Efficient approximate screening techniques for integrals over London atomic orbitals.

Efficient integral screening techniques are essential for the investigation of extended molecular structures. This work presents a critical assessment of well-established approximate screening techniques and extends them for integrals over London atomic orbitals, which are required in the presence of strong, external magnetic fields. Through the examination of helium clusters in such extreme environments, we demonstrate that seemingly straightforward extensions of field-free screening techniques as proposed in the recent literature can lead to significant errors. To rectify this, we propose two alternative screening techniques that lead to the desired speedups while still maintaining strict error control.

A life span perspective on competencies for a healthy, physically active lifestyle: Findings of a data pooling initiative with over 7000 individuals.

Individuals are recommended to lead active lifestyles throughout the life course. The model of physical activity-related health competence (PAHCO) adopts a competence approach by integrating physical, cognitive, and motivational determinants for health-enhancing PA (movement competence, control competence, self-regulation competence). Drawing on a comprehensive dataset pooling, the goal of the present study was to model the idiosyncratic courses of 10 PAHCO indicators over the life span. We identified studies that empirically operationalized PAHCO, combining data of 7134 individuals (age range: 15-97 years; 61% female) from 18 different populations (prevention and rehabilitation sectors). We applied a stepwise multilevel analysis approach with disjunct sub-samples (n = 48) to examine linear and quadratic associations between age and PAHCO. Indicators of movement competence (i.e., manageability of endurance, strength, and balance demands; task-specific self-efficacy) congruently showed negative associations with age (0.054 ≤  R marg 2 ${R}_{\text{marg}}^{2}$  ≤ 0.211). However, parameters of control competence remained stable across the life span (-0.066 ≤ ß ≤ 0.028). The three indicators of self-regulation competence revealed an inconsistent relationship with age, though uncovering positive associations for self-control (ß = 0.106) and emotional attitude toward PA (ß = 0.088). The associations of some indicators varied significantly across sub-samples. The results suggest differential analyses for associations between PAHCO and age. While the physically determined PAHCO indicators (movement competence) probably decline across the life span, the ability to ensure regularity of PA (self-regulation competence) or align PAs with an individual's health (control competence) appear to remain constant or improve with increasing age. The findings reinforce a de-stigmatizing approach for PA promotion practices with considerable space for aligning activities with health also in the elderly.

Precision prevention in worksite health-A scoping review on research trends and gaps.

OBJECTIVES: To map the current state of precision prevention research in the workplace setting, specifically to study contexts and characteristics, and to analyze the precision prevention approach in the stages of risk assessment/data monitoring, data analytics, and the health promotion interventions implemented. METHODS: Six international databases were searched for studies published between January 2010 and May 2023, using the term "precision prevention" or its synonyms in the context of worksite health promotion. RESULTS: After screening 3,249 articles, 129 studies were reviewed. Around three-quarters of the studies addressed an intervention (95/129, 74%). Only 14% (18/129) of the articles primarily focused on risk assessment and data monitoring, and 12% of the articles (16/129) mainly included data analytics studies. Most of the studies focused on behavioral outcomes (61/160, 38%), followed by psychological (37/160, 23%) and physiological (31/160, 19%) outcomes of health (multiple answers were possible). In terms of study designs, randomized controlled trials were used in more than a third of all studies (39%), followed by cross-sectional studies (18%), while newer designs (e.g., just-in-time-adaptive-interventions) are currently rarely used. The main data analyses of all studies were regression analyses (44% with analyses of variance or linear mixed models), whereas machine learning methods (e.g., Algorithms, Markov Models) were conducted only in 8% of the articles. DISCUSSION: Although there is a growing number of precision prevention studies in the workplace, there are still research gaps in applying new data analysis methods (e.g., machine learning) and implementing innovative study designs. In the future, it is desirable to take a holistic approach to precision prevention in the workplace that encompasses all the stages of precision prevention (risk assessment/data monitoring, data analytics and interventions) and links them together as a cycle.

