PREDICTION OF BONDING ENERGY BY STRUCTURAL DESCRIPTORS OF METAL NANOALLOYS

Обсуждается проблема предсказания энергии связи для тернарных металлических наночастиц и построение моделей обучения на базе структурных дескрипторов. Были построены регрессионные зависимости удельной межатомной энергии связи для тернарной наносистемы Au - Ag - Cu. Использовался ряд из пяти радиальных признаков, зависящих от попарного межатомного расстояния дескрипторов структуры наночастицы. Для более корректной оценки точности была применена кросс-валидация, далее полученные на валидационных частях выборки результаты усреднялись. Полученная модель ограниченно предсказывает значение удельной межатомной энергии связи внутри группы данных для наночастиц одного состава, а для всей выборки средняя по модулю ошибка составляет 14%. При этом модель практически безошибочно определяет состав наночастицы из нескольких вариантов. Наибольшее значение коэффициента детерминации на всей выборке получено с помощью ансамблевого алгоритма случайный лес. Обнаружена отрицательная корреляция между энергией связи наносплава и положением первого пика радиальной функции распределения для атомов меди. The problem of predicting the binding energy for ternary metal nanoparticles and the construction of learning models based on structural descriptors are discussed. Regression dependences of the specific interatomic bond energy were constructed for the ternary Au - Ag - Cu nanosystem. A number of five radial features were used, depending on the pairwise interatomic distance of the nanoparticle structure descriptors. For a more correct assessment of the accuracy, cross-validation was applied, then the results obtained on the validation parts of the sample were averaged. The resulting model limitedly predicts the value of the specific interatomic binding energy within a group of data for nanoparticles of the same composition. For the entire sample the average error in modulus is 14 %. In this case, the model almost accurately determines the composition of a nanoparticle of several variants. The largest value of the coefficient of determination in the entire sample was obtained using an ensemble random forest algorithm. A negative correlation was found between the binding energy of the nanoalloy and the position of the first peak of the radial distribution function for copper atoms.

Natural recovery in trichotillomania

Objectives: Trichotillomania is characterized by repetitive pulling out of one’s hair, leading to distress and/or functional impairment. Long considered a chronic condition if left untreated (albeit with fluctuating intensity), there have been intimations that the disorder may be of limited duration in some people. Methods: A sample of 10,169 adults, aged 18–69 years, representative of the general US population, were recruited and screened for current and lifetime trichotillomania. Potential differences in demographic and clinical variables and lifetime comorbidities, between those with natural recovery from trichotillomania, and those with current trichotillomania, were identified using analysis of variance or likelihood-ratio chi-square tests as appropriate. Additional analyses using binary logistic regression were used to control for potential confounding differences between the groups initially identified. Results: In total, 24.9% of the entire sample of people with lifetime trichotillomania reported that they no longer had symptoms of trichotillomania and had never received therapy or medication treatment for it (i.e. they experienced natural recovery). Those who experienced natural recovery did not differ from those with current trichotillomania in terms of demographic or clinical characteristics, except that they were currently older. Natural recovery was associated with significantly lower rates of related comorbidities: obsessive-compulsive disorder, attention-deficit hyperactivity disorder, panic disorder, skin picking disorder and tic disorder. Discussion: These findings from the first epidemiology study examining natural recovery in trichotillomania highlight the importance of screening for and treating such comorbidities in patients with trichotillomania, in order to maximize chance of clinical recovery.

Emotional and Cognitive Aptitudes and Successful Academic Performance: Using the ECCT

Understanding factors that influence academic performances is vital. The aim of this study is to longitudinally test, with three timepoints, the unique contribution of several predictors to academic performance. In a sample of 796 Ecuadorian students, dominance analyses were performed with the R program to test the relative and unique importance of the seven variables under study (verbal aptitude, numerical aptitude, abstract reasoning, emotional regulation scenarios, emotional regulation self-questionnaire, and academic performance measured in timepoint one and two) for academic performance, measured in timepoint three in the entire sample and separately in each of the ten degrees in the academic center. Results show that the strongest predictors are past academic performance, followed by gender, numerical aptitude, scenarios, verbal aptitude, abstract reasoning, and, finally, the emotional regulation self-questionnaire. This study contributes to explaining the complex topic of academic performance. More studies are needed in order to better understand the role played by emotional intelligence, as well as differences between different degrees or areas of study.

