@phdthesis{Peter2019,
  author    = {Peter, Franziska},
  title     = {Transition to synchrony in finite Kuramoto ensembles},
  doi       = {10.25932/publishup-42916},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-429168},
  school      = {Universit{\"a}t Potsdam},
  pages     = {vi, 93},
  year      = {2019},
  abstract  = {Synchronisation - die Ann{\"a}herung der Rhythmen gekoppelter selbst oszillierender Systeme - ist ein faszinierendes dynamisches Ph{\"a}nomen, das in vielen biologischen, sozialen und technischen Systemen auftritt. Die vorliegende Arbeit befasst sich mit Synchronisation in endlichen Ensembles schwach gekoppelter selbst-erhaltender Oszillatoren mit unterschiedlichen nat{\"u}rlichen Frequenzen. Das Standardmodell f{\"u}r dieses kollektive Ph{\"a}nomen ist das Kuramoto-Modell - unter anderem aufgrund seiner L{\"o}sbarkeit im thermodynamischen Limes unendlich vieler Oszillatoren. {\"A}hnlich einem thermodynamischen Phasen{\"u}bergang zeigt im Fall unendlich vieler Oszillatoren ein Ordnungsparameter den {\"U}bergang von Inkoh{\"a}renz zu einem partiell synchronen Zustand an, in dem ein Teil der Oszillatoren mit einer gemeinsamen Frequenz rotiert. Im endlichen Fall treten Fluktuationen auf. In dieser Arbeit betrachten wir den bisher wenig beachteten Fall von bis zu wenigen hundert Oszillatoren, unter denen vergleichbar starke Fluktuationen auftreten, bei denen aber ein Vergleich zu Frequenzverteilungen im unendlichen Fall m{\"o}glich ist. Zun{\"a}chst definieren wir einen alternativen Ordnungsparameter zur Feststellung einer kollektiven Mode im endlichen Kuramoto-Modell. Dann pr{\"u}fen wir die Abh{\"a}ngigkeit des Synchronisationsgrades und der mittleren Rotationsfrequenz der kollektiven Mode von Eigenschaften der nat{\"u}rlichen Frequenzverteilung f{\"u}r verschiedene Kopplungsst{\"a}rken. Wir stellen dabei zun{\"a}chst numerisch fest, dass der Synchronisationsgrad stark von der Form der Verteilung (gemessen durch die Kurtosis) und die Rotationsfrequenz der kollektiven Mode stark von der Asymmetrie der Verteilung (gemessen durch die Schiefe) der nat{\"u}rlichen Frequenzen abh{\"a}ngt. Beides k{\"o}nnen wir im thermodynamischen Limes analytisch verifizieren. Mit diesen Ergebnissen k{\"o}nnen wir Erkenntnisse anderer Autoren besser verstehen und verallgemeinern. Etwas abseits des roten Fadens dieser Arbeit finden wir außerdem einen analytischen Ausdruck f{\"u}r die Volumenkontraktion im Phasenraum. Der zweite Teil der Arbeit konzentriert sich auf den ordnenden Effekt von Fluktuationen, die durch die Endlichkeit des Systems zustande kommen. Im unendlichen Modell sind die Oszillatoren eindeutig in koh{\"a}rent und inkoh{\"a}rent und damit in geordnet und ungeordnet getrennt. Im endlichen Fall k{\"o}nnen die auftretenden Fluktuationen zus{\"a}tzliche Ordnung unter den asynchronen Oszillatoren erzeugen. Das grundlegende Prinzip, die rauschinduzierte Synchronisation, ist aus einer Reihe von Publikationen bekannt. Unter den gekoppelten Oszillatoren n{\"a}hern sich die Phasen aufgrund der Fluktuationen des Ordnungsparameters an, wie wir einerseits direkt numerisch zeigen und andererseits mit einem Synchronisationsmaß aus der gerichteten Statistik zwischen Paaren passiver Oszillatoren nachweisen. Wir bestimmen die Abh{\"a}ngigkeit dieses Synchronisationsmaßes vom Verh{\"a}ltnis von paarweiser nat{\"u}rlicher Frequenzdifferenz zur Varianz der Fluktuationen. Dabei finden wir eine gute {\"U}bereinstimmung mit einem einfachen analytischen Modell, in welchem wir die deterministischen Fluktuationen des Ordnungsparameters durch weißes Rauschen ersetzen.},
  language  = {en}
}
@phdthesis{Kurpiers2019,
  author    = {Kurpiers, Jona},
  title     = {Probing the pathways of free charge generation and recombination in organic solar cells},
  doi       = {10.25932/publishup-42909},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-429099},
  school      = {Universit{\"a}t Potsdam},
  pages     = {VI, 128, xxi},
  year      = {2019},
  abstract  = {Organic semiconductors are a promising class of materials. Their special properties are the particularly good absorption, low weight and easy processing into thin films. Therefore, intense research has been devoted to the realization of thin film organic solar cells (OPVs). Because of the low dielectric constant of organic semiconductors, primary excitations (excitons) are strongly bound and a type II heterojunction needs to be introduced to split these excitations into free charges. Therefore, most organic solar cells consist of at least an electron donor and electron acceptor material. For such donor acceptor systems mainly three states are relevant; the photoexcited exciton on the donor or acceptor material, the charge transfer state at the donor-acceptor interface and the charge separated state of a free electron