Promoting physical activity-related health competence to increase leisure-time physical activity and health-related quality of life in German private sector office workers.

BACKGROUND: Office workers (OWs) are at risk of low levels of health-enhancing physical activity (HEPA) and impaired health-related quality of life (HRQOL). Interventions based on physical activity-related health competence (PAHCO) aim to facilitate long-term changes in HEPA and HRQOL. However, these assumptions rely on the changeability and temporal stability of PAHCO and have not been tested empirically. This study therefore aims to test the changeability and temporal stability of PAHCO in OWs within an interventional design and to examine the effect of PAHCO on leisure-time PA and HRQOL. METHODS: Three hundred twenty-eight OWs (34% female, 50.4 ± 6.4 years) completed an in-person, three-week workplace health promotion program (WHPP) focusing on PAHCO and HEPA. The primary outcome of PAHCO as well as the secondary outcomes of leisure-time PA and HRQOL were examined at four measurement points over the course of 18 months in a pre-post design by employing linear mixed model regressions. RESULTS: PAHCO displayed a substantial increase from the baseline to the time point after completion of the WHPP (ß = 0.44, p < 0.001). Furthermore, there was no decrease in PAHCO at the first (p = 0.14) and the second follow-up measurement (p = 0.56) compared with the level at the end of the WHPP. In addition, the PAHCO subscale of PA-specific self-regulation (PASR) had a small to moderate, positive effect on leisure-time PA (ß = 0.18, p < 0.001) and HRQOL (ß = 0.26, p < 0.001). The subscale of control competence for physical training (CCPT) also had a positive small to moderate effect on HRQOL (ß = 0.22, p < 0.001). CONCLUSION: The results substantiate PAHCO's theoretical characteristics of changeability and temporal stability, and underline the theoretically postulated effects on leisure-time PA and HRQOL. These findings highlight the potential of PAHCO for intervention development, which can be assumed to foster long-term improvements in HEPA and HRQOL in OWs. TRIAL REGISTRATION: The study was retrospectively registered in the German Clinical Trials Register, which is an approved Primary Register in the WHO network, at the 14/10/2022 (DRKS00030514).

The Connection between Non-Alcoholic Fatty-Liver Disease, Dietary Behavior, and Food Literacy in German Working Adults.

(1) Background: German working adults are particularly at risk of non-alcoholic fatty-liver disease (NAFLD), which is connected to increased cardiovascular and overall morbidity and mortality. Dietary behavior (DB) and health knowledge are crucial factors in the conceptual NAFLD model, which can directly influence this disease. These two factors largely align with the concept of food literacy (FL), which deals with proficiency in food-related skills and knowledge to promote healthy DB and prevent NAFLD. However, the potential of FL for NAFLD prevention remains unknown, because FL has not been tested in connection with DB and NAFLD. Therefore, the current study examined the direct and indirect connections between FL, DB, and NAFLD in a mediation model. (2) Methods: A total of 372 working adults (38% female) participated in a cross-sectional study by completing self-report questionnaires on FL and DB. In addition, an independent physician assessed the fatty-liver index (FLI) as an indicator of NAFLD in an occupational health checkup. (3) Results: The mediation model revealed that FL had a direct moderate connection with DB (ß = 0.25, p < 0.01), but no direct connection with the FLI (ß = -0.05, p = 0.36). However, DB showed a small to moderate connection with the FLI (ß = -0.14, p = 0.01), which could indicate the indirect-only mediation of the relationship between FL and NAFLD via DB. (4) Conclusion: These results confirm the value of DB for the prevention of NAFLD. In addition, FL might be a vital component for improving DB and thereby function as a resource in the prevention of NAFLD. However, future longitudinal research is needed to substantiate the value of FL with respect to NAFLD.

Determinants of Sleep Quality: A Cross-Sectional Study in University Students.

