Structural properties and energetics of diffuse Rb-87 clusters in three-dimension

A correlated two-body basis function is used to describe the three-dimensional bosonic clusters interacting via two-body van der Waals potential. We calculate the ground state and the zero orbital angular momentum excited states for Rb-N clusters with up to N = 40. We solve the many-particle Schrodinger equation by potential harmonics expansion method, which keeps all possible two-body correlations in the calculation and determines the lowest effective many-body potential. We study energetics and structural properties for such diffuse clusters both at dimer and tuned scattering length. The motivation of the present study is to investigate the possibility of formation of N-body clusters interacting through the van der Waals interaction. We also compare the system with the well studied He, Ne, and Ar clusters. We also calculate correlation properties and observe the generalised Tjon line for large cluster. We test the validity of the shape-independent potential in the calculation of the ground state energy of such diffuse cluster. These are the first such calculations reported for Rb clusters. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4730972]

Molecular Dynamics Investigations of PRODAN in a DLPC Bilayer

Molecular dynamics computer simulations have been performed to identify preferred positions of the fluorescent probe PRODAN in a fully hydrated DLPC bilayer in the fluid phase. In addition to the intramolecular charge-transfer first vertical excited state, we considered different charge distributions for the electronic ground state of the PRODAN molecule by distinct atomic charge models corresponding to the probe molecule in vacuum as well as polarized in a weak and a strong dielectric solvent (cyclohexane and water). Independent on the charge distribution model of PRODAN, we observed a preferential orientation of this molecule in the bilayer with the dimethylamino group pointing toward the membrane's center and the carbonyl oxygen toward the membrane's interface. However, changing the charge distribution model of PRODAN, independent of its initial position in the equilibrated DLPC membrane, we observed different preferential positions. For the ground state representation without polarization and the in-cyclohexane polarization, the probe maintains its position close to the membrane's center. Considering the in-water polarization model, the probe approaches more of the polar headgroup region of the bilayer, with a strong structural correlation with the choline group, exposing its oxygen atom to water molecules. PRODAN's representation of the first vertical excited state with the in-water polarization also approaches the polar region of the membrane with the oxygen atom exposed to the bilayer's hydration shell. However, this model presents a stronger structural correlation with the phosphate groups than the ground state. Therefore, we conclude that the orientation of the PRODAN molecule inside the DLPC membrane is well-defined, but its position is very sensitive to the effect of the medium polarization included here by different models for the atomic charge distribution of the probe.

Calculations of the spectral shifts and line profiles of alkaline earth atoms in liquid helium environment

Liquid configurations generated by Metropolis Monte Carlo simulations are used in time-dependent density functional theory calculations of the spectral line shifts and line profiles of the lowest lying excitation of the alkaline earth atoms, Be, Mg, Ca, Sr and Ba embedded in liquid helium. The results are in very good agreement with the available experimental data. Special attention is given to the calculated spectroscopic shift and the associated line broadening. The analysis specifies the inhomogeneous broadening of the three separate contributions due to the splitting of the s -> p transition of the alkaline earth atom in the liquid environment. (C) 2012 Elsevier B. V. All rights reserved.

Synthesis of unstable cyclic peroxides for chemiluminescence studies

Cyclic four-membered ring peroxides are important high-energy intermediates in a variety of chemi and bioluminescence transformations. Specifically, α-peroxylactones (1,2-dioxetanones) have been considered as model systems for efficient firefly bioluminescence. However, the preparation of such highly unstable compounds is extremely difficult and, therefore, only few research groups have been able to study the properties of these substances. In this study, the synthesis, purification and characterization of three 1,2-dioxetanones are reported and a detailed procedure for the known synthesis of diphenoyl peroxide, another important model compound for the chemical generation of electronically excited states, is provided. For most of these peroxides, the complete spectroscopic characterization is reported here for the first time.

