In my time at the Laboratory of Membrane and Protein Dynamics at McMaster University, it has been our goal to investigate the fundamental properties of model membranes and how some common membrane molecules, namely water, ethanol, and cholesterol, interact with the bilayer. Our studies employ highly-oriented, solid-supported membranes in order to extract unambiguous structural information perpendicular to and in the plane of the membranes, with the exception of the hydrated powder samples used in probing the effects on ethanol. Both X-ray and neutron scattering were employed to investigate the structural properties of the membranes and neutron scattering was used to infer the dynamical properties. A variety of neutron scattering techniques were used to determine the properties of hydrated lipid bilayers, as described in the first two publications listed. Instruments including a neutron backscattering spectrometer, reflectometer, and time-of-flight spectrometer were used to observe bilayer structure, lipid/water coupling, and water diffusion. We found that hydrated, solid-supported single-bilayers showed no strong coupling between hydration water and lipid tails and the out-of-plane structure of stacked fluid bilayers as well as the anisotropic and anomalous behaviour of hydration water compared to bulk water. Both X-ray and neutron scattering experiments were done to determine the effect of a 2mol% concentration of ethanol on a hydrated lipid powder. X-ray scattering was used to determine the structural changes due to the addition of ethanol and the location of ethanol within the bilayer. This was accomplished by determining areas of increased electron density in the head group and among the acyl tails. The presence of ethanol also attributed to a decrease in lateral lipid diffusion constant in the gel phase, while no significant change was found in fluid bilayers. In the final study outlined in this thesis, the result of a 32.5% concentration of cholesterol in a hydrated, fluid phospholipid membrane is discussed. Coarse-grained molecular simulations and measurements of the lateral structure of the membrane via neutron spectrometry were able to determine the heterogeneous nature of the liquid-ordered phase and the structure of each of the domains in the membrane. The following thesis will introduce model membranes, their relevant components and the scattering of X-rays and neutrons from such matter. Next, experimental techniques, sample constituents, sample preparations, and instruments used in experiments will be described. Then, each study will be introduced and discussed which will showcase the progress made in the field of model membranes. Lastly, an overview of the studies will lead in to future directions for each model system in terms of suggested experiments and general path. / Thesis / Doctor of Philosophy (PhD)

No description available.

La dispersion dans des milieux poreux homogènes (empilements de grains) a été étudiée par des mesures par résonance magnétique nucléaire (RMN) et des simulations de marches aléatoires dans un réseau de pores. La RMN permet de mesurer l’ensemble des déplacements des molécules d’eau durant un temps tΔ, et d’obtenir propagateurs et moments caractéristiques. L’évolution temporelle du second moment σ (σ2 ∝ taΔ) permet de caractériser de manière précise le régime de dispersion des molécules (Gaussien ou anormal). Des mesures pour des écoulements de 15 < Pe < 45 dans un empilement de grains de 30μm ont permis d’observer une dispersion anormale faiblement super-dispersive (a = 1.17) en écoulement saturé et une augmentation progressive du caractère super-dispersif avec la diminution de la saturation en eau (jusqu’à a = 1.5 pour 42 %)lors d’une co-injection stationnaire eau-huile. En écoulement saturé, les propagateurs et courbes de percée sont quasi-gaussiennes, tandis qu’en écoulement insaturé, les propagateurs sont asymétriques et les courbes de percée présentent des trainées aux grands temps. Dans ces conditions, on montre que la dispersion anormale observée est mieux décrite par des lois stables de Lévy que par des lois gaussiennes. Des simulations de marche aléatoire ont été réalisées dans un réseau de pores extrait d’un milieu poreux réel par imagerie microscanner.Elles permettent d’obtenir les mêmes informations que la RMN, les marcheurs se déplaçant par advection et diffusion. Ces simulations montrent l’existence d’une stagnation non observée dans les expériences, montrant que la simplification