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Oral drug administration remains the most popular route of drug delivery. Absorption of the dissolved drug through the intestinal epithelial membrane is a prerequisite to systemic bioavailability and drug efficacy. In efforts to reduce the long lead times, attrition rates, and costs of drug discovery and development, computational models have been developed to predict the membrane permeability and absorption efficiency of a dosed drug. Many models utilize various molecular descriptors to correlate with in vitro permeability or human intestinal absorption data. It is widely accepted that the two most significant physicochemical properties that control a compound's passive transport process are its aqueous solubility and lipophilicity characteristics.This work will discuss the theoretical background of passive transport, a number of computational models developed to predict in vitro permeability, other models that predict human fraction of dose absorbed, and predicting absorption efficiency relative to a maximum dose. A newly developed prediction method is also presented, that reveals an interesting relationship between fraction absorbed and the melting point of the drug.

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Research carried out in the Ediacaran of eastern Newfoundland focused on two projects: sedimentology of the Conception and St. John’s groups exposed on the Bonavista Peninsula; and taxonomic descriptions of the small, stemmed frondose fossils at Mistaken Point on the Avalon Peninsula. Sedimentological study of the upper Conception and lower St. John's groups at Catalina Dome on Bonavista Peninsula extends our understanding of the Conception Basin, in which the oldest known complex, deep marine organisms lived, by a factor of two. Mudstone-rich turbidites dominate the succession, and a lack of wave-generated structures or other shallow-water indicators support the interpretation that the depositional environment was deep-marine. The basal part of the succession contains seismoturbidites that show no evidence of horizontal translation, implying that deposition occurred on a flat basin plain. Strata higher in the succession exhibit horizontally slumped beds, implying a transition into slope deposition. Turbidite ripple marks show a change in paleocurrent direction from eastward to southward in the Trepassey Formation, consistent with a change from convergent to strike-slip tectonics that occurred diachronously across the basin. Volcanic ash beds are more common in the Catalina Dome succession than on the Avalon Peninsula, reflecting deposition closer to the volcanic source. These volcanic beds are associated with diverse fossil assemblages rich in rangeomorphs that locally persist into the Fermeuse Formation, in contrast with the Avalon Peninsula where the Fermeuse Formation contains only simple discoid fossils. This taphonomic window lends support to the hypothesis that the form genus Aspidella represents the holdfasts of Ediacaran fronds. Stemmed small frond fossils from Mistaken Point, Avalon Peninsula, have often been informally referred to as “featherdusters”, but due to their small size and consequent poor preservation, they have not until now been formally described. The small, stemmed fronds are more diverse than previously realized, and include representatives of taxa described from elsewhere in Newfoundland, juveniles of other Mistaken Point fronds, and two new monospecific genera. This biodiversity suggests that the basal elevated tier that the small fronds occupied was competitive, with convergent evolution of frondose taxa showing distinct architecture and constructions, but broadly similar size and shape. / Thesis (Master, Geological Sciences & Geological Engineering) -- Queen's University, 2013-10-30 12:12:23.297

Earthquake statistics is a growing field of research with direct application to probabilistic seismic hazard evaluation. The earthquake process is a complex spatio-temporal phenomenon, and has been thought to be an example of the self-organised criticality (SOC) paradigm, in which events occur as cascades on a wide range of sizes, each determined by fine details of the rupture process. As a consequence, deterministic prediction of specific event sizes, locations, and times may well continue to remain elusive. However, probabilistic forecasting, based on statistical patterns of occurrence, is a much more realistic goal at present, and is being actively explored and tested in global initiatives. This thesis focuses on the temporal statistics of earthquake populations, exploring the uncertainties in various commonly-used procedures for characterising seismicity and explaining the origins of these uncertainties. Unlike many other SOC systems, earthquakes cluster in time and space through aftershock triggering. A key point in the thesis is to show that the earthquake inter-event time distribution is fundamentally bimodal: it is a superposition of a gamma component from correlated (co-triggered) events and an exponential component from independent events. Volcano-tectonic earthquakes at Italian and Hawaiian volcanoes exhibit a similar bimodality, which in this case, may arise as the sum of contributions from accelerating and decelerating rates of events preceding and succeeding volcanic activity. Many authors, motivated by universality in the scaling laws of critical point systems, have sought to demonstrate a universal data collapse in the form of a gamma distribution, but I show how this gamma form is instead an emergent property of the crossover between the two components. The relative size of these two components depends on how the data is selected, so there is no universal form. The mean earthquake rate—or, equivalently, inter-event time—for a given region takes time to converge to an accurate value, and it is important to characterise this sampling uncertainty. As a result of temporal clustering and non-independence of events, the convergence is found to be much slower than the Gaussian rate of the central limit theorem. The rate of this convergence varies systematically with the spatial extent of the region under consideration: the larger the region, the closer to Gaussian convergence. This can be understood in terms of the increasing independence of the inter-event times with increasing region size as aftershock sequences overlap in time to a greater extent. On the other hand, within this high-overlap regime, a maximum likelihood inversion of parameters for an epidemic-type statistical model suffers from lower accuracy and a systematic bias; specifically, the background rate is overestimated. This is because the effect of temporal overlapping is to mask the correlations and make the time series look more like a Poisson process of independent events. This is an important result with practical relevance to studies using inversions, for example, to infer temporal variations in background rate for time-dependent hazard estimation.