Computational chemistry studies of UV induced processes in human skin

This thesis presents and uses the techniques of computational chemistry to explore two different processes induced in human skin by ultraviolet light. The first is the transformation of urocanic acid into a immunosuppressing agent, and the other is the enzymatic action of the 8-oxoguanine glycosylase enzyme. The photochemistry of urocanic acid is investigated by time-dependent density functional theory. Vertical absorption spectra of the molecule in different forms and environments is assigned and candidate states for the photochemistry at different wavelengths are identified. Molecular dynamics simulations of urocanic acid in gas phase and aqueous solution reveals considerable flexibility under experimental conditions, particularly for for the cis isomer where competition between intra- and inter-molecular interactions increases flexibility. A model to explain the observed gas phase photochemistry of urocanic acid is developed and it is shown that a reinterpretation in terms of a mixture between isomers significantly enhances the agreement between theory and experiment , and resolves several peculiarities in the spectrum. A model for the photochemistry in the aqueous phase of urocanic acid is then developed, in which two excited states governs the efficiency of photoisomerization. The point of entrance into a conical intersection seam is shown to explain the wavelength dependence of photoisomerization quantum yield. Finally some mechanistic aspects of the DNA repair enzyme 8-oxoguanine glycosylase is investigated with density functional theory. It is found that the critical amino acid of the active site can provide catalytic power in several different manners, and that a recent proposal involving a SN1 type of mechanism seems the most efficient one.

New materials for electrochemiluminescence

The study of electrochemiluminescence (ECL) involves photophysical and electrochemical aspects. Excited states are populated by an electrical stimulus. The most important applications are in the diagnostic field where a number of different biologically-relevant molecules (e.g. proteins and nucleic acids) can be recognized and quantified with a sensitivity and specificity previously not reachable. As a matter of fact the electrochemistry, differently to the classic techniques as fluorescence and chemiluminescence, allows to control the excited state generation spatially and temporally. The two research visits into A. J. Bard electrochemistry laboratories were priceless. Dr. Bard has been one of ECL pioneers, the first to introduce the technique and the one who discovered in 1972 the surprising emission of Ru(bpy)3 2+. I consider necessary to thank by now my supervisors Massimo and Francesco for their help and for giving me the great opportunity to know this unique science man that made me feel enthusiastic. I will never be grateful enough… Considering that the experimental techniques of ECL did not changed significantly in these last years the most convenient research direction has been the developing of materials with new or improved properties. In Chapter I the basics concepts and mechanisms of ECL are introduced so that the successive experiments can be easily understood. In the final paragraph the scopes of the thesis are briefly described. In Chapter II by starting from ECL experimental apparatus of Dr. Bard’s laboratories the design, assembly and preliminary tests of the new Bologna instrument are carefully described. The instrument assembly required to work hard but resulted in the introduction of the new technique in our labs by allowing the continuation of the ECL studies began in Texas. In Chapter III are described the results of electrochemical and ECL studies performed on new synthesized Ru(II) complexes containing tetrazolate based ligands. ECL emission has been investigated in solution and in solid thin films. The effect of the chemical protonation of the tetrazolate ring on ECL emission has been also investigated evidencing the possibility of a catalytic effect (generation of molecular hydrogen) of one of the complexes in organic media. Finally, after a series of preliminary studies on ECL emission in acqueous buffers, the direct interaction with calf thymus DNA of some complexes has been tested by ECL and photoluminescence (PL) titration. In Chapter IV different Ir(III) complexes have been characterized electrochemically and photophysically (ECL and PL). Some complexes were already well-known in literature for their high quantum efficiency whereas the remaining were new synthesized compounds containing tetrazolate based ligands analogous to those investigated in Chapt. III. During the tests on a halogenated complex was unexpectedly evidenced the possibility to follow the kinetics of an electro-induced chemical reaction by using ECL signal. In the last chapter (V) the possibility to use mono-use silicon chips electrodes as ECL analitycal devices is under investigation. The chapter begins by describing the chip structure and materials then a signal reproducibility study and geometry optimization is carried on by using two different complexes. In the following paragraphs is reported in detail the synthesis of an ECL label based on Ru(bpy)3 2+ and the chip functionalization by using a lipoic acid SAM and the same label. After some preliminary characterizations (mass spectroscopy TOF) has been demonstrated that by mean of a simple and fast ECL measurement it’s possible to confirm the presence of the coupling product SAM-label into the chip with a very high sensitivity. No signal was detected from the same system by using photoluminescence.

