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Molecules are often naturally embedded in a complex environment. As a consequence, characteristic properties of a molecular subsystem can be substantially altered or new properties emerge due to interactions between molecular and environmental degrees of freedom. The present thesis is concerned with the numerical study of quantum dynamical and stationary properties of molecular vibrational systems embedded in selected complex environments.
In the first part, we discuss "strong-coupling" model scenarios for molecular vibrations interacting with few quantized electromagnetic field modes of an optical Fabry-Pérot cavity. We thoroughly elaborate on properties of emerging "vibrational polariton" light-matter hybrid states and examine the relevance of the dipole self-energy. Further, we identify cavity-induced quantum effects and an emergent dynamical resonance in a cavity-altered thermal isomerization model, which lead to significant suppression of thermal reaction rates. Moreover, for a single rovibrating diatomic molecule in an optical cavity, we observe non-adiabatic signatures in dynamics due to "vibro-polaritonic conical intersections" and discuss spectroscopically accessible "rovibro-polaritonic" light-matter hybrid states.
In the second part, we study a weakly coupled but numerically challenging quantum mechanical adsorbate-surface model system comprising a few thousand surface modes. We introduce an efficient construction scheme for a "hierarchical effective mode" approach to reduce the number of surface modes in a controlled manner. In combination with the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method, we examine the vibrational adsorbate relaxation dynamics from different excited adsorbate states by solving the full non-Markovian system-bath dynamics for the characteristic relaxation time scale. We examine half-lifetime scaling laws from vibrational populations and identify prominent non-Markovian signatures as deviations from Markovian reduced system density matrix theory in vibrational coherences, system-bath entanglement and energy transfer dynamics.
In the final part of this thesis, we approach the dynamics and spectroscopy of vibronic model systems at finite temperature by formulating the ML-MCTDH method in the non-stochastic framework of thermofield dynamics. We apply our method to thermally-altered ultrafast internal conversion in the well-known vibronic coupling model of pyrazine. Numerically beneficial representations of multilayer wave functions ("ML-trees") are identified for different temperature regimes, which allow us to access thermal effects on both electronic and vibrational dynamics as well as spectroscopic properties for several pyrazine models.
This article examines public service resilience during the COVID-19 pandemic and studies the switch to telework due to social distancing measures. We argue that the pandemic and related policies led to increasing demands on public organisations and their employees. Following the job demands-resources model, we argue that resilience only can arise in the presence of resources for buffering these demands. Survey data were collected from 1,189 German public employees, 380 participants were included for analysis. The results suggest that the public service was resilient against the crisis and that the shift to telework was not as demanding as expected.
Dieses Sonderheft der Schriftenreihe des Lehrstuhls für Public und Nonprofit Management präsentiert Ergebnisse eines studentischen Beratungsprojekts aus dem Wintersemester 2018/19. Dabei wurde eine Vision für eine digitalisierte öffentliche Verwaltung entworfen. Unter Anwendung von Szenariomethoden wurden Zukunftsszenarien entwickelt und getestet, die sich entweder mit Bürger*innen und Unternehmen als Kund*innen der Verwaltung, den öffentlich Beschäftigen oder der Aufbau- und Ablauforganisation in der Verwaltung beschäftigen.
Neue Talente braucht das Amt
(2018)
Stellenabbau und demografischer Wandel führen zu Rekrutierungsschwierigkeiten und einem Mangel an talentierten Nachwuchskräften in der öffentlichen Verwaltung. Gleichzeitig stellen sich neue Anforderungen an öffentliche Behörden, die eine andere Qualifikation der Beschäftigten nach sich ziehen. Gerade öffentliche Dienste mit geschlossenen Personalsystemen brauchen daher eine stärkere Flexibilität in der Nachwuchsrekrutierung und -ausbildung. Traineeprogramme können hier Abhilfe schaffen.
Traineeprogramme können im öffentlichen Dienst zur Rekrutierung und Ausbildung von Nachwuchskräften dienen. Solche Programme werden, im Gegensatz zur Privatwirtschaft, wo diese schon seit einigen Jahrzehnten Anwendung finden, im deutschen öffentlichen Dienst erst seit einigen Jahren durchgeführt. Eine erste empirische Erhebung zeigt nun, dass Traineeprogramme im öffentlichen Sektor gut geeignet sind, um Nachwuchskräfte auszubilden und in der Organisation zu sozialisieren. Als entscheidende Einflussfaktoren konnten eine klare Struktur des Programms, ein effektives off-the-job Training, bereichsübergreifende Projektarbeit, der Umfang der Betreuung der Trainees und der Einsatz der jeweiligen Behördenleitung für das Programm identifiziert werden. Deutlich wurde auch, dass während der Einführung eines Traineeprogramms die Trainee-Betreuer entsprechend vorbereitet werden müssen und in den Behörden Akzeptanz für diese neue Form der Nachwuchsgewinnung geschaffen werden muss (Change Management). Die Ergebnisse zeigen jedoch ebenso, dass sich solche Programme nicht zur Personalentwicklung bereits Beschäftigter eignen.