and hole. The interplay between these states significantly determines the efficiency of organic solar cells. Due to the high absorption and the low charge carrier mobilities, the active layers are usually thin but also, exciton dissociation and free charge formation proceeds rapidely, which makes the study of carrier dynamics highly challenging. Therefore, the focus of this work was first to install new experimental setups for the investigation of the charge carrier dynamics in complete devices with superior sensitivity and time resolution and, second, to apply these methods to prototypical photovoltaic materials to address specific questions in the field of organic and hybrid photovoltaics. Regarding the first goal, a new setup combining transient absorption spectroscopy (TAS) and time delayed collection field (TDCF) was designed and installed in Potsdam. An important part of this work concerned the improvement of the electronic components with respect to time resolution and sensitivity. To this end, a highly sensitive amplifier for driving and detecting the device response in TDCF was developed. This system was then applied to selected organic and hybrid model systems with a particular focus on the understanding of the loss mechanisms that limit the fill factor and short circuit current of organic solar cells. The first model system was a hybrid photovoltaic material comprising inorganic quantum dots decorated with organic ligands. Measurements with TDCF revealed fast free carrier recombination, in part assisted by traps, while bias-assisted charge extraction measurements showed high mobility. The measured parameters then served as input for a successful description of the device performance with an analytical model. With a further improvement of the instrumentation, a second topic was the detailed analysis of non-geminate recombination in a disordered polymer:fullerene blend where an important question was the effect of disorder on the carrier dynamics. The measurements revealed that early time highly mobile charges undergo fast non-geminate recombination at the contacts, causing an apparent field dependence of free charge generation in TDCF experiments if not conducted properly. On the other hand, recombination the later time scale was determined by dispersive recombination in the bulk of the active layer, showing the characteristics of carrier dynamics in an exponential density of state distribution. Importantly, the comparison with steady state recombination data suggested a very weak impact of non-thermalized carriers on the recombination properties of the solar cells under application relevant illumination conditions. Finally, temperature and field dependent studies of free charge generation were performed on three donor-acceptor combinations, with two donor polymers of the same material family blended with two different fullerene acceptor molecules. These particular material combinations were chosen to analyze the influence of the energetic and morphology of the blend on the efficiency of charge generation. To this end, activation energies for photocurrent generation were accurately determined for a wide range of excitation energies. The results prove that the formation of free charge is via thermalized charge transfer states and does not involve hot exciton splitting. Surprisingly, activation energies were of the order of thermal energy at room temperature. This led to the important conclusion that organic solar cells perform well not because of predominate high energy pathways but because the thermalized CT states are weakly bound. In addition, a model is introduced to interconnect the dissociation efficiency of the charge transfer state with its recombination observable with photoluminescence, which rules out a previously proposed two-pool model for free charge formation and recombination. Finally, based on the results, proposals for the further development of organic solar cells are formulated.},
  language  = {en}
}
@phdthesis{Kav2019,
  author    = {Kav, Batuhan},
  title     = {Membrane adhesion mediated via lipid-anchored saccharides},
  doi       = {10.25932/publishup-42879},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-428790},
  school      = {Universit{\"a}t Potsdam},
  pages     = {125},
  year      = {2019},