Untersuchungen über das Schalten photochromer Indolinospirobenzopyrane

Zusammenfassung Im Rahmen dieser Arbeit wurden grundlegende Aspekte der Photomodulation der Aktivität von Biomolekülen behandelt. Im ersten Teil der Arbeit wurde ein Weg ausgearbeitet, photochrome Indolinospirobenzopyrane kovalent an Immunoglobulin G zu koppeln. Dazu wurde ein vollständig wässriges Verfahren entwickelt, was die Synthese eines noch nicht in der Literatur beschriebenen wasserlöslichen und gleichzeitig zur Kopplung befähigten Indolinospirobenzopyrans voraussetzte. Der zweite Teil der Arbeit beschäftigte sich mit der spektroskopischen Charakterisierung einer Reihe von photochromen Indolinospirobenzopyranen. Zur Untersuchung der Kinetik des Schaltprozesses wurde die zeitaufgelöste, transiente Absorptionsspektroskopie eingesetzt. Die erhaltenen Daten wurden vor dem Hintergrund von in der Literatur postulierten Schaltmechanismen kontrovers diskutiert. Darüber hinaus wurden mit Hilfe der elektrooptischen Absorptionsmessung die Dipolmomente im Grundzustand und im ersten angeregten Zustand für eine Reihe von Indolinospirobenzopyranen bestimmt. Zur Durchführung der Messungen wurde die bestehende Apparatur zu Messung von photochromen Verbindungen im photostationären Gleichgewicht erweitert. Erwartungsgemäß wurden für die Merocyaninformen sehr große Dipolmomente um 18 Debye gefunden. Das Dipolmoment im ersten angeregten Zustand betrug dagegen nur etwa 12 Debye. Im Fall der Spiroformen war das Dipolmoment im Grundzustand klein (3-5 Debye), während es im ersten angeregten Zustand auf etwa 20 D anstieg.

Einzelspin-Asymmetrien in der elastischen Elektron-Proton-Streuung und die Beiträge der Strange-Quarks zu den Formfaktoren des Nukleons

Die A4-Kollaboration am Mainzer Mikrotron MAMI erforscht die Struktur des Protons mit Hilfe der elastischen Streuung polarisierter Elektronen an unpolarisiertem Wasserstoff. Bei longitudinaler Polarisation wird eine paritätsverletzende Asymmetrie im Wirkungsquerschnitt gemessen, die Aufschluß über den Beitrag der Strangeness zu den Vektor-Formfaktoren des Protons gibt. Bei transversaler Polarisation treten azimutale Asymmetrien auf, die auf Beiträge des Zwei-Photon-Austauschs zum Wirkungsquerschnitt zurückzuführen sind und den Zugriff auf den Imaginärteil der Zwei-Photon-Amplitude ermöglichen. Im Rahmen der vorliegenden Arbeit wurden Messungen bei zwei Impulsüberträgen und jeweils Longitudinal- und Transversalpolarisation durchgeführt und analysiert. Im Vordergrund standen die Extraktion der Rohasymmetrien aus den Daten, die Korrekturen der Rohasymmetrien auf apparative Asymmetrien, die Abschätzung des systematischen Fehlers und die Bestimmung der Strange-Formfaktoren aus den paritätsverletzenden Asymmetrien. Bei den Messungen mit Longitudinalpolarisation wurden die Asymmetrien zu A=(-5.59 +- 0.57stat +- 0.29syst)ppm bei Q^2=0.23 (GeV/c)^2 und A=(-1.39 +- 0.29stat +- 0.12syst)ppm bei Q^2=0.11(GeV/c)^2 bestimmt. Daraus lassen sich die Linearkombinationen der Strange-Formfaktoren zu GEs+0.225GMs= 0.029 +- 0.034 bzw. GEs+0.106GMs=0.070+-0.035 ermitteln. Die beiden Resultate stehen in Übereinstimmung mit anderen Experimenten und deuten darauf hin, daß es einen nichtverschwindenden Strangeness-Beitrag zu den Formfaktoren gibt. Bei den Messungen mit Transversalpolarisation wurden die azimutalen Asymmetrien zu A=(-8.51 +- 2.31stat +-0.89syst)ppm bei E=855 MeV und Q^2=0.23(GeV/c)^2 und zu A=(-8.59 +- 0.89stat +- 0.83syst)ppm bei E=569 MeV und Q^2=0.11(GeV/c)^2 bestimmt. Die Größe der gemessenen Asymmetrien belegt, daß beim Zwei-Photon-Austausch neben dem Grundzustand des Protons vor allem auch angeregte Zwischenzustände einen wesentlichen Beitrag liefern.

