Global ETD Search

1	Berechnung von Reaktionsenergien und molekularen Eigenschaften mit lokalen Korrelationsmethoden Pflüger, Klaus. January 2007 (has links) Stuttgart, Univ., Diss., 2008.
2	Scattering properties of ultra-cold chromium atoms Schmidt, Piet O. January 2003 (has links) (PDF) Stuttgart, Univ., Diss., 2003.
3	Wasserstoffbrückengesteuerte Ausrichtung von Merocyaninfarbstoffen für photorefraktive Materialien / Hydrogen-Bond-Directed Orientation of Merocyanine Dyes for Photorefractive Materials Schmidt, Johann January 2008 (has links) (PDF) Merocyaninchromophore spielen eine herausragende Rolle bei der Entwicklung von photorefraktiven Materialien für Anwendungen in der Holographie. Der photorefraktive Effekt beruht auf einer Orientierung der dipolaren Merocyanine in einem elektrischen Feld. Diese können umso effektiver ausgerichtet werden, je größer ihr Dipolmoment ist. Folglich sollten Merocyanine mit sehr großen Dipolmomenten den gewünschten Effekt hervorbringen. Es hat sich jedoch gezeigt, dass solche Merocyanine Dimere mit antiparalleler zentrosymmetrischer Struktur bilden. In dieser Anordnung addieren sich die Dipolmomente destruktiv, so dass die dipolare Eigenschaft des Materials verloren geht. In dieser Arbeit ist es gelungen, Merocyanine über sechsfache Wasserstoffbrückenbindungen zu supramolekularen Strukturen mit großen resultierenden Dipolmomenten zu assoziieren. Diese Komplexe werden in schwach polaren Lösungsmitteln sogar bei sehr niedrigen Farbstoffkonzentrationen gebildet. / Merocyanine dyes play a major role in the development of photorefractive materials to be applied in holography. The photorefractive effect is based on the orientation of dipolar merocyanine dyes by an external electric field. Merocyanine dyes with very high dipole moments are supposed to be the most suitable for achieving an optimal effect because, with increasing dipole moment, a higher degree of orientation can be achieved are the more efective is the their orientation. However, strongly dipolar merocyanine dyes form antiparallel dimers with vanishing dipole moment due to their dipolar interaction. Thus, the dimers can not be oriented by an electric field. In this thesis, merocyanine dyes were successfully assembled through six-fold hydrogen-bonding into supramolecular structures with large resulting dipole moments. In less polar solvents, these complexes are formed even at very low dye concentration. Merocyanine Wasserstoffbrückenbindung Supramolekulare Chemie Ausrichtung Polymethinfarbstoff Rezeptor Dipolmoment Dipol-Dipol-Wechselwir ddc:540
4	Entwicklung eines quantitativen Verfahrens zur Streufeld- und Magnetisierungsbestimmung magnetischer Strukturen / Development of a quantitative method for the determination of the stray field and the magnetization of magnetic structures Dreyer, Sebastian 03 July 2007 (has links) No description available. 530 Physik Mathematics and Computer Science quantitative Magnetisierung inverses magnetostatisches Problem hartmagnetische Strukturen Magneto-Optische Indikatorfilm-Methode quantitative magnetization inverse magnetostatic problem hardmagnetic structures magneto-optical indicatorfilm technique 33.16 33.75 RNI 000: Magnetischer Dipol magnetisches Dipolmoment Magnetisierung
5	The Incremental Scheme - From Method Development to Applications in Chemistry Fiedler, Benjamin 15 October 2020 (has links) In this thesis, several development steps for the incremental method are presented. At first, the extension of the incremental scheme to other quantities than the energy is advanced in terms of molecular dipole moments. In this context, a revised error correction as well as the template localization for the treatment of aromatic systems are introduced. As a second enhancement, a new implementation of the template localization ensures a higher stability of this algorithm step and, thus, of the incremental scheme. Finally, pair natural orbitals (PNOs) are utilized in the incremental method with the aim of an increased efficiency. The PNO approach is re-assessed in context of the incremental expansion leading to both small incremental and PNO local errors for reaction, intermolecular interaction and cluster binding energies. The higher efficiency due to the twofold reduction of the computational efforts by the PNO and the incremental approaches is demonstrated for molecular clusters. Additionally, the complete basis set (CBS) limit is targetted by using the efficient MP2-based focal-point approach to the incremental scheme (with and without PNOs). Finally, based on these improvements of the performance, the PNO-based incremental scheme is applied to support a computational study regarding the modelling of the reaction mechanism for the base-catalyzed twin polymerization. info:eu-repo/classification/ddc/540 ddc:540 info:eu-repo/classification/ddc/541 ddc:541
6	Charge transfer states at polymer solar cell interfaces : Insights from atomic-scale modeling / Laddningsöverföringstillstånd vid polymersolcellsgränssnitt : Inblick från modellering i atomskala Svensson, Rickard January 2022 (has links) Organic solar cells (OSCs) based on non-fullerene acceptors (NFAs) have attracted a great deal of attention in recent years due to their rapidly increasing efficiency and enormous potential. In this work, the optical and electronic properties of systems containing the very promising non-fullerene acceptor PYT have been thoroughly studied with the use of the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). By changing the electron linker from thiophene to furan and selenophene, respectively, the PYT was divided into three variants, each of which was studied independently. In addition, these three systems were combined with the donor PBDB-T to generate two distinct interface conformations. The properties studied in this work include the optimized geometries, HOMO-LUMO levels, UV-Vis spectra, frontier molecular orbitals (FMOs), natural transition orbitals (NTOs), density of states (DOS), dipole moments, open-circuit voltages, exciton binding energies, and local exciton (LE) and charge transfer (CT) energies. The calculations were performed in chlorobenzene solution utilizing the polarizable continuum model (PCM). It was discovered that PBDB-T/PY-Se exhibited remarkable flatness employing the π-π stacking conformation which corresponds well with the excellent D/A compatibility observed experimentally. All interfaces displayed appropriate positioning of the HOMO-LUMO levels, with the acceptor dominating the LUMO and the donor dominating the HOMO, with HOMO-LUMO gaps ranging between 1.34 and 1.38 eV. The differences in the interchanging of the electron linker were not that significant, and neither was the change in interface conformation in terms of the HOMO-LUMO levels. This may indicate that the system can be effective even without the presence of a π-π stacking conformation. The first excited states for all interface systems were shown to be pure CT transitions, and on average, 80% of the states exhibit CT character. The remaining contributions consisted of transitions within the pure materials, with a larger contribution within the acceptor. The theoretical results of this study indicate that systems containing the novel polymer acceptor PYT and its variants PY-O and PY-Se exhibit very intriguing properties, and further development of OSCs containing these polymers might further aid in the development of high-performance OSCs. / Organiska solceller (OSC) baserade på icke-fullerenacceptorer (NFA) har väckt stor uppmärksamhet de senaste åren på grund av dess snabbt ökande effektivitet och enorma potential. I detta arbete har de optiska och elektroniska egenskaperna hos system innehållande den mycket lovande icke-fullerenacceptorn PYT studerats grundligt med användning av täthetsfunktionalteorin (DFT) och den tidsberoende