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Accurate theoretical predictions of optical rotation are of substantial utility to the chemical community enabling the determination of absolute configuration without the need for poten- tially lengthy total synthesis. The requirements for robust calculation of gas-phase optical rotation are well understood, but too expensive for routine use. In an effort to reduce this cost we have examined the performance of the LPol and ORP basis sets, created for use in density functional theory calculations of optical rotation, finding that at the coupled cluster level of theory they perform the same or better than comparably sized general basis sets that are often used. We have also examined the performance of a perturbational approach to inclusion of explicit solvent molecules in an effort to extend the calculation of response properties from the gas phase to the condensed phase. This N-body approach performs admirably for interaction energies and even dipole moments but breaks down for optical rotation, exhibiting large basis set superposition errors and requiring higher-order terms in the expansion to provide reasonable accuracy. In addition, we have begun the process of implementing a gauge invariant version of coupled cluster response properties to address the fundamentally unphysical lack of gauge invariance in coupled cluster optical rotations. Correcting this problem, which arises from the non- variational nature of the coupled cluster wavefunction, involves reformulating the response amplitude and function expressions and solving for all necessary amplitudes simultaneously. / Ph. D.

Racial and ethnic discrimination is a prevalent issue in the United States, with 63% of minorities reporting experiencing discrimination. Few studies have examined psychopathology as transdiagnostic dimensional factors when investigating its association with discrimination and racial/ethnic identification. Also, little research has established measurement invariance prior to making comparisons across race/ethnicity. To address these shortcomings, the current study (1) assessed for measurement invariance to ensure that observed differences reflected true differences in the latent factors and (2) examined how internalizing (INT) and externalizing (EXT) psychopathology are associated with experiences of discrimination, responses to discrimination, and racial/ethnic identification across White, Black, American Indian/Alaska Native, Asian/Native Hawaiian/Other Pacific Islander, and Hispanic groups using the NESARC-III (n = 36,309). Findings from multiple-group confirmatory factor analysis showed evidence for strong measurement invariance for all latent factors across race/ethnicity. Results from multiple-group structural equation modeling showed that discrimination experiences were associated with higher INT and EXT across all race/ethnic groups. Active responses to discrimination and racial/ethnic identification showed differential effects on psychopathology across groups, providing implications for coping strategies amidst systemic racism and underscoring the importance of recognizing heterogeneity across diverse groups. This study contributes to understanding mental health disparities and emphasizes the need for culturally competent and nuanced interventions in addressing discrimination-related psychopathology across racial/ethnic groups.

The need for research instruments adaptable to culturally diverse populations has grown with globalization and digital connectivity. Ensuring measurement invariance (MI) is crucial for generating accurate and comparable scores, especially in comparative studies. Traditional approaches like Multi-Group Confirmatory Factor Analysis (MG-CFA) often involve intricate procedures and can become unwieldy when adjustments for partial invariance are needed. The Alignment-within-CFA (AwC) method emerged as a promising alternative, designed to approximate group-specific factors and produce latent variables with uniform metrics. This study rigorously compares the AwC method and traditional MG-CFA across moderate numbers of groups (3, 4, and 5) under various conditions of noninvariance and sample sizes. By employing Monte Carlo simulations, the study controls study variables and explores a wide range of hypothetical scenarios, enhancing the precision and reliability of MI testing. The findings indicate that the AwC method is similar to or superior to the step-wise partial invariance approach, offering accurate and consistent results in varied scenarios. Specifically, the study examines the conditions under which AwC outperforms traditional MG-CFA and investigates the impact of factors such as different types of invariance, number of groups, and sample size on bias and model fit. This research provides deeper insights into the strengths and limitations of each method, guiding researchers in selecting the most appropriate approach for their specific contexts. The results support the use of the AwC method in scenarios where minimizing bias and error in parameter estimates is critical, paving the way for more streamlined and effective research amidst increasing global diversity.

