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The electronic structure and geometrical organization of aqueous Cu2+ have been investigated by using X-ray photoelectron spectroscopy (XPS) at the Cu L-edge combined with state-of-the-art ab initio molecular dynamics and a quantum molecular approach designed to simulate the Cu 2p X-ray photoelectron spectrum. The calculations offer a comprehensive insight into the origin of the main peak and satellite features. It is illustrated how the energy drop of the Cu 3d levels (≈7 eV) following the creation of the Cu 2p core hole switches the nature of the highest singly occupied molecular orbitals (MOs) from the dominant metal to the dominant MO nature of water. It is particularly revealed how the repositioning of the Cu 3d levels induces the formation of new bonding (B) and antibonding (AB) orbitals, from which shakeup mechanisms toward the relaxed H-SOMO operate. As highlighted in this study, the appearance of the shoulder near the main peak corresponds to the characteristic signature of shakeup intraligand (1a1 â H-SOMO(1b1)) excitations in water, providing insights into the average dipole moment distribution (≈36°) of the first-shell water molecules surrounding the metal ion and its direct impact on the broadening of the satellite. It is also revealed that the main satellite at 8 eV from the main peak corresponds to (metal/1b2 â H-SOMO(1b1) of water) excitations due to a bonding/antibonding (B/AB) interaction of Cu 3d levels with the deepest valence O2p/H1s 1b2 orbitals of water. This finding underscores the sensitivity of XPS to the electronic structure and orientation of the nearest water molecules around the central ion.
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The strong presence of Binge Drinking (BD) amongst university students, as well as the consequences associated with the same and the changes taking place over recent years regarding its conceptualization make it necessary to examine the usefulness of screening instruments used to detect this drinking pattern. This study examines the usefulness of a briefer adaptation of the AUDIT proposed by Cortés, Giménez, Motos, and Sancerni (2017a).College students self-administered the AUDIT, the revised items 2 and 3 (A2r and A3r), and completed a weekly self-report of their alcohol intake. BD was classified according to the amount consumed and the frequency of that consumption over the past six months. The AUDIT, AUDIT-C and items A2r+A3r (AR2I) were examined. The results obtained from a sample of 605 college students (18-21 years old/55.2% female) indicate that 449 meet the BD criteria. Items A2r and A3r, adapted to the most consensual definition of BD, were found to identify 98% of BD college students when using a cut-off point of ≥ 3 in females and ≥ 4 in males with optimum levels of sensitivity and specificity. The new adaptation, which includes fewer items, identifies BD college students more accurately. This confirms the need to adjust both consumption items from the model according to the pattern of consumption in college students to detect BD more precisely and as soon as possible.
La importante presencia del Binge Drinking (BD) entre estudiantes universitarios, junto con las consecuencias asociadas al mismo y los cambios experimentados en los últimos años en su conceptualización, hacen necesario revisar la utilidad de los instrumentos de cribado para detectar este patrón de consumo. Este estudio examina la utilidad de una adaptación del AUDIT propuesta por Cortés, Giménez, Motos y Sancerni (2017a).Una muestra de estudiantes universitarios cumplimentó el AUDIT, los ítems 2 y 3 revisados (A2r y A3r), y un autoinforme semanal de su consumo de alcohol. A partir de la cantidad máxima de alcohol consumido en una ocasión y de la frecuencia de dicho consumo en los últimos seis meses se clasificaron los jóvenes como BD o no-BD. Se examinaron las puntuaciones del AUDIT, AUDIT-C y de los ítems A2r+A3r (AR2I).Los resultados obtenidos con 605 universitarios (18-21 años/55,2% mujeres) indican que 449 cumplen criterios de BD. Los ítems A2r y A3r, adaptados a una definición más consensuada de BD, identifican el 98% de los estudiantes BD cuando se usa un punto de corte ≥ 3 en mujeres y ≥ 4 en varones, con valores óptimos de sensibilidad y especificidad.Esta adaptación realizada, que incluye menor número de ítems, identifica a los universitarios BD de manera más precisa. Se confirma la necesidad de ajustar ambos ítems de consumo de acuerdo al patrón de ingesta BD que realizan los estudiantes universitarios mejorando notablemente su detección y facilitando un abordaje temprano.