du réseau poreux est trop importante et empêche de reproduire certains aspects du champ de vitesses détecté par la RMN. Toutefois, l’évolution temporelle du second moment a également un caractère super-dispersif à temps long à 100 % de saturation / We investigated dispersion in homogeneous porous media (grain packs) by nuclear magnetic resonance (NMR) measurements and random walk simulations in pore networks. We measured water molecules displacements during a time interval tΔ by NMR measurements, which allows us to obtain propagators and charateristic cumulants of displacements such as the mean square displacement σ. The evolution of the cumulant σ as a function of time tΔ (σ2 ∝ taΔ) is a very sensitive test of Gaussian behaviour compared to the analysis of the shape of propagators. In a homogeneous 30μm grain pack and low Peclet numbers (15 < Pe < 45), we observed weak super dispersion in saturated conditions (a = 1.17) and gradually stronger super-dispersionas the water saturation decreases (up to a = 1.5 for 42 %) during steady-state oil-water two phase flow. Insaturated conditions, propagators and breakthrough curves are Gaussian or nearly Gaussian, whereas in two phase conditions, propagators are non symmetric and breakthrough curves show thick tails at long time. Weshow that the anomalous dispersion observed is better explained by Lévy stable laws (asymetric for longitudina ldispersion, and symetric for transverse dispersion) than by Gaussian laws. Random walk simulations were performed in a pore network constructed using high resolution images of the grain pack. They allow us to obtain the same informations than the NMR, with walkers submitted to diffusive and advective effects. The simulations show the existence of an anomalous stagnation not observed in experiments, highlighting the oversimplification of the pore network that prevent reproducing some aspects of the velocity field detected by NMR. However, the simulations indicate similarly a super-dispersion at long time in saturated conditions

Diese Arbeit stellt eine Messung des W+W- Produktionswirkungsquerschnitts in pp Kollisionen bei einer Schwerpunktenergie von √s = 13 TeV vor. Der verwendete Datensatz wurde mit dem ATLAS Detektor im Jahr 2015 aufgezeichnet und entspricht einer integrierten Luminosität von 3,16 fb-1. Die W+W- Ereignisse werden über leptonische Zerfälle der W-Bosonen selektiert, wobei jeweils eines der W Bosonen in ein Elektron und ein Elektronneutrino und das andere in ein Myon und ein Myonneutrino zerfällt. Der gemessene Wirkungsquerschnitt in einem Referenzphasenraum, der nahe der Detektorakzeptanz definiert ist, beträgt σ (fiducial, W+W-) = 529 ± 20 (stat.) ± 50 (syst.) ± 11 (lumi.) fb. Das Ergebnis stimmt innerhalb der Fehlergrenzen mit der besten verfügbaren Standardmodell-Vorhersage von 478 ± 17 fb überein. Die kinematischen Verteilungen der im Zerfall der beiden W Bosonen produzierten Leptonen wurden genauer untersucht, um die drei- Eichbosonenkopplung bei den WWγ und WWZ Vertizes zu messen. Abweichungen dieser Kopplungen vom Standardmodell können ein Hinweis auf neue Physik sein. Für die Größen, welche diese anomalen Kopplungen parametrisieren, wurden Konfidenzintervalle berechnet. Die beobachteten Kopplungen stimmen mit dem Standardmodell überein. / This thesis presents a measurement of W+W- production cross section with the pp collision data collected at the ATLAS detector in the year of 2015. The dataset corresponds to a centre-of-mass collision energy of √s = 13 TeV with a total integrated luminosity of 3.16 fb-1. The W+W- signal events are selected using a signature where one of the W bosons decays into an electron and an electron neutrino while the other produces a muon with an associated muon neutrino. The measured cross section in the chosen fiducial phase space close to detector acceptance is σ (fiducial, W+W-) = 529 ± 20 (stat.) ± 50 (syst.) ± 11 (lumi.) fb. The result within the assigned uncertainties is compatible with the best available Standard Model prediction of 478 ± 17 fb. The observed kinematic spectrums of the produced leptons from the decay of the two W bosons are further investigated to study the triple gauge boson couplings at the WWγ und WWZ vertices. The deviation of these couplings from the Standard Model can probe the existence of new physics. The confidence intervals have been calculated for the parameters representing these anomalous couplings. The observations are consistent with the Standard Model expectations.