This thesis presents theoretical studies of the optical and electronic properties of defects in diamond and of the mechanisms of doping graphene. The birefringence of the four petalled defect commonly observed in CVD diamond is explained by four linear arrays of dislocations along ⟨110⟩ directions with ⟨110⟩ Burgers vectors. Such an arrangement of dislocations reproduces the extension and the features of the birefringence patterns observed experimentally. Density functional theory via the AIMPRO code was used to study the electronic and optical properties of different nitrogen-related point defects in diamond. It was found that the zero-phonon luminescence line of the NV− defects can split in the presence of a surface or other NV− defects. Since VNH and VN2 are expected to have similar optical properties, the optical transi- tions for VN2 were used to correct the transitions for VNH calculated by local density approximation. The absorption band at 2.38 eV (520 nm) observed in CVD diamond is then attributed to an internal transition of VNH. The weak zero-phonon line and broad vibronic sidebands for VN− and VN−2 and its absence for VNH− is explained by the large structural change when the defect is excited. Finally, different mechanisms for doping graphene were considered. The calculations predict the electropositive metals, such as Ti and Cr, act as donors, while molecules with strong electron affinity, such as F4-TCNQ, act as acceptors in graphene. An unexpected mechanism of doping graphene was shown by Au which dopes bilayer graphene but not single layer. In the presence of water, electrochemical reactions on the graphene can also lead to p or n-type doping.

Object Recognition is the art of localizing predefined objects in image sensor data. In this thesis a depth sensor was used which has the benefit that the 3D pose of the object can be estimated. This has applications in e.g. automatic manufacturing, where a robot picks up parts or tools with a robot arm. This master thesis presents an implementation and an evaluation of a system for object recognition of 3D models in depth sensor data. The system uses several depth images rendered from a 3D model and describes their characteristics using so-called feature descriptors. These are then matched with the descriptors of a scene depth image to find the 3D pose of the model in the scene. The pose estimate is then refined iteratively using a registration method. Different descriptors and registration methods are investigated. One of the main contributions of this thesis is that it compares two different types of descriptors, local and global, which has seen little attention in research. This is done for two different scene scenarios, and for different types of objects and depth sensors. The evaluation shows that global descriptors are fast and robust for objects with a smooth visible surface whereas the local descriptors perform better for larger objects in clutter and occlusion. This thesis also presents a novel global descriptor, the CESF, which is observed to be more robust than other global descriptors. As for the registration methods, the ICP is shown to perform most accurately and ICP point-to-plane more robust.

It is well-established that, when confronted with a decision to be taken under risk, individuals use reference payoff levels as important inputs. The purpose of this paper is to study which reference points characterize decisions in a setting in which there are several plausible reference levels of payoff. We report an experiment, in which we investigate which of four potential reference points: (1) a population average payoff level, (2) the announced expected payoff of peers in a similar decision situation, (3) a historical average level of earnings that others have received in the same task, and (4) an announced anticipated individual payoff level, best describes decisions in a decontextualized risky decision making task. We find heterogeneity among individuals in the reference points they employ. The population average payoff level is the modal reference point, followed by experimenter's stated expectation of a participant's individual earnings, followed in turn by the average earnings of other participants in previous sessions of the same experiment. A sizeable share of individuals show multiple reference points simultaneously. The reference point that best fits the choices of the individual is not affected by a shock to her income.

This thesis familiarizes the reader with the possibilities in electronical communication from the public administration to the citizens. The main part of this thesis is dedicatet to the analysis of today's status of the municipal authorities in Čáslav. The thesis is based on two goals. The first one includes the analysis of the actual status of the municipal authorities in the civic office Čáslav. The second goal then finds out about the respondent-knowledge in the area of electronical communication with the civic office. This thesis is apparently divided into two parts. The theoretical part is focusing on the three basic areas: theoretical description of the municipal authorities, eGovernment and the description of the possible means, which serve the electronical communication in the municipal authorities. The practical part describes and analyses the forms and possibilities of electronical communication from citizen to the office in Čáslav. The result of this thesis is to find out about the attitude of citizens to the possibility of electronical communication with the office and to what degree this form of communication is being used.