Modeling systems in liquid is imperative to chemistry, as many reactions take place in liquid, and nearly all of biochemistry is in the liquid state. Solvation Model 12 (SM12) is the newest Generalized Born Approximation iteration of a series of solvation models from Minnesota, it shows great promise for accurate, description of solutions. Shown is the full implementation of SM12 in to the pure Slater Type Orbital code, the Amsterdam Density Functional (ADF) package in particular. The model performs as well as its Gaussian Type Orbital counterpart. The model has been extended to account for periodic boundary conditions, as presented by the ADF-BAND code. The extension to infinite boundaries creates interesting edge effects that need to be taken into consideration, and are accounted for through cut off approximations and a screening function to ensure the potential is well-behaved. / October 2016

A dominating set in a graph G is a set S of vertices of G such that every vertex not in S is adjacent to a vertex of S. The domination number γ(G) of G is the minimum cardinality of a dominating set of G. The Slater number sl(G) is the smallest integer t such that t added to the sum of the first t terms of the non-increasing degree sequence of G is at least as large as the number of vertices of G. It is well-known that γ(G)≥sl(G). If G has n vertices with minimum degree δ ≥1 and maximum degree Δ, then we show that ⌈n/(δ+1)≤(G)≤n/(δ+1)⌉. Let T be a tree on n≥3 vertices with n1 vertices of degree 1. We prove that γ(T)≤ 3sl(T)-2, and we characterize the trees that achieve equality in this bound. Lemanska (2004) proved that γ(T)≥(n-;bsupesu+2)/3. We improve this result by showing that sl(T)≥(n-;bsupesup+2)/3 and establishing the existence of trees T for which the difference between the Slater number sl(T) and (n-n1+2)/3 is arbitrarily large. Further, the trees T satisfying sl(T)=(n-n1+2)/3 are characterized.

This work is concerned with the use of different "effective" nucleon-nucleon interactions in the calculation of binding energies and spectra of some of the oxygen isotopes. The variational procedure consists of using a complete set of Slater determinant wave functions, having the same total M value for the projection of the angular momentum, in order to minimize the ground states of various nucleonic configurations in.the 2s-ld nuclei. The parameters obtained are used'in the subsequent diagonalization of the Hamiltonian and its eigenvalues are interpreted as energy eigenvalues. The calculations performed in this work led to the conclusion that the density dependence of the effective force is extremely important and should not be neglected, at least in the calculation of binding energies. / Thesis / Master of Science (MS)

Ferroelectric and ferromagnetic alloy clusters are produced and studied in molecular beams. Nb clusters doped with 1-3 impurity atoms are ferroelectric with low transition temperatures. The alloy clusters with an even number of valence electrons have larger dipole moments than those with odd number of valence electrons. The ferroelectricity is suppressed by magnetic impurities or thermal excitations, and is enhanced by Au and Al doping. The observations strongly suggest that electron-pairing interactions exist in Nb clusters, which indicates Cooper pairing in clusters. The magnetic moments of Co clusters doped with small fraction of Mn,V and Al are studied and compared with those of the bulk alloys. CoMn alloy clusters have enhanced average magnetic moments with Mn doping, which is opposite to the behavior of bulk CoMn. CoV and CoAl alloy clusters behave similarly to their bulk counterparts. We explain the experimental results using the virtual-bound-state model. Finally, the magnetic properties of BiMn clusters are studied in molecular beams. The Mn local moments are found to couple ferromagnetically or ferrimagnetically depending on the composition of the clusters.

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Le but ultime de ce travail est la réalisation d'un logiciel de calcul de chimie quantique ab initio utilisant une base d'orbitales atomiques de Slater et capable d'évaluer les déplacements chimiques de RMN. Pour traiter le cas compliqué des intégrales multicentriques, nous avons utilisé la méthode de la transformée de Fourier des fonctions B. Un développement original des termes d'ordres non-nuls est présenté. Les expressions obtenues impliquent des intégrales semi-infinies dont l'intégrande est très oscillante. Dans ce travail, nous avons mis au point de nouveaux algorithmes récursifs de la (permittivité) de Wynn, du (u )de Levin et de la transformation non-linéaire SD, extrêmement rapides et qui garantissent la précision du résultat final. Les tableaux de résultats montrent l'efficacité de ces approches et plus particulièrement de SD pour accélérer la convergence des intégrales semi-finies. Les résultats obtenus permettent d'envisager la programmation d'un logiciel ab initio utilisant nos algorthimes.