Cette thèse concerne le développement de complexes de lanthanide et leur utilisation pour résoudre les structures de macromolécules biologiques par diffraction des rayons X, en particulier celles de protéines membranaires et de complexes protéiques de grande taille. Les complexes de lanthanide sont formés d’un atome de lanthanide et d’un ligand chimique qui assure une liaison non-covalente avec les surfaces protéiques. Introduits dans les cristaux de protéine, ces derniers constituent une sous-structure qui, déterminée par les méthodes de phasage de novo courantes, permet de résoudre la structure de la macromolécule d’intérêt. La première partie de ce travail de thèse est une étude menée sur la grande famille des complexes picolinates de lanthanide, complexes luminescents dont la fixation au sein des cristaux est aisément décelable. En premier lieu, nous avons défini les conditions dans lesquelles le complexe tris-dipicolinate de lanthanide peut être utilisé ainsi que ses éventuelles capacités à promouvoir la cristallisation (effet supramoléculaire). En second lieu, un nouveau complexe, dérivé du précédent, a été développé au cours de cette thèse : le tris-hydroxymethyltriazoledipicolinate de lanthanide (« [Ln(TDPA)3]3- »). Il nous a permis de réaliser un phasage de novo très précis conduisant à la détermination des structures du lysozyme de blanc d’œuf de poule et de la thaumatine de Thaumatococcus daniellii à haute résolution. Par ailleurs, différents ligands pour ce nouveau complexe ont été synthétisés par chimie-click, nous permettant de créer une panoplie de complexes uniques et des complexes hybrides. Nous avons montré que cette nouvelle famille de complexes présente une meilleure affinité pour les protéines permettant leur utilisation à de faibles concentrations. Les essais menés avec ces LnTDPA ont aussi permis d’entrevoir l’importance de la charge globale pour expliquer l’effet supramoléculaire. En troisième lieu, un tripicolinate cagé, le LnTNTPA, a également été évalué. Constitué d’une cage chimique de charge globale nulle, nous avons montré que ce nouveau complexe luminescent est le seul de cette famille picolinate qui puisse être utilisé en présence d’ions divalents. Dans la seconde partie de cette thèse, nous décrivons l’utilisation des complexes de lanthanide pour le phasage de protéines multimériques de grandes tailles par les méthodes de phasage de novo. Premièrement, la structure de l’aminopeptidase dodécamérique PhTET1-12s de 480 kDa a été déterminée à 4 Å de résolution à l’aide du tris-dipicolinate d’europium. Ceci nous a permis de démontrer que les complexes de lanthanide peuvent être utilisés pour obtenir un phasage précis, même à basse résolution. Deuxièmement, les complexes de lanthanide issus de l'imagerie médicale ont aussi permis de déterminer la structure de trois nouvelles enzymes homotétramériques de la famille des malate déshydrogénases. Ces structures permettent d’apporter de nouveaux éclaircissements sur l'adaptation halophile. Enfin, en utilisant ces enzymes en tant que bibliothèque de fonctions chimiques, nous avons pu mettre en place une nouvelle approche méthodologique pour comprendre finement les modes d'interaction des complexes de lanthanide. / This thesis aims to develop lanthanide complexes for solving biological macromolecular structures, especially membrane proteins and large protein complexes. Lanthanide complexes are composed of a lanthanide atom and a chemical ligand, which provides non-covalent binding to protein surfaces. Incorporated in protein crystals, they make up the substructure, determined by the widely-used de novo phasing methods, needed for solving the whole protein structure. The first part of the present work shows a study of the luminescent lanthanide picolinate complexes family, easily detectable in protein crystals. First, we defined the conditions in which the known lanthanide tris-dipicolinate can be used and we examined its possible ability to promote protein crystallization (supramolecular effect). Secondly, a newly developed lanthanide tris hydroxymethyltriazoledipicolinate complex "[Ln(TDPA)3]3-", derived from this previous complex, allowed us to obtain a very precise de novo phasing for solving the high-resolution structure of the hen egg white lysozyme and the thaumatin from Thaumatococcus daniellii. Besides, various ligands for these new complexes were synthetized by click chemistry, enabling us to create both unique complexes outfit and hybrid complexes. We have shown that this new complexes family presents a better affinity for proteins allowing their use at very low concentrations. Tests conducted with those LnTDPA have also evidenced the importance of complex global charge to explain the supramolecular effect. Third, a caged tripicolinate, the LnTNTPA, was evaluated. Characterized by a neutrally charged chemical cage, we have shown that this new luminescent complex is the only one of the picolinate complexes family that can be used in the presence of divalent ions. In the second part of this thesis, we describe the use of lanthanide complexes for phasing large multimeric proteins by de novo phasing methods. First, the structure of the 480 kDa dodecameric aminopeptidase PhTET1-12s was solved at 4 Å resolution by using the europium tris-dipicolinate which demonstrates that the lanthanide complexes can be used to obtain an accurate phasing, even at low resolution. Secondly, the lanthanide complexes from medical imaging also helped to solve the structures of three new homotetrameric enzymes from the malate dehydrogenases family. Those structures provide new insights into halophilic adaptation. Finally, by using these enzymes as a library of chemical functions, we developed a new methodological approach for a better understanding of the precise binding modes of those lanthanide complexes.