Assuntos
Consumo de Álcool na Faculdade , Transtornos Relacionados ao Uso de Álcool/diagnóstico , Consumo Excessivo de Bebidas Alcoólicas/diagnóstico , Autorrelato , Adolescente , Feminino , Humanos , Masculino , Estudantes , Universidades , Adulto JovemRESUMO
The important implications generated by binge drinking among university students justify the interest to determine which factors predict its occurrence. Specifically, this study aims to assess the role of personality and drinking onset in predicting weekly alcohol consumption, and the impact of the whole set of variables in predicting the number of consequences associated with consumption in undergraduates. Two hundred and thirteen freshmen who were intensive consumers (binge drinkers) from the University Complutense of Madrid were evaluated. All of them filled in a self-registration of consumption, the BIS-11, the NEO-FFI and the IECI consequences associated with intake. The hierarchical regression analysis shows that the drinking onset appears to be a relevant predictor variable in explaining weekly consumption and the number of consequences. The same can be said of the weekly consumption variable with regard to the number of consequences. In general, the influence of personality is quite limited. It is interesting to point out that responsibility and impulsivity, along with age, explain most of the weekly consumption behavior among males. With respect to the consequences of consumption, only impulsivity and neuroticism contribute to explain them, but with less strength than age and weekly consumption. Our results justify the need to plan tighter interventions and consider new predictors that help to explain further weekly consumption in women.
Las importantes implicaciones que genera el consumo intensivo de alcohol entre los jóvenes justifican el interés por determinar qué factores predicen su aparición. Concretamente, en este estudio se analiza el papel de la personalidad y edad de inicio en el consumo de alcohol en la predicción del consumo semanal de alcohol, y de todas estas variables en la predicción del número de consecuencias asociadas al consumo en jóvenes universitarios.Se evalúan 213 consumidores intensivos de primer curso de la Universidad Complutense de Madrid. Todos ellos cumplimentaron un autoregistro de consumo, el BIS-11, el NEO-FFI y el IECI de consecuencias asociadas a la ingesta.Los análisis de regresión de orden jerárquico muestran que la edad de inicio resulta ser una variable predictora relevante tanto en la explicación del consumo semanal como del número de consecuencias. Lo mismo puede decirse de la variable consumo semanal respecto a la del número de consecuencias.En líneas generales, el influjo de las variables de personalidad es bastante limitado. Tan sólo mencionar la responsabilidad e impulsividad, que junto con la edad, llegan a explicar gran parte de la conducta de consumo semanal entre varones. En lo que respecta a las consecuencias derivadas del consumo, sólo resultan explicativas, aunque en menor medida que la edad y el consumo semanal, la impulsividad y el neuroticismo.Esto justifica la necesidad de planificar intervenciones más ajustadas y de analizar nuevos predictores en el caso de las mujeres que permitan explicar en mayor medida su conducta de consumo semanal.
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Consumo de Bebidas Alcoólicas/epidemiologia , Transtornos Relacionados ao Uso de Álcool/epidemiologia , Adolescente , Consumo de Bebidas Alcoólicas/psicologia , Transtornos Relacionados ao Uso de Álcool/psicologia , Consumo Excessivo de Bebidas Alcoólicas/epidemiologia , Consumo Excessivo de Bebidas Alcoólicas/psicologia , Feminino , Humanos , Masculino , Personalidade , EstudantesRESUMO
Raman Chirped Adiabatic Passage (RCAP) is an efficient method to climb the vibrational ladder of molecules. It was shown on the example of fixed-in-space HCl molecule that selective vibrational excitation can thus be achieved by RCAP and that population transfer can be followed by X-ray Photoelectron spectroscopy [S. Engin, N. Sisourat, P. Selles, R. Taïeb, and S. Carniato, Chem. Phys. Lett. 535, 192-195 (2012)]. Here, in a more detailed analysis of the process, we investigate the effects of highly excited electronic states and of molecular rotation on the efficiency of RCAP. Furthermore, we propose an alternative spectroscopic way to monitor the transfer by means of X-ray absorption spectra.
