Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules

Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, BeO, MgO, LiH, H2CO, NH3, PH3, BF3, and CO2). Calculations were done at the B3LYP/6-311G(3d,3p) level. The main aspect of this work is the investigation of polarization effects over electrostatic potentials and atomic multipoles along a medium to long range of interaction distances. Large electronic charge fluxes and polarization changes are induced by a proton mainly when this positive particle approaches the least electronegative atom of diatomic heteronuclear molecules. The search for simple equations to describe polarization on electrostatic potentials from QTAIM quantities resulted in linear relations with r-4 (r is the interaction distance) for many cases. Moreover, the contribution from atomic dipoles to these potentials is usually the most affected contribution by polarization what reinforces the need for these dipoles to a minimal description of purely electrostatic interactions. Finally, CHELPG charges provide a description of polarization effects on electrostatic potentials that is in disagreement with physical arguments for certain of these molecules. (c) 2012 Wiley Periodicals, Inc.

A review and evaluation on constructive heuristics to optimise product mix based on the Theory of Constraints

In this paper, we address the problem of defining the product mix in order to maximise a system's throughput. This problem is well known for being NP-Complete and therefore, most contributions to the topic focus on developing heuristics that are able to obtain good solutions for the problem in a short CPU time. In particular, constructive heuristics are available for the problem such as that by Fredendall and Lea, and by Aryanezhad and Komijan. We propose a new constructive heuristic based on the Theory of Constraints and the Knapsack Problem. The computational results indicate that the proposed heuristic yields better results than the existing heuristic.

Quantum field theory of (p,0)-forms on kaehler manifolds

In questa tesi abbiamo studiato la quantizzazione di una teoria di gauge di forme differenziali su spazi complessi dotati di una metrica di Kaehler. La particolarità di queste teorie risiede nel fatto che esse presentano invarianze di gauge riducibili, in altre parole non indipendenti tra loro. L'invarianza sotto trasformazioni di gauge rappresenta uno dei pilastri della moderna comprensione del mondo fisico. La caratteristica principale di tali teorie è che non tutte le variabili sono effettivamente presenti nella dinamica e alcune risultano essere ausiliarie. Il motivo per cui si preferisce adottare questo punto di vista è spesso il fatto che tali teorie risultano essere manifestamente covarianti sotto importanti gruppi di simmetria come il gruppo di Lorentz. Uno dei metodi più usati nella quantizzazione delle teorie di campo con simmetrie di gauge, richiede l'introduzione di campi non fisici detti ghosts e di una simmetria globale e fermionica che sostituisce l'iniziale invarianza locale di gauge, la simmetria BRST. Nella presente tesi abbiamo scelto di utilizzare uno dei più moderni formalismi per il trattamento delle teorie di gauge: il formalismo BRST Lagrangiano di Batalin-Vilkovisky. Questo metodo prevede l'introduzione di ghosts per ogni grado di riducibilità delle trasformazioni di gauge e di opportuni “antifields" associati a ogni campo precedentemente introdotto. Questo formalismo ci ha permesso di arrivare direttamente a una completa formulazione in termini di path integral della teoria quantistica delle (p,0)-forme. In particolare esso permette di dedurre correttamente la struttura dei ghost della teoria e la simmetria BRST associata. Per ottenere questa struttura è richiesta necessariamente una procedura di gauge fixing per eliminare completamente l'invarianza sotto trasformazioni di gauge. Tale procedura prevede l'eliminazione degli antifields in favore dei campi originali e dei ghosts e permette di implementare, direttamente nel path integral condizioni di gauge fixing covarianti necessari per definire correttamente i propagatori della teoria. Nell'ultima parte abbiamo presentato un’espansione dell’azione efficace (euclidea) che permette di studiare le divergenze della teoria. In particolare abbiamo calcolato i primi coefficienti di tale espansione (coefficienti di Seeley-DeWitt) tramite la tecnica dell'heat kernel. Questo calcolo ha tenuto conto dell'eventuale accoppiamento a una metrica di background cosi come di un possibile ulteriore accoppiamento alla traccia della connessione associata alla metrica.

Max Abraham's and Tullio Levi-Civita's approach to Einstein Theory of Relativity

This work deals with the theory of Relativity and its diffusion in Italy in the first decades of the XX century. Not many scientists belonging to Italian universities were active in understanding Relativity, but two of them, Max Abraham and Tullio Levi-Civita left a deep mark. Max Abraham engaged a substantial debate against Einstein between 1912 and 1914 about electromagnetic and gravitation aspects of the theories. Levi-Civita played a fundamental role in giving Einstein the correct mathematical instruments for the General Relativity formulation since 1915. This work, which doesn't have the aim of a mere historical chronicle of the events, wants to highlight two particular perspectives: on one hand, the importance of Abraham-Einstein debate in order to clarify the basis of Special Relativity, to observe the rigorous logical structure resulting from a fragmentary reasoning sequence and to understand Einstein's thinking; on the other hand, the originality of Levi-Civita's approach, quite different from the Einstein's one, characterized by the introduction of a method typical of General Relativity even to Special Relativity and the attempt to hide the two Einstein Special Relativity postulates.

Essays on the Axiomatic Theory of Matching

This dissertation mimics the Turkish college admission procedure. It started with the purpose to reduce the inefficiencies in Turkish market. For this purpose, we propose a mechanism under a new market structure; as we prefer to call, semi-centralization. In chapter 1, we give a brief summary of Matching Theory. We present the first examples in Matching history with the most general papers and mechanisms. In chapter 2, we propose our mechanism. In real life application, that is in Turkish university placements, the mechanism reduces the inefficiencies of the current system. The success of the mechanism depends on the preference profile. It is easy to show that under complete information the mechanism implements the full set of stable matchings for a given profile. In chapter 3, we refine our basic mechanism. The modification on the mechanism has a crucial effect on the results. The new mechanism is, as we call, a middle mechanism. In one of the subdomain, this mechanism coincides with the original basic mechanism. But, in the other partition, it gives the same results with Gale and Shapley's algorithm. In chapter 4, we apply our basic mechanism to well known Roommate Problem. Since the roommate problem is in one-sided game patern, firstly we propose an auxiliary function to convert the game semi centralized two-sided game, because our basic mechanism is designed for this framework. We show that this process is succesful in finding a stable matching in the existence of stability. We also show that our mechanism easily and simply tells us if a profile lacks of stability by using purified orderings. Finally, we show a method to find all the stable matching in the existence of multi stability. The method is simply to run the mechanism for all of the top agents in the social preference.

Proof theory of quantified modal logics

We introduce labelled sequent calculi for indexed modal logics. We prove that the structural rules of weakening and contraction are height-preserving admissible, that all rules are invertible, and that cut is admissible. Then we prove that each calculus introduced is sound and complete with respect to the appropriate class of transition frames.

A Law and Economics Analysis of Trade Secrets: Optimal Scope of Law, Misappropriation and Alternative Damages Regimes

This thesis is primarily based on three core chapters, focused on the fundamental issues of trade secrets law. The goal of this thesis is to come up with policy recommendations to improve legal structure governing trade secrets. The focal points of this research are the following. What is the optimal scope of trade secrets law? How does it depend on the market characteristics such as degree of product differentiation between competing products? What factors need to be considered to balance the contradicting objectives of promoting innovation and knowledge diffusion? The second strand of this research focuses on the desirability of lost profits or unjust enrichment damage regimes in case of misappropriation of a trade secret. A comparison between these regimes is made and simple policy implications are extracted from the analysis. The last part of this research is an empirical analysis of a possible relationship between trade secrets sharing and misappropriation instances faced by firms.