A pesquisa teve por objetivo verificar se e como evangélicos vivenciam experiências anômalas do tipo extra-sensório-motoras, sob a ótica da Psicologia Social. Para tanto, utilizou-se o Questionário de Prevalência e Relevância de Psi (Q-PRP) e entrevista dirigida, de forma a contemplar aspectos quantitativos e qualitativos do estudo. Como aporte teórico para compreensão dos dados, fizemos uso da teoria de atribuição de causalidade, verificando como a percepção social e os eventos se relacionam. Do total de respondentes (N=126); 84,9% relataram ter vivenciado ao menos alguma das experiências abordadas no questionário. Respondentes tradicionais vivenciam menos experiências que respondentes neopentecostais, ou, na linguagem apresentada, neopentecostais são experienciadores de forma estatisticamente significante em relação aos tradicionais para cinco das doze experiências com as quais trabalhamos. A diferença entre as denominações também surgiu nas atribuições de causalidade, quando tradicionais fizeram atribuições a coincidência e ao poder da mente, enquanto neopentecostais (por diferença estatisticamente significante) fizeram atribuições a Deus. Os respondentes pentecostais se comportaram como um grupo impreciso, ora aproximando-se dos tradicionais, ora dos neopentecostais. A pesquisa tem um caráter exploratório e novos estudos se fazem necessários para aprofundamento das tendências aqui apontadas / The aim of this research is to verify if and how evangelical experience anomalous occurrences of extrasensorimotor type, from the perspective of Social Psychology. Therefore we used the Questionário de Prevalência e Relevância de Psi (Q-PRP) and oriented interview in order to contemplate quantitative and qualitative aspects of the study. As a theoretical framework for understanding the data, we used the attribution theory, to determine how the social perception and the events are related. Of the total respondents (N = 126); 84.9% claimed having experienced at least some of the occurrences addressed in the questionnaire. Traditional respondents experience less occurrences then the neopentecostal respondents, or, in the language presented, neopentecostals are experiencers a statistically significant manner compared to traditional to five of the twelve experiments with which we work. The difference between the denominations also appeared in causal attributions when the traditional ascribe the \"coincidence\" and the \"power of the mind\", while neopentecostal (a statistically significant difference) did ascribe to God. Pentecostals respondents behaved like an imprecise group, at times wavering closer to traditional and other times neopentecostals. This research has an exploratory character and further studies are needed to deepen the trends identified here

Ziel dieser Arbeit ist es eine Toolbox zur Charakterisierung der anomalen Diffusion von Tracerpartikeln in dicht gepackten Systemen mit Fluoreszenz-Korrelationsspektroskopie (FCS) zur Verfügung zu stellen. Es wird gezeigt, dass die robusten Informationen über die Wahrscheinlichkeitsdichtefunktion (PDF) der Verschiebung des Tracers im asymptotischen Verhalten der FCS-Kurven auf langen, sowie auf kurzen Zeitskalen enthalten sind. So liefert die Analyse des Kurzzeitverhaltens zuverlässige Aussagen über die Werte des Exponenten der anomalen