Effectiveness and Safety of the Korean Medicine Senior Health Promotion Program Using Herbal Medicine and Acupuncture for Mild Cognitive Impairment: A Retrospective Study of 500 Patients in Seoul, Korea

Background. The management of mild cognitive impairment (MCI) is becoming increasingly important. The Korean Medicine Senior Health Promotion Program (KSHPP) was developed in 2016, and it has been in use to date. This study aimed to assess the effectiveness of KSHPP using herbal medicine and acupuncture for treating MCI and the safety of herbal medicine using liver and renal function tests. Methods. We retrospectively reviewed the medical records of the participants with MCI. We assessed the Korean version of the Montreal Cognitive Assessment (MoCA-K), the Mini-Mental State Examination-Dementia Screening (MMSE-DS), and the Geriatric Depression Scale Short Form-Korea version (GDSSF-K) scores before and after KSHPP to determine its effectiveness. To evaluate its safety, the liver and renal function tests were conducted before and after herbal treatment. Results. We enrolled 1002 participants, and 500 participants satisfied the inclusion criteria. Of 500 patients, 364 (72.8%) were depressed and 136 (27.2%) were not. The mean MoCA-K score significantly increased by 2.77 for the entire sample and 3.22 for the depressed sample (all P < 0.0001 ). The mean MMSE-DS score significantly increased by 2.19 for the entire sample and 2.51 for the depressed sample (all P < 0.0001 ); the mean GDSSF-K score significantly decreased by 1.73 for the entire sample and 2.68 for the depressed sample (all P < 0.0001 ). Conclusions. Our findings suggest that Korean medicine interventions can improve cognitive function and depression symptoms in patients with MCI. In addition, the results of the liver and renal function tests were analyzed as surrogate outcomes to assess the safety of herbal medicine. Based on these results, we expect that Korean medicine interventions can promote the cognitive and mental health of seniors. However, as there were several study limitations, particularly study design, practice effect, and short follow-up, these results must be interpreted with caution. We need a further long-term study with a rigorous design to retain confidence in the effectiveness and safety of KSHPP.

Racial and Ethnic Diversities in Cognitive Health Appraisals: Findings from the HCAP

The aims of the study were: (1) to investigate the relationship between cognitive performance and cognitive health appraisals across non-Hispanic White, non-Hispanic Black, and Hispanic older adults in the United States and (2) to explore within-group variations by examining interactions between cognitive performance and background and health variables. The sample (N = 3,099) included 2,260 non-Hispanic White, 498 non-Hispanic Black, and 341 Hispanic adults aged 65 or older, from the 2016–2017 Harmonized Cognitive Assessment Protocol. Regression models of cognitive health appraisals, indicated by self-rated cognitive health, were examined in the entire sample and in racial and ethnic subgroups to test direct and interactive effects of cognitive performance, indicated by the Mini-Mental State Examination (MMSE). The regression model for the entire sample showed direct effects of cognitive performance and race/ethnicity on cognitive health appraisals, as well as a significant interaction between cognitive performance and being non-Hispanic Black. Cognitive performance and cognitive health appraisals were positively associated in non-Hispanic Whites but not significantly associated in non-Hispanic Blacks. Our subsequent analysis within each racial/ethnic group showed that the effect of cognitive performance in non-Hispanic Blacks and Hispanics became either reversed or nonsignificant when background and health variables were considered. Modification by age or chronic medical conditions in each racial and ethnic group was also observed. Overall, these findings suggest that perceptions and appraisals of cognitive health vary by race and ethnicity and hold implications for how these differences should be considered in research and practice with diverse groups of older adults.

