No / Two force fields, the GROMOS53A5/53A6 (united atom) and the AMBER95 (all atom) parameter sets, coupled with partial atomic charges derived from quantum mechanical calculations were evaluated for their ability to reproduce the known crystalline forms of the polyols mannitol and sorbitol. The force fields were evaluated using molecular dynamics simulations at 10 K (which is akin to potential energy minimization) with the simulation cell lengths and angles free to evolve. Both force fields performed relatively poorly, not being able to simultaneously reproduce all of the crystal structures within a 5% deviation level. The parameter sets were then systematically optimized using sensitivity analysis, and a revised AMBER95 set was found to reproduce the crystal structures with less than 5% deviation from experiment. The stability of the various crystalline forms for each of the parameter sets (original and revised) was then assessed in extended MD simulations at 298 K and 1 bar covering 1 ns simulation time. The AMBER95 parameter sets (original and revised) were found to be effective in reproducing the crystal structures in these more stringent tests. Remarkably, the performance of the original AMBER95 parameter set was found to be slightly better than that of the revised set in these simulations at 298 K. The results of this study suggest that, whenever feasible, one should include molecular simulations at elevated temperatures when optimizing parameters.

Thesis (PhD)--Stellenbosch University, 2014. / ENGLISH ABSTRACT: Rank 2 Drinfeld modular forms have been studied for more than 30 years, and while it is known that a higher rank theory could be possible, higher rank Drinfeld modular forms have only recently been de ned. In 1988 Gekeler published [Ge2] in which he studies the coe cients of rank 2 Drinfeld modular forms. The goal of this thesis is to perform a similar study of the coe cients of higher rank Drinfeld modular forms. The main results are that the coe cients themselves are (weak) Drinfeld modular forms, a product formula for the discriminant function, the rationality of certain naturally de ned modular forms, and the computation of some Hecke eigenforms and their eigenvalues. / AFRIKAANSE OPSOMMING: Drinfeld modulêre vorme van rang 2 word al vir meer as 30 jaar bestudeer en alhoewel dit lankal bekend is dat daar Drinfeld modulêre vorme van hoër rang moet bestaan, is die de nisie eers onlangs vasgepen. In 1988 het Gekeler die artikel [Ge2] gepubliseer waarin hy die koeffisiënte van Fourier reekse van rang 2 Drinfeld modulêre vorme bestudeer. Die doel van hierdie proefskrif is om dieselfde studie vir Drinfeld modulêre vorme van hoër rang uit te voer. Die hoofresultate is dat die koeffi siënte self (swak) Drinfeld modulêre vorme is, `n produk formule vir die diskriminant funksie, die feit dat sekere natuurlik gede finiëerde modulêre vorme rasionaal is, en die vasstelling van Hecke eievorme en hul eiewaardes.

Let Mk(∞) (Gamma, nu) denote the space of weight k weakly holomorphic weight modular forms with poles only at the cusp (∞), and let widehat Mk(∞) (Gamma, nu) subseteq Mk(∞) (Gamma, nu) denote the space of weight k weakly holomorphic modular forms in Mk(∞) (Gamma, nu) which vanish at every cusp other than (∞). We construct canonical bases for these spaces in terms of Maass--Poincaré series, and show that the coefficients of these bases satisfy Zagier duality.

The primary arithmetic information attached to a Maass cusp form is its Laplace eigenvalue. However, in the case of cuspidal Maass forms, the range that these eigenvalues can take is not well-understood. In particular it is unknown if, given a real number r, one can prove that there exists a primitive Maass cusp form with Laplace eigenvalue 1/4 + r2. Conversely, given the Fourier coefficients of a primitive Maass cusp form f on Γ0(D), it is not clear whether or not one can determine its Laplace eigenvalue. In this paper we show that given only a finite number of Fourier coefficients one can first determine the level D, and then compute the Laplace eigenvalue to arbitrarily high precision. The key to our results will be understanding the resonance and rapid decay properties of Maass cusp forms. Let f be a primitive Maass cusp form with Fourier coefficients λf (n). The resonance sum for f is given by SX(f;α;β) = Εn≥1λf(n)‑Φ(n/X) e(αnβ) where φ ∈ Cc∞((1, 2)) is a Schwartz function and α ∈ R and β, X > 0 are real numbers. Sums of this form have been studied for many different classes of functions f, including holomorphic modular forms for SL(2, Z), and Maass cusp forms for SL(n,Z). In this paper we take f to be a primitive Maass cusp form for a congruence subgroup Γ0(D) ⊂ SL(2, Z). Thus our result extends the family of automorphic forms for which their resonance properties are understood. Similar analysis and algorithms can be easily implemented for holomorphic cusp forms for Γ0(D). Our techniques include Voronoi summation, weighted exponential sums, and asymptotics expansions of Bessel functions. We then use these estimates in a new application of resonance sums. In particular we show that given only limited information about a Maass cusp form f (in particular a finite list of high Fourier coefficients), one can determine its level and estimate its spectral parameter, and thus its Laplace eigenvalue. This is done using a large parallel computing cluster running MATLAB and Mathematica