Diffusion, des Diffusionskoeffizienten und der niedrigeren Momente der PDF. Dies erlaubt es eine Gaußverteilung zu bestätigen oder zu widerlegen. Der Test auf Gaußverteilung könnte als Index verwendet werden, um die richtige Form der PDF aus einer Reihe von konkurrierenden Ergebnissen zu erraten. Darüber hinaus untersuchen wir die Konsequenz der nicht skalierenden PDF auf Ergebnis der FCS-Kurven. Wir berechnen die FCS für ein Continuous Time Random Walk Modell mit Wartezeiten gemäß einer Lévy-stabilen Verteilung mit exponentiellem cut-off. Die Ergebnisse zeigen, dass obwohl die Abweichungen vom Gauß’schen Verhalten bei der asymptotischen Analyse erkannt werden können, ihre Körper immer an Formen für die normale Diffusion perfekt angepasst werden können. Schließlich schlagen wir einen alternativen Ansatz für die Durchführung von Spot Variation FCS mit dem gewöhnlichen FCS-Setup vor. Wir führen eine nicht-lineare Transformation ein, die auf das mit Binning oder Kernel smoothing method geglättete Intensitätsprofil der detektierten Fluoreszenzphotonen angewendet wird. Ihre Autokorrelation imitiert die FCS-Kurven für die Größen des Laserspots, die im Experiment effektiv kleiner als die anfängliche Größe sind. Die erhaltenen FCS-Kurven werden verwendet, um künstliche dicht gepackte Systeme sowie lebende Zellen auf Nano-Domänen oder Barrieren hin zu untersuchen. / The objective of this thesis is to provide a toolbox for characterization of anomalous diffusion of tracer particle in crowded systems using fluorescence correlation spectroscopy (FCS). We discuss that the robust information about the probability density function (PDF) of the particle’s displacement is contained in the asymptotic behaviour of the FCS curves at long and short times. Thus, analysis of the short-time behaviour provides reliable values of exponent of anomalous, diffusion coefficient and lower moments of the PDF. This allows one to to confirm or reject its Gaussian nature. The Gaussianity test could be then used to guess the correct form of the PDF from a set of competing models. We show the applicability of the proposed analysis protocol in artificially crowded systems and in living cell experiments. Furthermore, we investigate the consequence of non-scaling PDF on the possible results of the FCS data. As an example of such processes, we calculate the FCS curve for a continues time random walk model with waiting times delivered from Lévy-stable distribution with an exponential cut-off in equilibrium. The results indicate that, although the deviations from Gaussian behaviour may be detected when analyzing the short- and long-time asymptotic of the corresponding curves, their bodies are still perfectly fitted by the fit form used for normal diffusion. Finally, we propose an alternative approach for performing spot variation FCS using an ordinary FCS set-up. We introduce a non-linear transformation which applies on the smoothed intensity profile of the detected fluorescence photons with binning or smoothing kernel method. Autocorrelation of the generated intensity profiles mimic the FCS curves for the sizes of laser spots which are effectively smaller than the initial one in the experiment. The obtained FCS curves are used to investigate the presence of nano-domains or barriers in artificially crowded systems and in living cells.