More than a century ago the phenomenon of non-Mendelian inheritance (NMI), defined as any type of inheritance pattern in which traits do not segregate in accordance with Mendel’s laws, was first reported. In the plant kingdom three genomic compartments, the nucleus, chloroplast, and mitochondrion, can participate in such a phenomenon. High-throughput sequencing (HTS) proved to be a key technology to investigate NMI phenomena by assembling and/or resequencing entire genomes. However, generation, analysis and interpretation of such datasets remain challenging by the multi-layered biological complexity. To advance our knowledge in the field of NMI, I conducted three studies involving different HTS technologies and implemented two new algorithms to analyze them.
In the first study I implemented a novel post-assembly pipeline, called Semi-Automated Graph-Based Assembly Curator (SAGBAC), which visualizes non-graph-based assemblies as graphs, identifies recombinogenic repeat pairs (RRPs), and reconstructs plant mitochondrial genomes (PMG) in a semiautomated workflow. We applied this pipeline to assemblies of three Oenothera species resulting in a spatially folded and circularized model. This model was confirmed by PCR and Southern blot analyses and was used to predict a defined set of 70 PMG isoforms. With Illumina Mate Pair and PacBio RSII data, the stoichiometry of the RRPs was determined quantitatively differing up to three-fold.
In the second study I developed a post-multiple sequence alignment algorithm, called correlation mapping (CM), which correlates segment-wise numbers of nucleotide changes to a numeric ascertainable phenotype. We applied this algorithm to 14 wild type and 18 mutagenized plastome assemblies within the Oenothera genus and identified two genes, accD and ycf2 that may cause the competitive behavior of plastid genotypes as plastids can be biparental inherited in Oenothera. Moreover, lipid composition of the plastid envelope membrane is affected by polymorphisms within these two genes.
For the third study, I programmed a pipeline to investigate a NMI phenomenon, known as paramutation, in tomato by analyzing DNA and bisulfite sequencing data as well as microarray data. We identified the responsible gene (Solyc02g0005200) and were able to fully repress its caused phenotype by heterologous complementation with a paramutation insensitive transgene of the Arabidopsis thaliana orthologue. Additionally, a suppressor mutant shows a globally altered DNA methylation pattern and carries a large deletion leading to a gene fusion involving a histone deacetylase.
In conclusion, my developed and implemented algorithms and data analysis pipelines are suitable to investigate NMI and led to novel insights about such phenomena by reconstructing PMGs (SAGBAC) as a requirement to study mitochondria-associated phenotypes, by identifying genes (CM) causing interplastidial competition as well by applying a DNA/Bisulfite-seq analysis pipeline to shed light in a transgenerational epigenetic inheritance phenomenon.
Horomedon und Laokoon
(2011)
Nanostructured inorganic materials are routinely synthesized by the use of templates. Depending on the synthesis conditions of the product material, either “soft” or “hard” templates can be applied. For sol-gel processes, usually “soft” templating techniques are employed, while “hard” templates are used for high temperature synthesis pathways. In classical templating approaches, the template has the unique role of structure directing agent, in the sense that it is not participating to the chemical formation of the resulting material. This work investigates a new templating pathway to nanostructured materials, where the template is also a reagent in the formation of the final material. This concept is described as “reactive templating” and opens a synthetic path toward materials which cannot be synthesised on a nanometre scale by classical templating approaches. Metal nitrides are such kind of materials. They are usually produced by the conversion of metals or metal oxides in ammonia flow at high temperature (T > 1000°C), which make the application of classical templating techniques difficult. Graphitic carbon nitride, g-C3N4, despite its fundamental and theoretical importance, is probably one of the most promising materials to complement carbon in material science and many efforts are put in the synthesis of this material. A simple polyaddition/elimination reaction path at high temperature (T = 550°C) allows the polymerisation of cyanamide toward graphitic carbon nitride solids. By hard templating, using nanostructured silica or aluminium oxide as nanotemplates, a variety of nanostructured graphitic carbon nitrides such as nanorods, nanotubes, meso- and macroporous powders could be obtained by nanocasting or nanocoating. Due to the special semi-conducting properties of the graphitic carbon nitride matrix, the nanostructured graphitic carbon nitrides show unexpected catalytic activity for the activation of benzene in Friedel-Crafts type reactions, making this material an interesting metal free catalyst. Furthermore, due to the chemical composition of g-C3N4 and the fact that it is totally decomposed at temperatures between 600°C and 800°C even under inert atmosphere, g-C3N4 was shown to be a good nitrogen donor for the synthesis of early transition metal nitrides at high temperatures. Thus using the nanostructured carbon nitrides as “reactive templates” or “nanoreactors”, various metal nitride nanostructures, such as nanoparticles and porous frameworks could be obtained at high temperature. In this approach the carbon nitride nanostructure played both the role of the nitrogen source and of the exotemplate, imprinting its size and shape to the resulting metal nitride nanostructure.