When entering the university setting, poor sleep quality is reportedly prevalent among students and has been linked to a range of adverse health outcomes, including reduced academic performance. Moreover, determinants of sleep quality are not yet fully understood. This study was designed to (1) assess the prevalence of poor sleep quality and (2) identify determinants of sleep quality in German university students. In total, 1,684 undergraduate and graduate students (50.6% female, mean age 22.87 ± 3.15 years) from multiple academic disciplines completed a cross-sectional online survey assessing socio-demographic, health, and study-related indicators and sleep quality using the Pittsburgh Sleep Quality Index (PSQI). In our sample, 820 (48.7%) met the PSQI cut-off score (>5) for poor sleep quality. Multiple regression analysis showed that older age, being a business student, lower subjective social status, poorer self-rated health, stress, exhaustion, and poor academic performance significantly predicted poor sleep quality. Our findings document a high prevalence of poor sleep quality among university students and suggest that business students, especially, might be exposed to a greater risk for poor sleep quality. Furthermore, the results of this study are valuable for academic staff to develop tailored interventions to promote healthy sleep-in university students.

Food Literacy and Dietary Intake in German Office Workers: A Longitudinal Intervention Study.

Widespread patterns of poor dietary behavior are a key factor causing the increasing prevalence of chronic diseases around the world. Research has provided initial insights into the potential of food literacy (FL) to empower individuals to improve their dietary behavior. However, studies on FL interventions in working adults are scarce. The intervention delivered in this study was a comprehensive 3-week full time education-based workplace health promotion program (WHPP) that provided the participants with in-depth knowledge and skills regarding nutrition and health. We aimed to investigate the short- and long-term effects of the WHPP on FL and dietary intake (DI) and to examine the association between FL and DI in a sample of 144 German office workers (30.0% female). Using two random intercept mixed linear regression models, we found significant strong improvements for both FL (ß = 0.52, p < 0.0001) and DI (ß = 0.63, p < 0.0001) after the WHPP when compared to baseline. Significant long-term improvements at 18 months were strong for FL (ß = 0.55, p < 0.0001) and weak for DI (ß = 0.10, p < 0.0001). FL showed a significant moderate effect on DI across all measurement time points (ß = 0.24, p < 0.0001). We conclude that well-designed WHPPs can induce long-term improvements in FL and DI, and that FL can be viewed as an asset to further expand food-related knowledge and skills and to enhance dietary behavior. Our study fills a gap of long-term findings regarding the role of FL in WHPPs and supports the idea of implementing FL in the development of comprehensive WHPPs to improve DI.

Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields.

In large-scale quantum-chemical calculations, the electron-repulsion integral (ERI) tensor rapidly becomes the bottleneck in terms of memory and disk space. When an external finite magnetic field is employed, this problem becomes even more pronounced because of the reduced permutational symmetry and the need to work with complex integrals and wave function parameters. One way to alleviate the problem is to employ a Cholesky decomposition (CD) to the complex ERIs over gauge-including atomic orbitals. The CD scheme establishes favorable compression rates by selectively discarding linearly dependent product densities from the chosen basis set while maintaining a rigorous and robust error control. This error control constitutes the main advantage over conceptually similar methods such as density fitting, which relies on employing pre-defined auxiliary basis sets. We implemented the use of the CD in the framework of finite-field (ff) Hartree-Fock and ff second-order Møller-Plesset perturbation theory (MP2). Our work demonstrates that the CD compression rates are particularly beneficial in calculations in the presence of a finite magnetic field. The ff-CD-MP2 scheme enables the correlated treatment of systems with more than 2000 basis functions in strong magnetic fields within a reasonable time span.

Health-related quality of life, motivational regulation and Basic Psychological Need Satisfaction in Education Outside the Classroom: an explorative longitudinal pilot study.

