the classical finite element method (FEM) is discussed to gain the advantages of both methods for fracture analysis in large structures. In this algorithm, the discrete VCPM particle and the continuum FEM domains are solved within a unified theoretical framework. A transitional element technology is developed to smoothly link the 10-particles element with the traditional FEM elements to guaranty the continuity and consistency at the coupling interface. An explicit algorithm for static simulation is developed. Finally, numerical examples are illustrated for the accuracy, convergence, and path-independence of the derived J-integral formulation. Discussions on the comparison with alternative estimation methods and potential application for fracture simulation are given. The accuracy and efficiency of the coupling algorithm are tested by several benchmark problems such as static crack simulation.
Dissertation/Thesis
Masters Thesis Mechanical Engineering 2016

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24

Pärschke, Ekaterina. "Interplay of Strong Correlation, Spin-Orbit Coupling and Electron-Phonon Interactions in Quasi-2D Iridium Oxides". Doctoral thesis, 2017. https://tud.qucosa.de/id/qucosa%3A30957.

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In the last decade, a large number of studies have been devoted to the peculiarities of correlated physics found in the quasi-two-dimensional square lattice iridium oxides. It was shown that this 5d family of transition metal oxides has strong structural and electronic similarities to the famous 3d family of copper oxides. Moreover, a delicate interplay of on-site spin-orbit coupling, Coulomb repulsion and crystalline electric field interactions is expected to drive various exotic quantum states. Many theoretical proposals were made in the last decade including the prediction of possible superconductivity in square-lattice iridates emerging as a sister system to high-Tc cuprates, which however met only limited experimental confirmation. One can, therefore, raise a general question: To what extent is the low-energy physics of the quasi-two-dimensional square-lattice iridium oxides different from other transition metal oxides including cuprates? In this thesis we investigate some of the effects which are usually neglected in studies on iridates, focusing on quasi-two-dimensional square-lattice iridates such as Sr2IrO4 or Ba2IrO4. In particular, we discuss the role of the electron-phonon coupling in the form of Jahn-Teller interaction, electron-hole asymmetry introduced by the strong correlations and some effects of coupling scheme chosen to calculate multiplet structure for materials with strong on-site spin-orbit coupling. Thus, firstly, we study the role of phonons, which is almost always neglected in Sr2IrO4, and discuss the manifestation of Jahn-Teller effect in the recent data obtained on Sr2IrO4 with the help of resonant inelastic x-ray scattering. When strong spin-orbit coupling removes orbital degeneracy, it would at the same time appear to render the Jahn-Teller mechanism ineffective. We show that, while the Jahn-Teller effect does indeed not affect the antiferromagnetically ordered ground state, it leads to distinctive signatures in the spin-orbit exciton. Second, we focus on charge excitations and determine the motion of a charge (hole or electron) added to the Mott insulating, antiferromagnetic ground-state of square-lattice iridates. We show that correlation effects, calculated within the self-consistent Born approximation, render the hole and electron case very different. An added electron forms a spin-polaron, which closely resembles the well-known cuprates, but the situation of a removed electron is far more complex. Many-body configurations form that can be either singlets and triplets, which strongly affects the hole motion. This not only has important ramifications for the interpretation of angle-resolved photoemission spectroscopy and inverse photoemission spectroscopy experiments of square lattice iridates, but also demonstrates that the correlation physics in electron- and hole-doped iridates is fundamentally different. We then discuss the application of this model to the calculation of scanning tunneling spectroscopy data. We show that using scanning tunneling spectroscopy one can directly probe the quasiparticle excitations in Sr2IrO4: ladder spectrum on the positive bias side and multiplet structure of the polaron on the negative bias side. We discuss in detail the ladder spectrum and show its relevance for Sr2IrO4 which is in general described by more complicated extended t-J -like model. Theoretical calculation reveals that on the negative bias side the internal degree of freedom of the charge excitation introduces strong dispersive hopping channels encaving ladder-like features. Finally, we discuss how the choice of the coupling scheme to calculate multiplet structure can affect the theoretical calculation of angle-resolved photoemission spectroscopy and scanning tunnelling spectroscopy spectral functions.

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