Le but de cette étude est de vérifier l'apport de la stéréoscopie dans le phénomène de la constance de forme. La méthode utilisée consiste à mesurer la performance de différents participants (temps de réponse et de taux d'erreurs) à une tâche de prospection visuelle. Quatre groupes de participants ont effectué la tâche. Le premier groupe a été exposé à une présentation stéréoscopique des stimuli, le deuxième groupe à une présentation des stimuli en stéréoscopie inversée (la disparité binoculaire était inversée), le troisième groupe à des stimuli comprenant une information de texture, mais sans stéréoscopie et le quatrième groupe à des stimuli bi-dimensionnels, sans texture. Une interaction entre les effets de rotation (points de vue familiers vs. points de vue non familiers) et le type d'information de profondeur disponible (stéréoscopie, stéréoscopie inversée, texture ou ombrage) a été mise en évidence, le coût de rotation étant plus faible au sein du groupe exposé à une présentation en stéréoscopie inversée. Ces résultats appuient l'implication de représentations tridimensionnelles dans le traitement de l'information visuelle. / This study was conducted to evaluate the contribution of stereopsis to the shape constancy phenomenon. Four groups of eight participants each were asked to perform a visual exploration task. The first group was exposed to a stereoscopic stimulation, the second group was exposed to a reversed stereoscopic stimulation, the third group was exposed to a monocular stimulation with textures and shadow and the fourth group was exposed to a monocular stimulation with shadow only. Response times and error rates were used to measure participant's performance. Results show an interaction between rotation effects (familiar viewpoints vs. non-familiar viewpoints) and available depth cues (stereopsis, reversed stereopsis, textures and shadow, shadow only). The rotation cost was smaller in the group exposed to a reversed stereoscopic stimulation. These results are congruent with the use of tridimensional representations underlying visual processing.

Le but de cette étude est de vérifier l'apport de la stéréoscopie dans le phénomène de la constance de forme. La méthode utilisée consiste à mesurer la performance de différents participants (temps de réponse et de taux d'erreurs) à une tâche de prospection visuelle. Quatre groupes de participants ont effectué la tâche. Le premier groupe a été exposé à une présentation stéréoscopique des stimuli, le deuxième groupe à une présentation des stimuli en stéréoscopie inversée (la disparité binoculaire était inversée), le troisième groupe à des stimuli comprenant une information de texture, mais sans stéréoscopie et le quatrième groupe à des stimuli bi-dimensionnels, sans texture. Une interaction entre les effets de rotation (points de vue familiers vs. points de vue non familiers) et le type d'information de profondeur disponible (stéréoscopie, stéréoscopie inversée, texture ou ombrage) a été mise en évidence, le coût de rotation étant plus faible au sein du groupe exposé à une présentation en stéréoscopie inversée. Ces résultats appuient l'implication de représentations tridimensionnelles dans le traitement de l'information visuelle. / This study was conducted to evaluate the contribution of stereopsis to the shape constancy phenomenon. Four groups of eight participants each were asked to perform a visual exploration task. The first group was exposed to a stereoscopic stimulation, the second group was exposed to a reversed stereoscopic stimulation, the third group was exposed to a monocular stimulation with textures and shadow and the fourth group was exposed to a monocular stimulation with shadow only. Response times and error rates were used to measure participant's performance. Results show an interaction between rotation effects (familiar viewpoints vs. non-familiar viewpoints) and available depth cues (stereopsis, reversed stereopsis, textures and shadow, shadow only). The rotation cost was smaller in the group exposed to a reversed stereoscopic stimulation. These results are congruent with the use of tridimensional representations underlying visual processing.

Em decorrência do grande avanço alcançado pela mecânica estatística devido a introdução das idéias de invariância conforme às teorias de escala para sistemas finitos, retomamos, neste trabalho, o estudo do modelo XY em campo transverso. A princípio, apresentamos uma análise detalhada do comportamento \"crossover\" característico do modelo, onde incluímos cálculos melhorados dos expoentes da susceptibilidade e do gap de energia anteriormente apresentados por dos Santos e Stinch-combe. Em seguida, uma análise numérica do espectro foi desenvolvida, considerando-se condições livres de contorno, e comparada com as previsões da invariância conforme. Finalmente, as correções à energia do estado fundamental de cadeias finitas foram utilizadas para obter o parâmetro que caracteriza as classes de universalidade (a carga central c). / In view of the great advance attached from statistical mechanics due to the conformal invariance ideas introduced to the scale theories, we take over at this work, the study of the XY model in a transverse field. At first, we present a detailed analysis on the sample\'s typical crossover behavior. An improved calculation of the susceptibility and gap exponents early presented by dos Santos and Stinchcombe is included. Nest, a numerical analysis of the spectrum, regarding free boundary condi¬tions was developed and compared with conformal invariance predictions. Finally, the fundamental state energy corrections of finite chains were used to obtain the parameter which ,distingoishes the universality classes (the central charge c).