  abstract  = {Membrane adhesion is a fundamental biological process in which membranes are attached to neighboring membranes or surfaces. Membrane adhesion emerges from a complex interplay between the binding of membrane-anchored receptors/ligands and the membrane properties. In this work, we study membrane adhesion mediated by lipid-anchored saccharides using microsecond-long full-atomistic molecular dynamics simulations. Motivated by neutron scattering experiments on membrane adhesion via lipid-anchored saccharides, we investigate the role of LeX, Lac1, and Lac2 saccharides and membrane fluctuations in membrane adhesion. We study the binding of saccharides in three different systems: for saccharides in water, for saccharides anchored to essentially planar membranes at fixed separations, and for saccharides anchored to apposing fluctuating membranes. Our simulations of two saccharides in water indicate that the saccharides engage in weak interactions to form dimers. We find that the binding occurs in a continuum of bound states instead of a certain number of well-defined bound structures, which we term as "diffuse binding". The binding of saccharides anchored to essentially planar membranes strongly depends on separation of the membranes, which is fixed in our simulation system. We show that the binding constants for trans-interactions of two lipid-anchored saccharides monotonically decrease with increasing separation. Saccharides anchored to the same membrane leaflet engage in cis-interactions with binding constants comparable to the trans-binding constants at the smallest membrane separations. The interplay of cis- and trans-binding can be investigated in simulation systems with many lipid-anchored saccharides. For Lac2, our simulation results indicate a positive cooperativity of trans- and cis-binding. In this cooperative binding the trans-binding constant is enhanced by the cis-interactions. For LeX, in contrast, we observe no cooperativity between trans- and cis-binding. In addition, we determine the forces generated by trans-binding of lipid-anchored saccharides in planar membranes from the binding-induced deviations of the lipid-anchors. We find that the forces acting on trans-bound saccharides increase with increasing membrane separation to values of the order of 10 pN. The binding of saccharides anchored to the fluctuating membranes results from an interplay between the binding properties of the lipid-anchored saccharides and membrane fluctuations. Our simulations, which have the same average separation of the membranes as obtained from the neutron scattering experiments, yield a binding constant larger than in planar membranes with the same separation. This result demonstrates that membrane fluctuations play an important role at average membrane separations which are seemingly too large for effective binding. We further show that the probability distribution of the local separation can be well approximated by a Gaussian distribution. We calculate the relative membrane roughness and show that our results are in good agreement with the roughness values reported from the neutron scattering experiments.},
  language  = {en}
}
@phdthesis{Solopow2019,
  author    = {Solopow, Sergej},
  title     = {Wavelength dependent demagnetization dynamics in Co2MnGa Heusler-alloy},
  doi       = {10.25932/publishup-42786},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-427860},
  school      = {Universit{\"a}t Potsdam},
  pages     = {91},
  year      = {2019},
  abstract  = {In dieser Arbeit haben wir ultraschnelle Entmagnetisierung an einer Heusler-Legierung untersucht. Es handelt sich um ein Halbmetall, das sich in einer ferromagnetischen Phase befindet. Die Besonderheit dieses Materials besteht im Aufbau einer Bandstruktur. Diese bildet Zustandsdichten, in der die Majorit{\"a}tselektronen eine metallische B{\"a}nderbildung aufweisen und die Minorit{\"a}tselektronen eine Bandl{\"u}cke in der N{\"a}he des Fermi-Niveaus aufweisen, das dem Aufbau eines Halbleiters entspricht. Mit Hilfe der Pump-Probe-Experimente haben wir zeitaufgel{\"o}ste Messungen durchgef{\"u}hrt. F{\"u}r das Pumpen wurden ultrakurze Laserpulse mit einer Pulsdauer von 100 fs benutzt. Wir haben dabei zwei verschiedene Wellenl{\"a}ngen mit 400 nm und 1240 nm benutzt, um den Effekt der Prim{\"a}ranregung und der Bandl{\"u}cke in den Minorit{\"a}tszust{\"a}nden zu untersuchen. Dabei wurde zum ersten Mal OPA (Optical Parametrical Amplifier) f{\"u}r die Erzeugung der langwelligen Pulse an der FEMTOSPEX-Beamline getestet und erfolgreich bei den Experimenten verwendet. Wir haben Wellenl{\"a}ngen bedingte Unterschiede in der Entmagnetisierungszeit gemessen. Mit der Erh{\"o}hung der Photonenenergie ist der Prozess der Entmagnetisierung deutlich schneller als bei einer niedrigeren Photonenenergie. Wir verkn{\"u}pften diese Ergebnisse mit der Existenz der Energiel{\"u}cke f{\"u}r Minorit{\"a}tselektronen. Mit Hilfe lokaler Elliot-Yafet-Streuprozesse k{\"o}nnen die beobachteten Zeiten gut erkl{\"a}rt werden. Wir haben in dieser Arbeit auch eine neue Probe-Methode f{\"u}r die Magnetisierung angewandt und somit experimentell deren Effektivit{\"a}t, n{\"a}mlich XMCD in Refletiongeometry, best{\"a}tigen k{\"o}nnen. Statische Experimente liefern somit deutliche Indizien daf{\"u}r, dass eine magnetische von einer rein elektronischen Antwort des Systems getrennt werden kann. Unter der Voraussetzung, dass die Photonenenergie der R{\"o}ntgenstrahlung auf die L3 Kante des entsprechenden Elements eingestellt, ein geeigneter Einfallswinkel gew{\"a}hlt und die zirkulare Polarisation fixiert wird, ist es m{\"o}glich, diese Methode zur Analyse magnetischer und elektronischer Respons anzuwenden.},