Ground state properties of neutron-rich Mg isotopes

Studies in regions of the nuclear chart in which the model predictions of properties of nuclei fail can bring a better understanding of the strong interaction in the nuclear medium. To such regions belongs the so called "island of inversion" centered around Ne, Na and Mg isotopes with 20 neutrons in which unexpected ground-state spins, large deformations and dense low-energy spectra appear. This is a strong argument that the magic N = 20 is not a closed shell in this area. In this thesis investigations of isotope shifts of stable 24,25,26Mg, as well as spins and magnetic moments of short-lived 29,31Mg are presented. The successful studies were performed at the ISOLDE facility at CERN using collinear laser and beta-NMR spectroscopy techniques. The isotopes were investigated as single-charged ions in the 280-nm transition from the atomic ground state 2S1/2 to one of the two lowest excited states 2P1/2,3/2 using continuous wave laser beams. The isotope-shift measurements with fluorescence detection for the three stable isotopes show that it is feasible to perform the same studies on radioactive Mg isotopes up to the "island of inversion". This will allow to determine differences in the mean charge square radii and interpret them in terms of deformation. The high detection efficiency for beta particles and optical pumping close to saturation allowed to obtain very good beta-asymmetry signals for 29Mg and 31Mg with half-lives around 1 s and production yields about 10^5 ions/s. For this purpose the ions were implanted into a host crystal lattice. Such detection of the atomic resonances revealed their hyperfine structure, which gives the sign and a first estimate of the value of the magnetic moment. The nuclear magnetic resonance gave also their g-factors with the relative uncertainty smaller than 0.2 %. By combining the two techniques also the nuclear spin of both isotopes could be unambiguously determined. The measured spins and g-factors show that 29Mg with 17 neutrons lies outside the "island of inversion". On the other hand, 31Mg with 19 neutrons has an unexpected ground-state spin which can be explained only by promoting at least two neutrons across the N = 20 shell gap. This places the above nucleus inside the "island". However, modern shell-model approaches cannot predict this level as the ground state but only as one of the low-lying states, even though they reproduce very well the experimental g-factor. This indicates that modifications to the available interactions are required. Future measurements include isotope shift measurements on radioactive Mg isotopes and beta-NMR studies on 33Mg.

Feasibility study of performing high precision gamma spectroscopy of lambda lambda hypernuclei in the PANDA experiment

