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No description available.

No description available.

No description available.

No description available.

No description available.

It is common to use the electron density to partition a molecular system into atomic regions. The necessity for such a partitioning scheme is rooted in the unquestionable role of atoms in chemistry. Nevertheless, atomic properties are not well- defined concepts within the domain of quantum mechanics, as they are not observable. This has resulted in a proliferation of different approaches to retrieve the concept of atoms in molecules (AIM) within the domain of quantum mechanics and in silico experiments based on various flavors of model theories. One of the most popular families of models is the Hirshfeld, or stockholder, partitioning methods. Hirshfeld methods do not produce sharp atomic boundaries, but instead distribute the molecular electron density at each point between all the nuclear centers constituting the molecule. The various flavors of the Hirshfeld scheme differ mainly in how the atomic shares are computed from a reference promolecular density and how the reference promolecular density is defined. We first establish the pervasiveness of the Hirshfeld portioning by extending its information-theoretic framework. This characterizes the family of f-divergence measures as necessary and sufficient for deriving Hirshfeld scheme. Then, we developed a variational version of Hirshfeld partitioning method, called Additive Variational Hirshfeld (AVH). The key idea is finding the promolecular density, expanded as a linear combination of charged and neutral spherically-averaged isolated atomic densities in their ground and/or excited states, that resembles the molecular density as much as possible. Using Kullback-Liebler divergence measure, this automatically guarantees that each atom and proatom have the same number of electrons, and that the partitioning is size consistent. The robustness of this method is confirmed by testing it on various datasets. Considering the mathematical properties and our numerical results, we believe that AVH has the potential to supplant other Hirshfeld partitioning schemes in future. / Thesis / Doctor of Philosophy (PhD)

In birds, song can evolve quickly through cultural transmission and due to errors in the learning process may result in regional dialects. A lack of dialectal recognition may be a critical component of reproductive isolation through female mate preference. I investigated the role of cultural divergence in reproductive isolation in a widespread Neotropical passerine the rufous-collared sparrow (Zonotrichia capensis). In Chapter II, I investigated, the role of female preference for and male territorial response towards, local and non-local dialects in two allopatric populations. Females in both populations preferred their local dialect to the dialect of an allopatric population only 25 km away. In contrast, males showed similar territorial response to all conspecific dialects. Premating reproductive isolation based on culture may exist among the study populations. In chapter III, I investigated if cultural divergence can drive population divergence by examining dialects and variable microsatellite loci among eight populations of Z. capensis. I investigated the presence of population divergence and then identified the mechanism that may be driving the pattern. Apart from culture, a geographic barrier (the Andean ridge), elevation, and geographic distance were potential mechanisms of population divergence that I considered. All sites exhibited localized dialects, except for two closest neighboring populations. Populations exhibited genetic differentiation with support for the presence of five genetic clusters. Culture does not appear to be driving population divergence because song dialects and genetic population structure were not correlated. Populations separated by an Andean ridge did not display higher genetic or song differences than distance would predict, suggesting that the ridge is not driving population divergence. Elevation was not correlated to song or genetic differentiation. Both song divergence and microsatellite allele frequency differentiation were correlated with geographic distance suggesting a pattern of isolation by distance. Overall, geographic distance is the best predictor of population divergence in this system. Cumulatively, I found that culture might promote assortative mating via female mate choice, perhaps generating partial reproductive isolation; however, song dialect differences among contiguous populations is not currently driving population divergence in this species. / Ph. D.

This study explores the manner in which modern French fantasy novels have diverged from the Tolkienian, high-fantasy precedent established in the late 90s and the very early 2000s. From 2010–2020, authors Jean-Philippe Jaworski, Justine Niogret, Pierre Pevel, and Claire Duvivier have re-imagined the fantasy realm by deliberately working in opposition to the tropes of high-fantasy. The following work is split into two segments–the first of which analyzes how this high-fantasy divergence manifests within the evolved role of the hero, as it pertains to Jaworski, Pevel, and Niogret. The latter tackles the inverse, being the de-heroized, humanist approach of Duvivier that further depicts how the genre continues to evolve. Through a varying theoretical framework, this interdisciplinary work establishes that the following novels mutually support one another in an effort to diverge from the historic, high-fantasy precedent: Jaworski's Gagner la guerre (2009), Niogret's Chien du heaume (2010), Pevel's Le Chevalier (2015), Duvivier's Un long voyage (2020). / Master of Arts / The project follows a continued line of inquiry related to modern French fantasy novels, and questions the place of the hero within the fantasy realm from 2010–2020. What is uncovered is a shifting within the genre–one that favors varying forums of heroism, and rejects the restricted nature of the righteously motivated high-fantasy hero. This is a genre study; many of the literary devices discussed are only marginally innovative, in a greater literary sense. However, this research asserts that their uniqueness within the scope of the genre merits inquiry. This project discusses the modern French fantasy scene and its divergence from the influence of J.R.R. Tolkien.

Geolocation accuracy is a very crucial and a life-or-death factor for rescue teams. Natural disasters or man-made disasters are just a few convincing reasons why fast and accurate position location is necessary. One way to unleash the potential of positioning systems is through the use of collaborative positioning. It consists of simultaneously solving for the position of two nodes that need to locate themselves. Although the literature has addressed the benefits of collaborative positioning in terms of accuracy, a theoretical foundation on the performance of collaborative positioning has been disproportionally lacking. This dissertation uses information theory to perform a theoretical analysis of the value of collaborative positioning.The main research problem addressed states: 'Is collaboration always beneficial? If not, can we determine theoretically when it is and when it is not?' We show that the immediate advantage of collaborative estimation is in the acquisition of another set of information between the collaborating nodes. This acquisition of new information reduces the uncertainty on the localization of both nodes. Under certain conditions, this reduction in uncertainty occurs for both nodes by the same amount. Hence collaboration is beneficial in terms of uncertainty. However, reduced uncertainty does not necessarily imply improved accuracy. So, we define a novel theoretical model to analyze the improvement in accuracy due to collaboration. Using this model, we introduce a variational analysis of collaborative positioning to deter- mine factors that affect the improvement in accuracy due to collaboration. We derive range conditions when collaborative positioning starts to degrade the performance of standalone positioning. We derive and test criteria to determine on-the-fly (ahead of time) whether it is worth collaborating or not in order to improve accuracy. The potential applications of this research include, but are not limited to: intelligent positioning systems, collaborating manned and unmanned vehicles, and improvement of GPS applications. / Ph. D.