Many concrete problems may be cast in a multi-objective optimisation framework. The redundancy of existing methods for solving multi-objective programming problems susceptible to inconsistencies, coupled with the necessity for making in- herent assumptions before using a given method, make it hard for a nonspecialist to choose a method that ¯ts the situation at hand well. Moreover, using a method blindly, as suggested by the hammer principle (when you only have a hammer, you want everything in your hand to be a nail) is an awkward approach at best and a caricatural one at worst. This brings challenges to the design, development, implementation and deployment of a Decision Support System able to choose a method that is appropriate for a given problem and to apply the chosen method to solve the problem under consideration. The choice of method should be made according to the structure of the problem and the decision maker's opinion. The aim here is to embed a sample of methods representing the main multi-objective programming techniques and to help the decision maker find the most appropriate method for his problem. / Decisions Sciences / M. Sc. (Operations Research )

A definitive text of the libretto of Benjamin Britten's opera Peter Grimes is here presented. The process by which it was created is revealed in detail. All the extant versions are collated and significant differences between them displayed. For the first time the scenarios written by Britten and his partner Peter Pears and the first surviving draft versions of scenes by the librettist Montagu Slater are published in full. Additions to the draft and final libretto texts and revisions throughout this process by Slater, Britten, producer Eric Crozier and, in the final scene, poet Ronald Duncan, are clarified and a critique provided. Marked differences in stage directions between the libretto texts and music scores are shown and versions selected or created which offer the best indicative detail for performance practice. The edited text is similarly enriched by the inclusion of performance indicators from various sources added by Britten, Pears and the work's first conductor, Reginald Goodall. The edition is introduced by three 'Perspectives' sections which consider (1) Britten's relationship with Slater and working practice with librettists; (2) the relationship of the work to its original source, George Crabbe's poem The Borough, the difference in the portrait and treatment of the character Peter Grimes and the reasons for the difference; and (3) the particular contribution and features of Slater's writing. Thereafter follow an account of the rationale, principles and practice of the edition and introductions to every scene in which the use of source material, the evolution of the text, the plot development and performance issues of the scene, the presentation of characters and the set are delineated, the latter with reference to photographs of the original set hitherto unpublished.

This study examines the contemporary American memoirs Goat (2004) by Brad Land, Prozac Diary (1998) by Lauren Slater, and The Woman Warrior: Memoirs of a Girlhood Among Ghosts (1976) by Maxine Hong Kingston to reveal how these texts push traditional thematic and genre boundaries as well as conceptions of minority identity. Their inclusion of fictional aspects, episodic structure, narrative excesses, and non-teleological endings work to enhance their status as sociocultural critique and protest. This dissertation utilizes a social oppression angle within disability studies to demonstrate the overlapping processes and experiences of marginalization faced by these disparate protagonists who are dis-abled due to their undesired bodily variations and their failure to meet sociocultural standards of appropriate embodied behavior. Society is ideologically unwilling to accommodate or accept the differences the protagonists possess. Such a frame expands the artificial and culturally constructed notion of disability by illustrating the ways that discourse and ideologies of embodied normalcy intersect to constitute various minority identities as incompetent and unworthy. The texts bear witness to each protagonists’ struggle to cultivate meaningful subjectivity and reject passive victim status; however, their resulting survivor subjectivities are both resistant to and complicit with hegemonic tenets. This literary project augments ongoing work in minority, identity, autobiography, cultural, and disability studies that deconstructs essentialist paradigms while reinforcing the important cultural and literary work of contemporary memoir. Moreover, it fills a critical gap with respect to Goat and Prozac Diary, bringing these two texts into the critical discussion of autobiography. Finally, this dissertation illustrates that memoir is uniquely positioned within literary genres to navigate the interconnectedness of identity, subjectivity, and ideology, thus challenging readers to confront the injustice of a sociocultural structure that sanctions these inequities in the first place / Writing a better story : authorizing a vivid and valid self -- Lauren Slater's Prozac diary : the medical model and the suppression of the patient -- Maxine Hong Kingston's The woman warrior : the spectacular subjugation of the dually oppressed and dis-abled body -- The three memoirs : no prosthesis needed. / Writing a better story : authorizing a vivid and valid self -- Lauren Slater's Prozac diary : the medical model and the suppression of the patient -- Maxine Hong Kingston's The woman warrior : the spectacular subjugation of the dually oppressed and dis-abled body -- The three memoirs : no prosthesis needed. / Department of English

Many concrete problems may be cast in a multi-objective optimisation framework. The redundancy of existing methods for solving multi-objective programming problems susceptible to inconsistencies, coupled with the necessity for making in- herent assumptions before using a given method, make it hard for a nonspecialist to choose a method that ¯ts the situation at hand well. Moreover, using a method blindly, as suggested by the hammer principle (when you only have a hammer, you want everything in your hand to be a nail) is an awkward approach at best and a caricatural one at worst. This brings challenges to the design, development, implementation and deployment of a Decision Support System able to choose a method that is appropriate for a given problem and to apply the chosen method to solve the problem under consideration. The choice of method should be made according to the structure of the problem and the decision maker's opinion. The aim here is to embed a sample of methods representing the main multi-objective programming techniques and to help the decision maker find the most appropriate method for his problem. / Decisions Sciences / M. Sc. (Operations Research )