BACKGROUND: Given a suboptimal state of mental health among children, an urgent need exists to seek approaches related to health promotion in this population's settings, such as in schools. Increased health-related quality of life (HRQoL) and improved school motivation could be crucial for children's mental health. Based on self-determination theory, paths can be identified that could lead to such improvements by strengthening the basic psychological needs (BPN). This study aimed to examine the impact on and the relationships among HRQoL, school motivation and BPN within the promising concept of education outside the classroom (EOtC). METHODS: In this exploratory study, we employed a between-subjects cohort study design with no blinding or randomisation. We surveyed fifth graders (mean = 10.1 years) attending EOtC (experimental group [EG], n = 25) and normal indoor lessons (control group, [CG], n = 41) at the beginning (T1) and end (T2) of a semester. We used the translations of validated questionnaires and established linear mixed-effects models to evaluate whether the students in EOtC show higher scores of HRQoL and school motivation and, whether the satisfaction of BPN of autonomy (PAut), competence (PCom), social relatedness with classmates (PSRC) and teachers (PSRT) show associations with these outcomes. RESULTS: Regarding intrinsic and identified motivational regulation, results showed significant increases over time in the overall sample and significant higher scores in the EG than in the CG. For HRQoL, no group differences were found, but a significant decrease over time in the EG. Regarding possible associations between the outcomes and BPN, such could only be found between HRQoL and PSRC, but not for the other BPN and not for motivational regulation and BPN. CONCLUSIONS: Without having been able to explain this on the basis of increased BPN values, our results show that EOtC can support improvements in specific regulation types of school motivation. This could contribute to an improvement in the mental health situation in children, as school represents a major stressor for them. Future steps in terms of researching HRQoL in this setting are discussed, as this pilot study does preliminary work for necessary examinations, e.g. in structural equation approaches.

The Role of Physical Activity-Related Health Competence and Leisure-Time Physical Activity for Physical Health and Metabolic Syndrome: A Structural Equation Modeling Approach for German Office Workers.

Office workers (OWs) are prone to insufficient physical activity (PA), which increases their risk of metabolic syndrome (MetS) and impaired physical health. The Physical Activity-related Health Competence (PAHCO) model holds the potential to facilitate a healthy physically active lifestyle. Therefore, in this study, we investigate the interplay between PAHCO, leisure-time PA, physical health, and MetS in OWs in Germany. In a cross-sectional study, OWs (N = 316, 25% female) completed self-report questionnaires along with an occupational health checkup to examine their Metabolic Syndrome Severity Score (MetSSS) values. Structural equation modeling indicated a strong positive association between PAHCO and leisure-time PA and a small positive association with physical health. PAHCO showed a considerable negative association with the MetSSS. Leisure-time PA was a positive mediator for the PAHCO-physical health association but was not a significant mediator for the association between PAHCO and the MetSSS. These findings underscore the importance of PAHCO in the context of leisure-time PA, physical health, and MetS in OWs. Furthermore, our findings highlight the health-enhancing value of the qualitative aspects of PA, such as motivational and volitional components in PA participation, with respect to physical health and MetS.

Knowing Students' Characteristics: Opportunities to Adapt Physical Education Teaching.

Physical Education (PE) aims to convey the joy of exercise and by this educate students to lifelong physical activeness. Student motivation in PE decreases during the school career. This study therefore comprehensively analyzes student characteristics determining motivation in PE: General Personality Traits, Physical Self-Concept, Achievement Motive, Motives to be physically active, and Sports Interest. This contribution aims to describe students' prerequisites in the PE context by using an aggregated assessment of the abovementioned general plus sport specific characteristics and to detect gender, class, and school type differences. In total, 1,740 German secondary school students (58.1% female, M = 14.39 years) participate in a cross-sectional questionnaire survey. Descriptive analyses and between subjects MANOVAs followed by univariate ANOVAs with pairwise multiple comparison tests are applied. Gender explains the largest proportion of variance across all characteristics. Regarding individual dimensions, genders differed on 12, grades on two and school types on 11 out of 19 dimensions. PE teachers must adapt teaching to different gender dispositions. In general, group differences ascribe special meaning to student perception and teaching behavior. Findings are discussed in terms of their contribution to the research area and their implementation in teaching practice as well as in PE teacher education or professional training, e.g., aligned teaching methods, arranged learning atmospheres, or adjusted content design of PE lessons.