  language  = {en}
}
@article{SarhanKoopmanSchuetzetal.2019,
  author    = {Sarhan, Radwan Mohamed and Koopman, Wouter-Willem Adriaan and Schuetz, Roman and Schmid, Thomas and Liebig, Ferenc and Koetz, Joachim and Bargheer, Matias},
  title     = {The importance of plasmonic heating for the plasmondriven photodimerization of 4-nitrothiophenol},
  series = {Scientific Reports},
  volume    = {9},
  journal   = {Scientific Reports},
  publisher = {Macmillan Publishers Limited},
  address   = {London},
  issn      = {2045-2322},
  doi       = {10.1038/s41598-019-38627-2},
  pages     = {8},
  year      = {2019},
  abstract  = {Metal nanoparticles form potent nanoreactors, driven by the optical generation of energetic electrons and nanoscale heat. The relative influence of these two factors on nanoscale chemistry is strongly debated. This article discusses the temperature dependence of the dimerization of 4-nitrothiophenol (4-NTP) into 4,4′-dimercaptoazobenzene (DMAB) adsorbed on gold nanoflowers by Surface-Enhanced Raman Scattering (SERS). Raman thermometry shows a significant optical heating of the particles. The ratio of the Stokes and the anti-Stokes Raman signal moreover demonstrates that the molecular temperature during the reaction rises beyond the average crystal lattice temperature of the plasmonic particles. The product bands have an even higher temperature than reactant bands, which suggests that the reaction proceeds preferentially at thermal hot spots. In addition, kinetic measurements of the reaction during external heating of the reaction environment yield a considerable rise of the reaction rate with temperature. Despite this significant heating effects, a comparison of SERS spectra recorded after heating the sample by an external heater to spectra recorded after prolonged illumination shows that the reaction is strictly photo-driven. While in both cases the temperature increase is comparable, the dimerization occurs only in the presence of light. Intensity dependent measurements at fixed temperatures confirm this finding.},
  language  = {en}
}
@phdthesis{Cecchini2019,
  author    = {Cecchini, Gloria},
  title     = {Improving network inference by overcoming statistical limitations},
  doi       = {10.25932/publishup-42670},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-426705},
  school      = {Universit{\"a}t Potsdam},
  pages     = {124},
  year      = {2019},
  abstract  = {A reliable inference of networks from data is of key interest in many scientific fields. Several methods have been suggested in the literature to reliably determine links in a network. These techniques rely on statistical methods, typically controlling the number of false positive links, but not considering false negative links. In this thesis new methodologies to improve network inference are suggested. Initial analyses demonstrate the impact of falsepositive and false negative conclusions about the presence or absence of links on the resulting inferred network. Consequently, revealing the importance of making well-considered choices leads to suggest new approaches to enhance existing network reconstruction methods. A simulation study, presented in Chapter 3, shows that different values to balance false positive and false negative conclusions about links should be used in order to reliably estimate network characteristics. The existence of type I and type II errors in the reconstructed network, also called biased network, is accepted. Consequently, an analytic method that describes the influence of these two errors on the network structure is explored. As a result of this analysis, an analytic formula of the density of the biased vertex degree distribution is found (Chapter 4). In the inverse problem, the vertex degree distribution of the true underlying network is analytically reconstructed, assuming the probabilities of type I and type II errors. Chapters 4-5 show that the method is robust to incorrect estimates of α and β within reasonable limits. In Chapter 6, an iterative procedure to enhance this method is presented in the case of large errors on the estimates of α and β. The investigations presented so far focus on the influence of false positive and false negative links on the network characteristics. In Chapter 7, the analysis is reversed - the study focuses on the influence of network characteristics on the probability of type I and type II errors, in the case of networks of coupled oscillators. The probabilities of α and β are influenced by the shortest path length and the detour degree, respectively. These results have been used to improve the network reconstruction, when the true underlying network is not known a priori, introducing a novel and advanced concept of threshold.},