Low-frequency Flux Density Measurements and Pulsars with GHz-peaked Spectra

We have estimated flux densities of several pulsars from radio interferometric observations mainly at 325 MHz using the Giant Metrewave Radio Telescope. The new observations allowed us to update the spectral nature of the observed pulsars, and in six sources we identified relatively high frequency turnovers, which can be classified as new GHz-peaked spectrum (GPS) pulsars. For such objects the turnover in the spectrum is most likely caused by absorption in the immediate vicinity of the pulsar (or in the interstellar medium). We modeled the turnover spectra using the thermal free–free absorption model and the physical parameters obtained from the fits enabled us to identify the environments that could potentially be responsible for the observed absorption, such as pulsar wind nebulae, supernova remnant nebulae or H ii regions. The discovery of 6 new GPS pulsars brings the total number of such objects to 33 and we discuss the properties of the entire sample.

An analysis of the effectiveness of bankruptcy prediction models – an industry approach

Research background: Bankruptcy prediction models are frequently used in research. However, an industry approach is not often carried out. Due to this, this study included trends observable between the number of bankruptcies and its prediction by models. Purpose: The aim of the paper is to verify if changes in the number of actual bankruptcy in individual industries are properly predicted by the models. Also, if analyzed models are providing consistent information according to the risk of bankruptcy between industries. Research methodology: The data were collected from the Orbis database and the Coface reports. The period included in the study is 2014–2019. 5 Polish bankruptcy prediction models were used: these by D. Hadasik, E. Mączyńska and M. Zawadzki, M. Pogodzińska and S. Sojak, D. Wierzba and the Poznan one. Results: The analyzed models do not properly predict changes in the number of bankruptcy in individual industries, however, 3 out of 5 correctly predicted the trend for the entire sample. Analyzed models often provide inconsistent information. Hence, it seems sensible to use more than a few models in any further analyzes. Novelty: In the literature of the subject, there are often carried out analyses focused on the effectiveness of bankruptcy prediction models regarding individual companies. This research is focused on the prediction of changes in the number of companies to be considered as at bankruptcy risk between industries, and also on comparing these models.

The quality of rest and its relationship with physical activity practice during the COVID-19 lockdown in Spain (Calidad del descanso durante el confinamiento por la COVID-19 en España. Su relación con la práctica de actividad física)

The Spanish state of alarm, for the COVID-19 outbreak, resulted in mobility restrictions, changes of habits and sleep disorders. We are investigating whether these disorders can be reduced with the practice of physical activity (PA). A questionnaire was administered to 1,046 people (48.57% men and 51.43% women), with an average age of 40 years (SD: ±13.35). A descriptive quantitative methodology based on a non-purposive sample was used and the data were subjected to non-parametric tests. Regarding rest (quantity of hours of sleep) increased in general, going from 7.13 hours to 7.65 (p=.000), whereas sleep quality worsened, the score decreased from 3.67 to 3.24, p=.000. For the age ranges (18 to 24 years, 25 to 64 and 65 or older), there was significant data (quality and quantity) for the first two ranges (p=.000), and none for the third. The relationship between PA practice and hours/quality of sleep, there were no significant correlations in the entire sample (p=.191, p=.113). The main finding was no significant correlation for any age ranges (sleep quantity & sleep quality), except for the group of 18-24 years. This result contradicts the findings of previous studies. Resumen. El estado de alarma en España, por el brote de COVID-19, se tradujo en restricciones de movilidad, cambios de hábitos y trastornos del sueño. Se investiga si dichos trastornos pueden reducirse con la práctica de actividad física (AF). Se administra cuestionario a 1.046 personas (48,57% hombres y 51,43% mujeres), con una edad media de 40 años (DE: ±13,35). Se emplea metodología cuantitativa de corte descriptivo basado en muestra no intencional y los datos se someten a pruebas no paramétricas. En cuanto al descanso (cantidad de horas de sueño) aumentó en general, pasando de 7,13 horas a 7,65 (p=.000), mientras que la calidad del sueño empeoró, la puntuación disminuyó de 3,67 a 3,24, p=.000. Para los rangos de edad (18 a 24 años, 25 a 64 y 65 o más), hubo datos significativos (calidad y cantidad) para los dos primeros rangos (p=.000), y ninguno para el tercero. La relación entre la práctica de AF y las horas/calidad de sueño, no hubo correlaciones significativas en toda la muestra (p=.191, p=.113). El principal hallazgo fue que no hubo correlación significativa para ningún rango de edad (cantidad y calidad del sueño), excepto para el grupo de 18-24 años. Este resultado contradice conclusiones de estudios anteriores.