What makes a physical education teacher? Personal characteristics for physical education development.

BACKGROUND: The physical education (PE) teacher is a decisive factor for PE development and teaching. Reflecting on and making the best possible use of the PE teachers' personal resources positively influence teacher effectiveness and student achievement. This requires a comprehensive analysis of PE teachers' personal characteristics. AIMS: Consequently, this study aimed to describe PE teachers by using an aggregated examination of PE teachers' synergistic personal characteristics and analysing gender, age, and school type differences. SAMPLE: 1,163 German PE teachers (61.9% female; M = 43.16 ± 10.8 years) from six different school types participated in the study. METHODS: Participants completed self-report questionnaires assessing PE teachers' General Personality Traits, General Interests, and Motivational Characteristics (Teacher Self-Efficacy, Enthusiasm, and Interests). Descriptive analyses, between subjects MANOVAs, and univariate ANOVAs with pairwise multiple comparison tests were applied. RESULTS: Multivariate gender differences occurred for General Personality Traits (η2 = .04), General Interests (η2 = .07), and Motivational Characteristics (η2 = .03); age differences for General Personality Traits (η2 = .03); school type differences for General Personality Traits (η2 = .05); and Motivational Characteristics (η2 = .11). Considering individual dimensions, gender revealed most univariate differences, especially in General Personality Traits and General Interests. School types revealed most univariate differences in Motivational Characteristics. CONCLUSION: The educational personnel can (1) make use of the PE teachers' general stable factors by aligning teaching accordingly, for example considering teachers' gender and (2) specifically foster PE teacher personal development regarding Motivational Characteristics by, for example adapting teacher education or professional training to the particular school type.

How well do software assistants for minimally invasive partial nephrectomy meet surgeon information needs? A cognitive task analysis and literature review study.

INTRODUCTION: Intraoperative software assistance is gaining increasing importance in laparoscopic and robot-assisted surgery. Within the user-centred development process of such systems, the first question to be asked is: What information does the surgeon need and when does he or she need it? In this article, we present an approach to investigate these surgeon information needs for minimally invasive partial nephrectomy and compare these needs to the relevant surgical computer assistance literature. MATERIALS AND METHODS: First, we conducted a literature-based hierarchical task analysis of the surgical procedure. This task analysis was taken as a basis for a qualitative in-depth interview study with nine experienced surgical urologists. The study employed a cognitive task analysis method to elicit surgeons' information needs during minimally invasive partial nephrectomy. Finally, a systematic literature search was conducted to review proposed software assistance solutions for minimally invasive partial nephrectomy. The review focused on what information the solutions present to the surgeon and what phase of the surgery they aim to support. RESULTS: The task analysis yielded a workflow description for minimally invasive partial nephrectomy. During the subsequent interview study, we identified three challenging phases of the procedure, which may particularly benefit from software assistance. These phases are I. Hilar and vascular management, II. Tumour excision, and III. Repair of the renal defects. Between these phases, 25 individual challenges were found which define the surgeon information needs. The literature review identified 34 relevant publications, all of which aim to support the surgeon in hilar and vascular management (phase I) or tumour excision (phase II). CONCLUSION: The work presented in this article identified unmet surgeon information needs in minimally invasive partial nephrectomy. Namely, our results suggest that future solutions should address the repair of renal defects (phase III) or put more focus on the renal collecting system as a critical anatomical structure.

Initial Assessment of the Efficacy of Irreversible Electroporation in the Focal Treatment of Localized Renal Cell Carcinoma With Delayed-interval Kidney Tumor Resection (Irreversible Electroporation of Kidney Tumors Before Partial Nephrectomy [IRENE] Trial-An Ablate-and-Resect Pilot Study).