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We report a theoretical study of the selective vibrational excitation of a HCl molecule achieved by Raman chirped adiabatic passage (RCAP) and probed by X-ray photoelectron spectroscopy (XPS). It is demonstrated that HCl can be prepared in any vibrational level up to ν = 9 with nearly complete population inversion. We explore the effects of both the rotation of the molecule and of the temperature on the RCAP process, which is proved to be very robust. Furthermore, we emphasize that XPS spectra at the chlorine K-shell threshold show characteristic signatures of the populated vibrational level, allowing us to follow the RCAP process.
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The increasing presence of women, especially university women, in risky alcohol consumption such as Binge Drinking (BD), which is associated with gender-specific biopsychosocial problems, makes it necessary to analyze the variables underlying BD in order to adjust possible interventions more in line with their reality. The motives and expectancies of this pattern of consumption, as well as the consequences derived from it, are some of the variables that are shown to have the greatest weight in the prediction of BD. In the present study we analyze, on the one hand, the performance of these variables among college women with alcohol use, and on the other hand, which of these variables allow us to classify BD. A total of 501 female university consumers of alcohol (mean age 19.02 years) were assessed. Specifically, they completed a self-report of alcohol consumption (77.1% engage in BD), the Expectancy Questionnaire (EQ), the Drinking Motives Questionnaire (DMQ-R) and the Alcohol Consumption Consequences Evaluation (ACCE). BD female students scored significantly higher on these instruments, except for compliance motives. The logistic regression analysis carried out to estimate the probability of performing BD using the social and conformity motives, the ACCE and positive expectancies correctly estimated (χ2 8 = 9.149, p < 0.33) 88.6% of the cases and explained 26.2% of the BD. Thus, young women with a level of consequences classified as high risk (>25 in ACCE) have a 3.55-fold increase in the probability of having BD, compared to women classified as low risk by the ACCE. On the other hand, women classified as moderate risk by the ACCE have a 4.77-fold increase in the probability of having BD. In the case of social motives and positive expectancies, their increase multiplies by 1.165 and 1.024, respectively, the probability of having BD. The results of this study highlight the importance of adapting preventive measures to the consequences experienced by BD university students, especially in relation to the social motives and positive expectancies that modulate decision-making when engaging in this pattern of consumption.
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This study analyzes the appropriateness of an improved version of one of the most frequently used instruments for the screening of high-risk alcohol consumption. This adaptation was created in accordance with certain limitations recognized by other researchers and in an attempt to adjust the content and scales of some items to a more consensual definition of binge drinking. After revising items 2 and 3, the areas under the ROC curves of the AUDIT and of different abbreviated versions were calculated. A total of 906 minors (468 females) between the ages of 15 and 17 were evaluated. Stratified sampling was conducted on a population of high school students in the city of Valencia (Spain). One school was randomly chosen from each of the city's 16 school districts. Information was collected on sociodemographic aspects, consumption patterns and the AUDIT containing the improved items. The percentage of underage BD reached 36%, regardless of gender or age. BD groups have been differentiated by different intensity levels, both in males and females. Upon comparing the effectiveness of the distinct versions of the AUDIT, it is recommended that researchers and clinics use the combination of the revised items 2 and 3 to ensure a more precise identification of underage BD. A cut-off point of 5 for this test would permit identification of 94% of the underage BD and would notably reduce false positives.
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BACKGROUND: The increasingly precise conceptualization of Binge Drinking (BD), along with the rising incidence of this pattern of intake amongst young people, make it necessary to review the usefulness of instruments used to detect it. Little evidence exists regarding effectiveness of the AUDIT, AUDIT-C and AUDIT-3 in the detection of BD. This study evaluates their utility in a sample of university students, revealing the most appropriate cut-off points for each sex. METHODS: All students self-administered the AUDIT and completed a self-report of their alcohol consumption. A Two-step cluster analysis differentiated 5 groups of BD in terms of: the quantity consumed, the frequency of BD over the past six months and gender. A ROC curve adjusted cut-off points for each case. RESULTS: 862 university students (18-19 years-old/59.5% female), 424 (49.2%) from Valencia and 438 (50.8%) from Madrid, had cut-off points of 4 in AUDIT and 3 in AUDIT-C as a better fit. In all cases, the best classifier was AUDIT-C. Neither version properly classifies students with varying degrees of BD. CONCLUSIONS: All versions differentiate BD from non-BD, but none are able to differentiate between types of BD.