Hypernuclear physics is currently attracting renewed interest, due tornthe important role of hypernuclei spectroscopy rn(hyperon-hyperon and hyperon-nucleon interactions) rnas a unique toolrnto describe the baryon-baryon interactions in a unified way and to rnunderstand the origin of their short-range.rnrnHypernuclear research will be one of the main topics addressed by the {sc PANDA} experimentrnat the planned Facility for Antiproton and Ion Research {sc FAIR}.rnThanks to the use of stored $overline{p}$ beams, copiousrnproduction of double $Lambda$ hypernuclei is expected at thern{sc PANDA} experiment, which will enable high precision $gamma$rnspectroscopy of such nuclei for the first time.rnAt {sc PANDA} excited states of $Xi^-$ hypernuclei will be usedrnas a basis for the formation of double $Lambda$ hypernuclei.rnFor their detection, a devoted hypernuclear detector setup is planned. This setup consists ofrna primary nuclear target for the production of $Xi^{-}+overline{Xi}$ pairs, a secondary active targetrnfor the hypernuclei formation and the identification of associated decay products and a germanium array detector to perform $gamma$ spectroscopy.rnrnIn the present work, the feasibility of performing high precision $gamma$rnspectroscopy of double $Lambda$ hypernuclei at the {sc PANDA} experiment has been studiedrnby means of a Monte Carlo simulation. For this issue, the designing and simulation of the devoted detector setup as well as of the mechanism to produce double $Lambda$ hypernuclei have been optimizedrntogether with the performance of the whole system. rnIn addition, the production yields of double hypernuclei in excitedrnparticle stable states have been evaluated within a statistical decay model.rnrnA strategy for the unique assignment of various newly observed $gamma$-transitions rnto specific double hypernuclei has been successfully implemented by combining the predicted energy spectra rnof each target with the measurement of two pion momenta from the subsequent weak decays of a double hypernucleus.rn% Indeed, based on these Monte Carlo simulation, the analysis of the statistical decay of $^{13}_{Lambda{}Lambda}$B has been performed. rn% As result, three $gamma$-transitions associated to the double hypernuclei $^{11}_{Lambda{}Lambda}$Bern% and to the single hyperfragments $^{4}_{Lambda}$H and $^{9}_{Lambda}$Be, have been well identified.rnrnFor the background handling a method based on time measurement has also been implemented.rnHowever, the percentage of tagged events related to the production of $Xi^{-}+overline{Xi}$ pairs, variesrnbetween 20% and 30% of the total number of produced events of this type. As a consequence, further considerations have to be made to increase the tagging efficiency by a factor of 2.rnrnThe contribution of the background reactions to the radiation damage on the germanium detectorsrnhas also been studied within the simulation. Additionally, a test to check the degradation of the energyrnresolution of the germanium detectors in the presence of a magnetic field has also been performed.rnNo significant degradation of the energy resolution or in the electronics was observed. A correlationrnbetween rise time and the pulse shape has been used to correct the measured energy. rnrnBased on the present results, one can say that the performance of $gamma$ spectroscopy of double $Lambda$ hypernuclei at the {sc PANDA} experiment seems feasible.rnA further improvement of the statistics is needed for the background rejection studies. Moreover, a more realistic layout of the hypernuclear detectors has been suggested using the results of these studies to accomplish a better balance between the physical and the technical requirements.rn

Analysis of diffractive dissociation of K - into K - pi + pi - on a liquid hydrogen target at the COMPASS spectrometer

The systematic exploration of excited meson and baryon states was the central topic of the COMPASS physics program in the years 2008 and 2009 at the CERN facility. A hadron beam of 190 GeV/c particle momentum was impinging on a 40 cm long liquid hydrogen target to create excited states of beam particles by diffractive processes. The presented work is about the study of the process $K^- p rightarrow K^- pi^+ pi^- p_{recoil}$ where special emphasis is put on how kaons were distinguished from pions with the CEDAR detectors in the initial channel as well as with the RICH detector in the final states. At the end formed 270 000 events an invariant K pi pi mass distribution of overlapping resonances. In addition a detailed MC simulation study of 44 million decays in the range of 0.8 < m(K pi pi) [GeV/c^2] < 3.0 was performed and analysed for acceptance corrections.All information was combined into a mass independent partial wave analysis to observe resonances of individual particles. The main contribution was found in the JP = 0+, 1+, 2- and 2+ spin-parity states.