  language  = {en}
}
@phdthesis{Kegelmann2019,
  author    = {Kegelmann, Lukas},
  title     = {Advancing charge selective contacts for efficient monolithic perovskite-silicon tandem solar cells},
  doi       = {10.25932/publishup-42642},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-426428},
  school      = {Universit{\"a}t Potsdam},
  pages     = {v, 155},
  year      = {2019},
  abstract  = {Hybrid organic-inorganic perovskites are one of the most promising material classes for photovoltaic energy conversion. In solar cells, the perovskite absorber is sandwiched between n- and p-type contact layers which selectively transport electrons and holes to the cell's cathode and anode, respectively. This thesis aims to advance contact layers in perovskite solar cells and unravel the impact of interface and contact properties on the device performance. Further, the contact materials are applied in monolithic perovskite-silicon heterojunction (SHJ) tandem solar cells, which can overcome the single junction efficiency limits and attract increasing attention. Therefore, all contact layers must be highly transparent to foster light harvesting in the tandem solar cell design. Besides, the SHJ device restricts processing temperatures for the selective contacts to below 200°C. A comparative study of various electron selective contact materials, all processed below 180°C, in n-i-p type perovskite solar cells highlights that selective contacts and their interfaces to the absorber govern the overall device performance. Combining fullerenes and metal-oxides in a TiO2/PC60BM (phenyl-C60-butyric acid methyl ester) double-layer contact allows to merge good charge extraction with minimized interface recombination. The layer sequence thereby achieved high stabilized solar cell performances up to 18.0\% and negligible current-voltage hysteresis, an otherwise pronounced phenomenon in this device design. Double-layer structures are therefore emphasized as a general concept to establish efficient and highly selective contacts. Based on this success, the concept to combine desired properties of different materials is transferred to the p-type contact. Here, a mixture of the small molecule Spiro-OMeTAD [2,2',7,7'-tetrakis(N,N-di-p-methoxyphenylamine)-9,9'-spirobifluoren] and the doped polymer PEDOT [poly(3,4-ethylenedioxythiophene)] is presented as a novel hole selective contact. PEDOT thereby remarkably suppresses charge recombination at the perovskite surface, allowing an increase of quasi-Fermi level splitting in the absorber. Further, the addition of Spiro-OMeTAD into the PEDOT layer is shown to enhance charge extraction at the interface and allow high efficiencies up to 16.8\%. Finally, the knowledge on contact properties is applied to monolithic perovskite-SHJ tandem solar cells. The main goal is to optimize the top contact stack of doped Spiro-OMeTAD/molybdenum oxide(MoOx)/ITO towards higher transparency by two different routes. First, fine-tuning of the ITO deposition to mitigate chemical reduction of MoOx and increase the transmittance of MoOx/ITO stacks by 25\%. Second, replacing Spiro-OMeTAD with the alternative hole transport materials PEDOT/Spiro-OMeTAD mixtures, CuSCN or PTAA [poly(triaryl amine)]. Experimental results determine layer thickness constrains and validate optical simulations, which subsequently allow to realistically estimate the respective tandem device performances. As a result, PTAA represents the most promising replacement for Spiro-OMeTAD, with a projected increase of the optimum tandem device efficiency for the herein used architecture by 2.9\% relative to 26.5\% absolute. The results also reveal general guidelines for further performance gains of the technology.},
  language  = {en}
}
@phdthesis{Eckert2019,
  author    = {Eckert, Sebastian},
  title     = {Accessing active sites of molecular proton dynamics},
  doi       = {10.25932/publishup-42587},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-425870},
  school      = {Universit{\"a}t Potsdam},
  pages     = {xviii, 193},
  year      = {2019},