täthetsfunktionalteorin (TDDFT). Genom att ändra elektronförbindelsen från tiofen till furan respektive selenofen så delades PYT upp i tre varianter som var och en studerades oberoende av varandra. Dessutom kombinerades dessa tre system med donatorn PBDB-T för att generera två distinkta gränssnittskonformationer. Egenskaperna som studeras i detta arbete inkluderar optimerade geometrier, HOMO-LUMO-nivåer, UV-vis spektra, gränsmolekylära orbitaler (FMO), naturliga övergångsorbitaler (NTO), tillståndstäthet (DOS), dipolmoment, tomgångsspänning, excitonbindningsenergi samt lokal exciton (LE) och laddningsöverförings (CT) energier. Beräkningarna utfördes i klorbensenlösning med användning av den polariserbara kontinuummodellen (PCM). I resultatet uppvisade PBDB-T/PY-Se en anmärkningsvärd planhet med användning av π-π staplingskonformationen som överensstämmer väl med den utmärkta D/A-kompatibiliteten som observerats experimentellt. Alla gränssnitt visade lämplig positionering av HOMO-LUMO-nivåerna, med acceptorn som dominerade LUMO och donatorn som dominerade HOMO, med HOMO-LUMO-gap mellan 1.34 och 1.38 eV. Skillnaderna i utbytet av elektronförbindelsen visade sig inte vara signifikanta och inte heller skillnaden i gränssnittskonformation när det gäller HOMO-LUMO-nivåerna. Detta kan indikera att systemet kan vara effektivt även utan förekomst av π-π staplingskonformation. De första exciterade tillstånden för alla gränssnittssystem visade sig vara rena CT-övergångar och i genomsnitt uppvisade 80% av tillstånden CT-karaktär. Resterande andel bestod av övergångar inom de rena materialen med en större andel inom acceptorn. De teoretiska resultaten av denna studie indikerar att system innehållande den nya polymeracceptorn PYT och dess varianter PY-O och PY-Se uppvisar mycket spännande egenskaper samt att vidareutveckling av OSC:er som innehåller dessa polymerer ytterligare kan hjälpa till i utvecklingen av högpresterande OSC:er. organic solar cells OSC polymer interface charge transfer non-fullerene acceptor PYT PBDB-T DFT TD-DFT conformation alkyl groups methylation HOMO LUMO FMO NTO UV-Vis DOS exciton exciton binding energy dipole moment open-circuit voltage organiska solceller OSC polymer gränssnitt laddningsöverföring icke-fullerenacceptor PYT PBDB-T DFT TD-DFT konformation alkylgrupper metylering HOMO LUMO FMO NTO UV-Vis DOS exciton excitonbindningsenergi dipolmoment tomgångsspänning Atom and Molecular Physics and Optics Atom- och molekylfysik och optik
7	Photodissoziation von Halogenwasserstoff- und orientierten Wasserstoff-Edelgas-Halogen-Molekülen in Clusterumgebungen / Photodissociation of hydrogen halide and oriented hydrogen-rare gas-halogen molecules in cluster environments Nahler, Nils Hendrik 28 October 2002 (has links) No description available. 530 Physik Mathematics and Computer Science Photodissoziation Cluster Halogenwasserstoff Edelgas UV Photodissoziation HBr HI HCl große Ar/sub n/ Cluster adsorbiertes Molekül eingebettes Molekül mittlere Größe Größenverteilung Energieverteilung Käfigeffekt Adsorptionsort orientierte Moleküle Gasphase Xe/sub n/ asymmetrische Verteilung gepulste Laserstrahlung elektrostatisches Feld Ausrichtung Orientierung Polarisierbarkeit Dipolmoment HXeI HXeCl Anisotropieparameter Verzweigungsverhältnis polarisierte Laserstrahlung Flugzeitmassenspektrometer Spin-Bahn Aufspaltung 243 nm 193 nm photodissociation cluster hydrogen halide rare gas UV photodissociation HBr HI HCl large Ar/sub n/ clusters adsorbed molecule embedded molecule mean size size distribution kinetic energy distribution cage effect adsorption sites oriented molecules gas phase Xe/sub n/ asymmetric distribution pulsed laser electrostatic field alignment orientation polarizability dipole moment HXeI HXeCl anisotropy parameter branching ratio polarized laser light time-of-flight mass spectrometer spin-orbit state 243 nm 193 nm 33.30 SD

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