Drug Use Control Perception and Strategies in General and Clinical Population in a Spanish City

Background: This article evaluates the perception of drug use control and strategies in Valencia City (Spain) in a general and clinical population, in two independent studies. Material and Methods: 1071 people participated. In Study 1 (n = 924) the entire sample came from the general population (GP), and in Study 2 (n = 147), 68 were drug users being treated in an Addictive Behavior Unit (ABU), and 79 people of the GP. The drug use control perception and strategies in both subgroups were compared. The participants filled in the Drug Use Strategies Scale and a Drug Use Survey. Results: A high level of perception of drug control in the GP was obtained (72.7% in Study 1 and 67.5% in Study 2), and 32.5% in the ABU subgroup. People in the GP and drug users in treatment differ in some control strategies. A predictive profile of the perception of control was obtained for Study 2. Conclusion: The high degree of perception of controlling drug use in the GP, and partially in drug users being treated, and the specific control strategies reported suggests that moderate use and drug control strategies are a great value alternative to bear in mind compared to abstinence.

Analysis of Different Key Behavioral Patterns to Score in Elite Taekwondoists According to the Weight Category and Gender

Traditionally, research in taekwondo has focused on athletes' overall performance considering the entire sample of the tournament or analyzed selected bouts while ignoring behavioral differences of athletes according to their gender and weight category. Thus, the aim of this study was to analyze the behavioral patterns used to score points in the London Olympic Games according to gender and weight category [fin (FW), feather (FTW), light (LW), and heavy (HW)] of the athletes. A total of 24,940 actions were analyzed by using observational methodology, a mixed method methodology where lag sequential and polar coordinate analysis were applied. Different patterns could be seen in the actions performed prior to score between the weight categories for both genders. To score one point, females FW performed dodges, LW used indirect attacks and HW used direct attacks, posterior counterattacks, dodges and blocks. After scoring one-point, female athletes used a variety of actions, defensives like dodges (FW/LW) and blocks (LW), and offensives like simultaneous counterattacks (FW, FTW, LW) and posterior (FTW) as well as direct (FTW, HW) and indirect (FW) attacks. No patterns were found in males when scoring one-point, only LW competitors performed a sequence characterized by the performance of dodges followed by indirect attacks prior scoring while simultaneous counterattacks occurred after score one point. To score two points, similar patterns were found for all weight groups among female competitors. Females performed openings prior to scoring (LW/HW), while anticipatory (FW/FTW) and posterior counterattacks (LW) occurred after scoring, followed by cuts (FW), direct attacks (LW) and openings (HW). In males, FTW and HW used counterattacks prior to scoring (posterior and simultaneous), while FTW and LW also used counterattacks after scoring (anticipatory and simultaneous). Prior to scoring three points different patterns were found according to the weight category, while FW females used cuts and openings, LW used dodges and posterior counterattacks. After scoring three points, FW continued to use cuts, openings and posterior counterattacks while FTW used indirect attacks and HW used simultaneous counterattacks. On the contrary, similar behavior was found in males. FW and LWs used simultaneous counterattacks prior to scoring while they used defensive actions such as openings (FW) and dodges (LW) after scoring. Male FTW used also posterior counterattacks after scoring. Prior to scoring four points females reported different key behaviors. FW used anticipatory counterattacks and LW direct attacks whereas after scoring, FTW used dodges and openings. Similarities were found in males to score four points. LW and HW performed blocks prior scoring, FW and HW performed also direct attacks while FTW performed posterior counterattacks prior score. After scoring, defensives actions were performed such as dodges (LW) or cuts (FW, FTW, HW) and indirect attacks (LW, HW). This is one of the first studies analyzing behavioral patterns in taekwondo according to the weight category and gender of the athletes. The observed relationships identified different behavioral patterns according to the weight category for each gender and demonstrate the necessity to individualize trainings according to the athlete's characteristics (weight and gender). It is suggested that coaches and psychologists train athletes to improve their decision-making according to the successful patterns extracted in this study.