Die vorliegende Arbeit befasst sich mit der Verallgemeinerung von Reaktions-Diffusions-Systemen auf Subdiffusion. Die subdiffusive Dynamik auf mesoskopischer Skala wurde mittels Continuous-Time Random Walks mit breiten Wartezeitverteilungen modelliert. Die Reaktion findet auf mikroskopischer Skala, d.h. während der Wartezeiten, statt und unterliegt dem Massenwirkungsgesetz. Die resultierenden Integro-Differentialgleichungen weisen im Integralkern des Transportterms eine Abhängigkeit von der Reaktion auf. Im Falle der Degradation A->0 wurde ein allgemeiner Ausdruck für die Lösungen beliebiger Dirichlet-Randwertprobleme hergeleitet. Die Annahme, dass die Reaktion dem Massenwirkungsgesetz unterliegt, ist eine entscheidende Voraussetzung für die Existenz stationärer Profile unter Subdiffusion. Eine nichtlineare Reaktion stellt die irreversible autokatalytische Reaktion A+B->2A unter Subdiffusion dar. Es wurde ein Analogon zur Fisher-Kolmogorov-Petrovskii-Piscounov-Gleichung (FKPP) aufgestellt und die resultierenden propagierenden Fronten untersucht. Numerische Simulationen legten die Existenz zweier Regimes nahe, die sowohl mittels eines Crossover-Argumentes als auch durch analytische Berechnungen untersucht wurden. Das erste Regime ist charakterisiert durch eine Front, deren Breite und Geschwindigkeit sich mit der Zeit verringert. Das zweite, fluktuationsdominierte Regime liegt nicht im Geltungsbereich der kontinuierlichen Gleichung und weist eine stärkere Abnahme der Frontgeschwindigkeit sowie eine atomar scharf definierte Front auf. Ein anderes Szenario, bei dem eine Spezies A in ein mit immobilen B-Partikeln besetztes Medium hineindiffundiert und gemäß dem Schema A+B->(inert) reagiert, wurde ebenfalls betrachtet. Diese Anordnung wurde näherungsweise als ein Randwertproblem mit einem beweglichen Rand (Stefan-Problem) formuliert. Die analytisch gewonnenen Ergebnisse bzgl. der Position des beweglichen Randes wurden durch numerische Simulationen untermauert. / The present work studies the generalization of reaction-diffusion schemes to subdiffusion. The subdiffusive dynamics was modelled by means of continuous-time random walks on a mesoscopic scale with a heavy-tailed waiting time pdf lacking the first moment. The reaction was assumed to take place on a microscopic scale, i.e. during the waiting times, obeying the mass action law. The resultant equations are of integro-differential form, and the reaction explicitly affects the transport term. The long ranged memory of the subdiffusion kernel is modified by a factor accounting for the reaction of particles during the waiting times. The degradation A->0 was considered and a general expression for the solution to arbitrary Dirichlet Boundary Value Problems was derived. For stationary solutions to exist in reaction-subdiffusion, the assumption of reactions according to classical rate kinetics is essential. As an example for a nonlinear reaction-subdiffusion system, the irreversible autocatalytic reaction A+B->2A under subdiffusion is considered. A subdiffusive analogue of the classical Fisher-Kolmogorov-Petrovskii-Piscounov (FKPP) equation was derived and the resultant propagating fronts were studied. Two different regimes were detected in numerical simulations, and were discussed using both crossover arguments and analytic calculations. The first regime is characterized by a decaying front velocity and width. The fluctuation dominated regime is not within the scope of the continuous description. The velocity of the front decays faster in time than in the continuous regime, and the front is atomically sharp. Another setup where reactants A penetrate a medium initially filled with immobile reactants B and react according to the scheme A+B->(inert) was also considered. This problem was approximately described in terms of a moving boundary problem (Stefan-problem). The theoretical predictions concerning the moving boundary were corroborated by numerical simulations.