Metastability exchange optical pumping in 3 He gas up to 30 mT: Efficiency measurements and evidence of laser-induced nuclear relaxation

Advances in metastability exchange optical pumping (MEOP) of 3He at high laser powers, with its various applications, but also at high gas pressures p3 and high magnetic field strengths B, have provided strong motivation for revisiting the understanding and for investigating the limitations of this powerful technique. For this purpose, we present systematic experimental and theoretical studies of efficiency and of relaxation mechanisms in B≤30 mT and p3=0.63−2.45 mbar. 3He nuclear polarisation is measured by light absorption in longitudinal configuration where weak light beams at 1083 nm parallel to magnetic field and cell axis with opposite circular polarisations are used to probe the distribution of populations in the metastable state. This method is systematically tested to evaluate potential systematic biases and is shown to be reliable for the study of OP dynamics despite the redistribution of populations by OP light. Nuclear polarisation loss associated to the emission of polarised light by the plasma discharge used for MEOP is found to decrease above 10 mT, as expected, due to hyperfine decoupling in highly excited states. However, this does not lead to improved MEOP efficiency at high laser power. We find clear evidence of additional laser-induced relaxation instead. The strong OP-enhanced polarisation losses, currently limiting MEOP performances, are quantitatively investigated using an angular momentum budget approach and a recently developed comprehensive model that describes the combined effects of OP, ME and relaxation, validated by comparison to experimental results.

Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory

Coupled-cluster (CC) theory is one of the most successful approaches in high-accuracy quantum chemistry. The present thesis makes a number of contributions to the determination of molecular properties and excitation energies within the CC framework. The multireference CC (MRCC) method proposed by Mukherjee and coworkers (Mk-MRCC) has been benchmarked within the singles and doubles approximation (Mk-MRCCSD) for molecular equilibrium structures. It is demonstrated that Mk-MRCCSD yields reliable results for multireference cases where single-reference CC methods fail. At the same time, the present work also illustrates that Mk-MRCC still suffers from a number of theoretical problems and sometimes gives rise to results of unsatisfactory accuracy. To determine polarizability tensors and excitation spectra in the MRCC framework, the Mk-MRCC linear-response function has been derived together with the corresponding linear-response equations. Pilot applications show that Mk-MRCC linear-response theory suffers from a severe problem when applied to the calculation of dynamic properties and excitation energies: The Mk-MRCC sufficiency conditions give rise to a redundancy in the Mk-MRCC Jacobian matrix, which entails an artificial splitting of certain excited states. This finding has established a new paradigm in MRCC theory, namely that a convincing method should not only yield accurate energies, but ought to allow for the reliable calculation of dynamic properties as well. In the context of single-reference CC theory, an analytic expression for the dipole Hessian matrix, a third-order quantity relevant to infrared spectroscopy, has been derived and implemented within the CC singles and doubles approximation. The advantages of analytic derivatives over numerical differentiation schemes are demonstrated in some pilot applications.

Probing the decay characteristics of the Pygmy Dipole Resonance in the semi-magic nucleus 140 Ce with gamma-gamma coincidence measurements

Im Rahmen dieser Arbeit wurde ein neuartiger Experimentaufbau -- das γ3 Experiment -- zur Messung von photoneninduzierten Kern-Dipolanregungen in stabilen Isotopen konzipiert und an der High Intensity γ-Ray Source (HIγS) an der Duke University installiert.rnDie hohe Energieauflösung und die hohe Nachweiseffizienz des Detektoraufbaus, welcher aus einer Kombination von LaBr Szintillatoren und hochreinen Germanium-Detektoren besteht, erlaubt erstmals die effiziente Messung von γ-γ-Koinzidenzen in Verbindung mit der Methode der Kernresonanzfluoreszenz.rnDiese Methode eröffnet den Zugang zum Zerfallsverhalten der angeregten Dipolzustände als zusätzlicher Observablen, die ein detaillierteres Verständnis der zugrunde liegenden Struktur dieser Anregungen ermöglicht.rnDer Detektoraufbau wurde bereits erfolgreich im Rahmen von zwei Experimentkampagnen in 2012 und 2013 für die Untersuchung von 13 verschiedenen Isotopen verwendet. Im Fokus dieser Arbeit stand die Analyse der Pygmy-Dipolresonanz (PDR) im Kern 140Ce im Energiebereich von 5,2 MeV bis 8,3 MeV basierend auf den mit dem γ3 Experimentaufbau gemessenen Daten. Insbesondere das Zerfallsverhalten der Zustände, die an der PDR beteiligt sind, wurde untersucht. Der Experimentaufbau, die Details der Analyse sowie die Resultate werden in der vorliegenden Arbeit präsentiert. Desweiteren erlaubt ein Vergleich der Ergebnisse mit theoretischen Rechnungen im quasi-particle phonon model (QPM) eine Interpretation des beobachteten Zerfallsverhaltens.