  abstract  = {The unceasing impact of intense sunlight on earth constitutes a continuous source of energy fueling countless natural processes. On a molecular level, the energy contained in the electromagnetic radiation is transferred through photochemical processes into chemical or thermal energy. In the course of such processes, photo-excitations promote molecules into thermally inaccessible excited states. This induces adaptations of their molecular geometry according to the properties of the excited state. Decay processes towards energetically lower lying states in transient molecular geometries result in the formation of excited state relaxation pathways. The photo-chemical relaxation mechanisms depend on the studied system itself, the interactions with its chemical environment and the character of the involved states. This thesis focuses on systems in which photo-induced deprotonation processes occur at specific atomic sites. To detect these excited-state proton dynamics at the affected atoms, a local probe of molecular electronic structure is required. Therefore, site-selective and orbital-specific K-edge soft X-ray spectroscopy techniques are used here to detect photo-induced proton dynamics in gaseous and liquid sample environments. The protonation of nitrogen (N) sites in organic molecules and the oxygen (O) atom in the water molecule are probed locally through transitions between 1s orbitals and the p-derived molecular valence electronic structure. The used techniques are X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS). Both yield access to the unoccupied local valence electronic structure, whereas the latter additionally probes occupied states. We apply these probes in optical pump X-ray probe experiments to investigate valence excited-state proton transfer capabilities of aqueous 2-thiopyridone. A characteristic shift of N K-edge X-ray absorption resonances as well as a distinct X-ray emission line are established by us as spectral fingerprints of N deprotonation in the system. We utilize them to identify photo-induced N deprotonation of 2-thiopyridone on femtosecond timescales, in optical pump N K-edge RIXS probe measurements. We further establish excited state proton transfer mechanisms on picosecond and nanosecond timescales along the dominant relaxation pathways of 2-thiopyridone using transient N K-edge XAS. Despite being an excellent probe mechanism for valence excited-state proton dynamics, the K-edge core-excitation itself also disturbs the electronic structure at specific sites of a molecule. The rapid reaction of protons to 1s photo-excitations can yield directional structural distortions within the femtosecond core-excited state lifetime. These directional proton dynamics can change the energetic separation of eigenstates of the system and alter probabilities for radiative decay between them. Both effects yield spectral signatures of the dynamics in RIXS spectra. Using these signatures of RIXS transitions into electronically excited states, we investigate proton dynamics induced by N K-edge excitation in the amino-acid histidine. The minor core-excited state dynamics of histidine in basic and neutral chemical environments allow us to establish XAS and RIXS spectral signatures of different N protonation states at its imidazole N sites. Based on these signatures, we identify an excitation-site-independent N-H dissociation for N K-edge excitation under acidic conditions. Such directional structural deformations, induced by core-excitations, also make proton dynamics in electronic ground states accessible through RIXS transitions into vibrationally excited states. In that context, we interpret high resolution RIXS spectra of the water molecule for three O K-edge resonances based on quantum-chemical wave packet propagation simulations. We show that highly oriented ground state vibrational modes of coupled nuclear motion can be populated through RIXS processes by preparation of core-excited state nuclear wave packets with the same directionality. Based on that, we analytically derive the possibility to extract one-dimensional directional cuts through potential energy surfaces of molecular systems from the corresponding RIXS spectra. We further verify this concept through the extraction of the gas-phase water ground state potential along three coordinates from experimental data in comparison to quantum-chemical simulations of the potential energy surface. This thesis also contains contributions to instrumentation development for investigations of photo-induced molecular dynamics at high brilliance X-ray light sources. We characterize the setup used for the transient valence-excited state XAS measurements of 2-thiopyridone. Therein, a sub-micrometer thin liquid sample environment is established employing in-vacuum flat-jet technology, which enables a transmission experimental geometry. In combination with a MHz-laser system, we achieve a high detection sensitivity for photo-induced X-ray absorption changes. Additionally, we present conceptual improvements for temporal X-ray optical cross-correlation techniques based on transient changes of multilayer optical properties, which are crucial for the realization of femtosecond time-resolved studies at synchrotrons and free-electron lasers.},
  language  = {en}
}