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Consumo de Álcool na Faculdade , Transtornos Relacionados ao Uso de Álcool/diagnóstico , Consumo Excessivo de Bebidas Alcoólicas/diagnóstico , Autorrelato , Adolescente , Estudos Transversais , Feminino , Humanos , Masculino , Adulto JovemRESUMO
BACKGROUND: The changes experienced in recent years in the conceptualization of binge drinking (BD) make it necessary to revise the usefulness of the existing instruments for its detection among minors. The AUDIT and its abbreviated versions have shown their utility in different populations and consumption ranges, but there has been little research into their use in the detection of BD among adolescents. This study tests the capacity of the AUDIT, AUDIT-C and AUDIT-3 to identify BD adolescents, indicating the optimal cut-off points for each sex. METHODS: High school students self-administered the AUDIT and completed a weekly self-report of their alcohol intake. BD is classified into different groups according to parameters like the quantity consumed and its frequency in the past six months, adjusting the cut-off points for each case. RESULTS: The results obtained with a sample of 634 adolescents (15-17 years old/52.2% female) indicate that cut-off points of 4 on the AUDIT and 3 on the AUDIT-C show the best fit. Dividing the sample by sexes, the AUDIT and the AUDIT-C would detect BD males with scores of 5 and 4, respectively (with the AUDIT-C being more sensitive), and BD females with a score of 3 on both (the more sensitive being the AUDIT). CONCLUSIONS: All three versions are adequate to classify BD adolescents but none of them made it possible to safely differentiate binge drinkers with different consumption intensities.
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Consumo Excessivo de Bebidas Alcoólicas/diagnóstico , Consumo Excessivo de Bebidas Alcoólicas/epidemiologia , Inquéritos e Questionários/normas , Consumo de Álcool por Menores , Adolescente , Consumo de Bebidas Alcoólicas/epidemiologia , Consumo de Bebidas Alcoólicas/psicologia , Alcoolismo/diagnóstico , Alcoolismo/epidemiologia , Consumo Excessivo de Bebidas Alcoólicas/psicologia , Feminino , Humanos , Masculino , Autorrelato/normas , Estudantes/psicologia , Consumo de Álcool por Menores/psicologiaRESUMO
Las implicaciones clínicas y sociales derivadas del consumo intensivo de alcohol (CIA) en universitarios motivan la necesidad de analizar los factores que favorecen su aparición. Este estudio evalúa cómo influye la cantidad de alcohol ingerido, la edad de inicio en el consumo de esta sustancia y los motivos asociados a esta conducta en la presencia de un mayor o menor número de consecuencias psicosociales. 312 estudiantes de primero de la Universidad de Valencia que realizan CIA cumplimentaron el instrumento IECI (Cortés et al., 2012): autoregistro de consumo, motivos asociados a esta ingesta y consecuencias psicosociales derivadas. Se confirman resultados de investigaciones precedentes. Ambos sexos duplican los gramos de alcohol que definen un CIA. Aparecen diferencias en los efectos esperados en función del sexo, así como en la edad de inicio en el consumo y en el número de consecuencias experimentadas. Los análisis de regresión de orden jerárquico muestran la importancia de la edad de inicio y los motivos, por encima de los gramos consumidos, para dar cuenta del deterioro psicosocial generado por la ingesta. Esto apoya la necesidad de atender a la combinación de variables en la explicación y posterior intervención para paliar las consecuencias derivadas del CIA.
Drinking onset, motives and alcohol use in the prediction of alcohol-related problems in undergraduate binge drinkers. The clinical and social implications derived from binge drinking (BD) in university students cause the need to analyze the factors which contribute to its appearance. This research assesses the influence of the amount of alcohol consumed, drinking onset and the motives associated with this behaviour in the presence of a greater or least number of psychological consequences. 312 first year university students at Valencia University performing BD completed the IECI instrument (Cortés et al., 2012): self report about consumption, associated motives to their consumption and the psychosocial consequences. Results are confirmed by previous research. Both sexes double the grams of alcohol which define a BD. Differences appear in the expected outcome depending on the sex as well as the age at which they drinking onset and the number of experienced consequences. The hierarchical regression analysis shows the importance of the drinking onset and the motives, above the quantity of consumed grams, in order to report the psychosocial impairment generated by the intake. This supports the need to comply with the combination of variables in the explanation and subsequent intervention to alleviate the consequences of the BD.