Neste trabalho foram estudadas as fases topológicas não triviais presentes em sistemas formados pela deposição de átomos de grafeno. Encontramos que quando um átomo hibridiza fortemente com o grafeno, apresenta um momento magnético e um forte spin-órbirta é possível a formação de uma rede hexagonal de baricentros que efetivamente gera uma estrutura de bandas característica de um efeito hall quântico anômalo. Especificamente, determinamos que o Ru satisfaz estas características. Quando este metal é depositado em uma configuração triangular no grafeno ocorrem picos na densidade de estados localizados no centro geométrico (baricentro) dos triângulos formados pelos Ru. Estes picos estão distribuídos de forma hexagonal e efetivamente geram uma estrutura de bandas que nas proximidades do nível de Fermi apresenta uma configuração de spin característica do efeito Hall quântico anômalo. Adicionalmente, encontramos que o sistema composto pela absorção de Ba ou Sr no grafeno favorece a formação do efeito Hall quântico de spin. Neste sistema, o acoplamento spin-órbita (SOC) gera um gap mais de 1000 vezes maior ao período no grafeno prístino. Para o estudo destes sistemas, implementamos no código SIESTA a aproximação on-site do acoplamento spin-órbita via o formalismo dos pseudopotenciais relativísticos de norma conservada. Nossa implementação foi testada a partir do estudo de fenômenos já conhecidos: i) o strong spin-splitting gerado no grafeno pela adsorção de Au, ii) o efeito hall quântico de spin no poço quântico de HgTe/CdTe e, iii) a formação de estados topológicos na superfície do Bi2Se3 e as fases magnéticas deste material com átomos de Mn adsorvidos. / In this work, were studied the non-trivial topological phases present in systems formed by deposition of atoms in graphene. We found that when an atom hybridizes strongly with grapheme, has a magnetic moment and a strong spin-orbit it is possible the formation of a hexagonal network of barycentres that effectively generates a structure band characteristic of a quantum anomalous Hall effect. Specifically, we determined that Ru satisfies these characteristics. When this metal is deposited in a triangular configuration in grapheme, peaks occur in the density of localized states in the geometric center (centroid) of the triangles formed by Ru. These peaks are distributed in a hexagonal structure and effectively generates a band structure that near the Fermi level has a spin configuration characteristic of the spin quantum Hall effect anomalous. Additionally, we found that the system composed by the adsorption of Ba or Sr in grapheme, promotes the formation of spin quantum Hall effect. In this system, the spin-orbit coupling (SOC) generates a gap more than 1000 times grater that predicted in pristine praphene. To study these systems, wu implemented in the code SIESTA the on-site approach of the spin-orbit coupling throught the formalism of norm conserved relativistic pseudo potentials. Our implementation was tested from the study of phenomena already known: i) the strong spin-splitting generated in graphene by adsorption of Au, ii) the quantum spin Hall effect in quantum well of HgTe / CdTe and, iii) formation of topological states in the surface of Bi2Se3 and the magnetic of this material with Mn atoms adsorved.

A pesquisa focaliza-se em experiências supostamente anômalas, especificamente num hipotético efeito antecipatório anômalo (HEAA) o qual prevê que o sistema nervoso responde de forma diferente antes de eventos calmos versus eventos emocionais, isto ocorrendo sob condições que excluem tendências antecipatórias conhecidas (ex. aprendizado implícito) e pistas sensoriais. Busca, uma possível correlação entre HEAA e a Tomada de Decisão (TD) humana. Considera, em especial, o modelo dos marcadores somáticos sobre TD desenvolvida por Antônio Damásio e colaboradores. Em paralelo com esta exploração teórica, desenvolve um estudo experimental que busca replicar estudos prévios do HEAA, registrando dados fisiológicos de participantes antes durante e depois de observarem fotografias, divididas em calmas e emocionais (eróticas e violentas) sendo que as fotografias emocionais foram acompanhadas por estímulos auditivos. Participaram desse estudo 32 colaboradores brasileiros entre 30 e 50 anos de idade (média de 43 anos) e 16 colaboradores estadunidenses entre 22 e 81 anos de idade (média 48) de ambos os sexos (totalizando 16 homens e 32 mulheres, sendo 10 homens e 22 mulheres do Brasil e 6 homens e 10 mulheres dos Estados Unidos), não se constituindo grupos vulneráveis, não havendo distinção ou seleção por classe social, ou qualquer outro critério. Considerando os 48 participantes, três grupos foram constituídos: (1) - Participantes estadunidenses instruídos quanto ao objetivo específico do teste (n=16); (2) - Participantes brasileiros instruídos quanto ao objetivo específico do teste (n=16); (3) - Participantes brasileiros ingênuos quanto ao objetivo específico do teste (n=16); O grupo (1) participou do experimento desenvolvido no