Doctor of Philosophy(PhD) / This study traces a particular instance in the evolution of Indigenous organisation at Ngukurr, as it developed from mission to town. It is framed in terms of a contrast between centralised and laterally extended forms of organisation, as characteristic modes associated with Indigenous and non-Indigenous Australians. It is also framed in terms of a contrast between orders of value indicative of centralised hierarchies and laterally extended forms of organisation. Central to this account is the way in which evolving social orders provide different foci for the realisation of authority and autonomy in people’s lives at Ngukurr. I trace the ways in which missionaries and government agents have repeatedly presented autonomy to Aboriginal people at Ngukurr as a form of self-sufficiency, both in the course of colonial and post-colonial regimes in Australia. I also trace a failure in Aboriginal affairs policies to recognise forms of sociality and organisation that do not operate to locate the autonomous subject in a hierarchy of relations, premised on the capacity of individuals for economic independence. I also address Aboriginal responses to non-Indigenous interventions at Ngukurr, which have largely differed from missionary and policy aims. I show how Aboriginal evangelism emerged as a response to assimilation initiatives, which affirmed an evolving Indigenous system of differentiation and prestige. I also show how this system has been transformed through dynamics of factionalism associated with the control of resource niches, which has been playing out since the 1970s at Ngukurr. By illustrating how centralised and laterally extended forms of organisation engage each other over time, this study reveals the highly ambiguous values now attending varied realisations of autonomy and expressions of authority in the contemporary situation. There is then a pervasive tension in social relations at Ngukurr, as the dynamism of laterally extended and labile groups continually circumvents the linear pull of centralised hierarchies.

Doctor of Philosophy(PhD) / This study traces a particular instance in the evolution of Indigenous organisation at Ngukurr, as it developed from mission to town. It is framed in terms of a contrast between centralised and laterally extended forms of organisation, as characteristic modes associated with Indigenous and non-Indigenous Australians. It is also framed in terms of a contrast between orders of value indicative of centralised hierarchies and laterally extended forms of organisation. Central to this account is the way in which evolving social orders provide different foci for the realisation of authority and autonomy in people’s lives at Ngukurr. I trace the ways in which missionaries and government agents have repeatedly presented autonomy to Aboriginal people at Ngukurr as a form of self-sufficiency, both in the course of colonial and post-colonial regimes in Australia. I also trace a failure in Aboriginal affairs policies to recognise forms of sociality and organisation that do not operate to locate the autonomous subject in a hierarchy of relations, premised on the capacity of individuals for economic independence. I also address Aboriginal responses to non-Indigenous interventions at Ngukurr, which have largely differed from missionary and policy aims. I show how Aboriginal evangelism emerged as a response to assimilation initiatives, which affirmed an evolving Indigenous system of differentiation and prestige. I also show how this system has been transformed through dynamics of factionalism associated with the control of resource niches, which has been playing out since the 1970s at Ngukurr. By illustrating how centralised and laterally extended forms of organisation engage each other over time, this study reveals the highly ambiguous values now attending varied realisations of autonomy and expressions of authority in the contemporary situation. There is then a pervasive tension in social relations at Ngukurr, as the dynamism of laterally extended and labile groups continually circumvents the linear pull of centralised hierarchies.

京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第22231号 / 理博第4545号 / 新制||理||1653(附属図書館) / 京都大学大学院理学研究科数学・数理解析専攻 / (主査)教授 池田 保, 教授 雪江 明彦, 教授 並河 良典 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM

The goal of this diploma thesis is the design and implementation of an application for generating and printing address labels in the SAP system. The work also explains the basic concepts of the SAP system and describes the technologies for creating print forms as SAP Adobe Form and SAP SmartForm. Lastly, it describes the solution of printing 1D and 2D barcodes and setting up the communication between the SAP system and the printer. The result of this work is an analysis of form creation, subsequent design of a solution for generating forms as address label, sheet of 21 address labels, Czech Post delivery notes, Czech Post delivery sheet and its implementation in the SAP system. The conclusion of the work is testing the created solution and proposing future improvements.

The modern globalized world is developing rapidly thanks to communication technologies. This trend brought about the need for new and atypical jobs and flexible forms of work. National legislations are responsible for allowing such flexibility. These new forms of work as well as atypical jobs make it possible to better reconcile personal and working life and lead to increased labour productivity, which is in the interest of both employees and employers. This is closely related to the concept of flexicurity, which represents the effort to strike balance between the flexibility of labour law relations and the protective function of labour law. This balance is the legislator's goal. However, said goal is challenging to achieve, given the opposite interests of employees and employers. This thesis is divided into four main chapters and subsequent subchapters. The introduction is focused on a general introduction to the topic and objectives of this proposal. The first chapter summarizes the concept of flexicurity and European and Czech efforts to achieve it. Then it proceeds to the description of its implementation in Denmark with advantages and disadvantages of the possible use of this model in the Czech Republic. The second chapter focuses on the definition of the key terms: atypical form of...

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