Charge generation and recombination in solid-state dye-sensitized solar cells

Diese Doktorarbeit befasst sich mit Ladungsgeneration und – rekombination in Feststoff-Farbstoffsolarzellen, die spiro-OMeTAD als Lochleiter verwenden. Die vorliegende Arbeit ist in drei Fallstudien unterteilt: i.) Kern-erweiterte Rylen-Farbstoffe, ii.) ein Perylenmonoimid-Farbstoff und iii.) Donor-π verbrückte (Cyclopentadithiophen)-Akzeptor-Farbstoffe. Trotz ihres hohen molaren Extinktionskoeffizienten und der hohen Absorbanz der sensibilisierten Filme, zeigen einige dieser Farbstoffmoleküle nur geringe photovoltaischen Effizienzen. Um den Ursprung des geringen Wirkungsgrades herauszufinden, wurde breitbandige, ultraschnelle transiente Absorptionsspektroskopie an Solarzellen durchgeführt.rnInsbesondere die Auswirkungen verschiedender Ankergruppen, Dipolmomente, Photolumineszenzlebenszeiten, Lithium-Kationensensitivität und Ladungsträgerdynamik, die alle einen großen Einfluss auf den Wirkungsgrad der Solarzelle besitzen, wurden untersucht. In der ersten Fallstudie zeigte ein kurzer Rylen-Farbstoff aufgrund deutlich verlängerter Lebenszeiten die beste Effizienz im Vergleich zu größeren Kern-erweiterten Rylen-Farbstoffen. Die Lebenszeit wurde weiter reduziert, wenn Maleinsäure als Ankergruppe unter einer Ringöffnungsreaktion an die mesoporöse Oberfläche des Metalloxid-Halbleiters adsorbierte. Dies konnte mit Hilfe von Berechnungen mittels der Dichtefunktionaltheorie (DFT, B3LYP) auf die Differenz des Dipolmoments zwischen Grundzustand und angeregtem Zustand zurückgeführt werden. Die Berechnungen bekräftigen die unvorteilhafte Injektion von Ladungen durch die Änderung der Richtung des Dipolmoments, wenn eine Ringöffnung der Anhydridgruppe stattfindet. In der zweiten Studie zeigte das Perylenmonoimid-Derivat ID889 einen Wirkungsgrad von 4.5% in Feststoff-Farbstoffsolarzellen, wobei ID889 sogar ohne Zuhilfenahme eines Additivs in der Lage ist langlebige Farbstoffkationen zu bilden. Die Verwendung von Lithium-Kationen stabilisiert jedoch sowohl den Prozess der Ladungsgeneration als auch den der Ladungsregeneration. Des Weiteren wurde in ID889-sensitivierten Bauteilen kein reduktives Löschen beobachtet. Dabei wurde die Dynamik der Exzitonen mittels einer soft-modelling Methode Kurvenanalyse aus den Daten der transienten Absorptionsspektroskopie gewonnen. Zuletzt wurden Strukturen mit Cyclopentadithiophen(CPDT)-Baustein untersucht, die eine typische D-π-A Molekülstruktur bilden. FPH224 und 233 zeigten dabei eine bessere Effizienz als FPH231 und 303 aufgrund einer großen Injektionseffizienz (IE) und längerer Lebenszeit der angeregten Zustände. Dies kann auf reduktives Löschen in FPH231 und 303 zurückgeführt werden, wohingegen FPH224 und 233 einen moderaten Zerfall des Spirokationensignals zeigten.