laboratório do IONS, nos EUA, enquanto que os grupos (2) e (3) participaram do experimento no CIPE, Brasil. Foram feitas três hipóteses: H1. Espera-se que a média dos resultados da condutância da pele (do período de 6 segundos que antecede a apresentação dos alvos) seja significantemente maior para os alvos emocionais que para os alvos calmos, considerando-se todos os grupos em conjunto. H2. Espera uma correlação positiva e significativa entre os valores de alerta das fotografias utilizadas (segundo avaliação dos participantes da pesquisa) e os valores médios da condutância da pele relativos aos 6 segundos que antecedem a apresentação das fotografias, considerando-se todos os grupos em conjunto. H3. Considerando a comparação das médias dos resultados da condutância da pele (do período de 6 segundos que antecede a apresentação dos alvos) para os alvos emocionais versus calmos o grupo de brasileiros instruídos terá um melhor desempenho que o grupo de brasileiros ingênuos. Em síntese, os resultados gerais suportam, ainda que moderadamente, a existência do HAAE (Hipótese 1). Explorou-se uma forma alternativa de avaliar a emotividade dos estímulos, feita pelos próprios participantes, a qual não tinha sido até então realizada neste tipo de pesquisa. Mesmo com a refutação da hipótese feita para esta avaliação (hipótese 2), explorou-se caminhos alternativos que podem ser úteis em estudos futuros. Também se confirmou a hipótese 3. Nas explorações livres, sobre fatores de personalidade, absorção e características pessoais, foram encontrados resultados coerentes e díspares com a literatura. Na conclusão sobre as características neuropsicológicas da TD e do HAAE refletiu-se que as semelhanças são favoráveis à perspectiva de um fenômeno modelo integrativo / This research focuses on allegedly anomalous experiences, specifically a hypothetical anomalous anticipatory effect (HAAE) which predicts that the nervous system responds differently before calm versus emotional events, that occur under conditions that exclude known anticipatory trends (eg implicit learning) and sensory cues. Search also a possible correlation between HAAE and human Decision Making (DM). Considers, in particular, the DM somatic markers model developed by Antonio Damasio and colleagues.In parallel with this theoretical exploration, develops an experimental study that seeks to replicate previous studies of HAAE, recording physiological data from participants before during and after observing pictures , divided into calm and emotional (erotic and violent) being that emotional pictures were accompanied by auditory stimuli. There were 32 Brazilian participants between 30 and 50 years of age (mean 43 years), and 16 U.S. participants between 22 and 81 years ( mean 48 ) of both sexes (totaling 16 men and 32 women, 10 men and 22 women in Brazil and 6 men and 10 women in the United States). They do not constitute vulnerable groups, with no distinction or selection by social class, or any other criteria. Considering the 48 participants, three groups were formed: (1) - U.S. Participants instructed as to the specific purpose of testing (n = 16) , (2) - Brazilian participants instructed as to the specific purpose of testing (n = 16) , (3) - Brazilian participants naive as to the specific purpose of testing (n = 16), group (1) participated in the experiment carried out in the IONS laboratory in the U.S. , while the groups (2) and (3) participated in the experiment in CIPE, Brazil.Three hypotheses were made. H1. It was expected that the results of the average skin conductance (in the 6 seconds prestimulus period) would be significantly higher for the emotional targets than for calm ones, considering all groups together. H2. It was expected a positive and significant correlation between the values of the alert photographs used (according to the participants evaluation) and the mean values of skin conductance for the 6 seconds prior to pictures presentation, considering all groups together. H3. Considering the comparison of skin conductance mean values (in the 6 seconds prestimulus period) for emotional versus calm targets, the Brazilian participants instructed group would have a better performance than the naive group of Brazilians. In summary, the overall results we found supported, albeit slightly, the existence of HAAE (hypothesis 1). We explored an alternative way to assess the emotionality of the stimuli (by the participants evaluation), which had not been hitherto performed in this type of research. Even with the refutation of the hypothesis made for this evaluation (hypothesis 2), we found alternative paths that can be tested in future studies. We confirmed the hypothesis 3 and in the \"free\" explorations, NEO PI personality factors, personal characteristics and absorption were considered, and we found mixed and consistent results with the literature. Finally, when comparing the neuropsychological characteristics of DM and HAAE we concluded that the similarities are favorable to consider them as an integrative phenomenon