OBJECTIVE: To assess the efficacy of irreversible electroporation (IRE) ablation of pT1a renal cell carcinoma (RCC) in the first prospective, monocentric phase 2a pilot ablate-and-resect study (Irreversible Electroporation of Kidney Tumors Before Partial Nephrectomy [IRENE] trial). It has been postulated that focal IRE can bring about complete ablation of soft-tissue tumors with protection of healthy peritumoral tissue and anatomic structures. PATIENTS AND METHODS: The first 7 study patients with biopsy-proven pT1a RCC (15-39 mm) underwent IRE. Percutaneous computed tomography-guided IRE was performed with electrocardiographic triggering under general anesthesia and deep muscle paralysis with 3-6 monopolar electrodes positioned within the renal tumor. Twenty-eight days later, the tumor region was completely resected to confirm tumor destruction pathologically. Individual results for these patients are displayed, described, and discussed. RESULTS: Technical feasibility was attained in all patients, but electrode placement and ablation were complex, with a mean overall procedure time of 129 minutes. There were no major complications. Partial kidney resection was performed in 5 patients, and radical nephrectomy was performed in 2 patients because of central tumor location and ablation areas. Resections revealed by tumor, node, and metastasis classification of the International Union for Cancer Control 2017 no residual tumor as complete ablation in 4 cases (ypT0V0N0Pn0R0) and microscopic residual tumor cells as incomplete ablation in the other 3 cases (ypT1aV0N0Pn0R1). CONCLUSION: Renal percutaneous IRE appears to be a safe treatment for pT1a RCC but requires substantial procedural effort. Resection specimens of the ablation zone revealed a high rate of microscopic incomplete ablation 4 weeks after IRE. According to these initial study results, curative, kidney-sparing ablation of T1a RCC appears possible but needs technical improvement to ensure complete ablation.

[Thermochemotherapy with Mitomycin C: an update on alternative treatment strategies in non-muscleinvasive bladder cancer]. / Thermochemotherapie mit Mitomycin C: Update zur Therapiealternative beim nicht-muskelinvasiven Harnblasenkarzinom.

Bladder cancer is the second most common urological malignant disease. There are various treatment strategies which, depending on tumor stage and grade, can minimize recurrence and lower progression rate. Alternative treatment modalities of instillation therapy after failure with first line Mitomycin C or BCG do exist and have become a point of interest, especially in times of shortage of agents such as BCG.This article aims to give an overview of the current existing thermotherapeutic treatment options (electroinductive and electroconductive). The article starts with the first publication presenting thermochemotherapy with Mitomycin C using the Synergo ® device and highlights the first randomized controlled study comparing Mitomycin C (Synergo ® ) with conventional BCG therapy. The article also presents data about first conductive Mitomycin C therapy using the new Combat ® and the Unithermia ® device.Finally, it discusses in which cases thermotherapy with Mitomycin C can be applied safely based upon the current available data.

Angiography in the isolated perfused kidney: radiological evaluation of vascular protection in tissue ablation by nonthermal irreversible electroporation.

PURPOSE: The nonthermal irreversible electroporation (NTIRE) is a novel nonthermal tissue ablation technique by local application of high-voltage current within microseconds leading to a delayed apoptosis. The purpose of this experimental study was the first angiographic evaluation of the acute damage of renal vascular structure in NTIRE. METHODS: Results of conventional dynamic digital substraction angiography (DSA) and visualization of the terminal vascular bed of renal parenchyma by high-resolution X-ray in mammography technique were evaluated before, during, and after NTIRE of three isolated perfused porcine ex vivo kidneys. RESULTS: In the dedicated investigation, no acute vascular destruction of the renal parenchyma and no dysfunction of the kidney perfusion model were observed during or after NTIRE. Conspicuous were concentric wave-like fluctuations of the DSA contrast agent simultaneous to the NTIRE pulses resulting from NTIRE pulse shock wave. CONCLUSION: The NTIRE offers an ablation method with no acute collateral vascular damage in angiographic evaluation.

Irreversible electroporation of renal cell carcinoma: a first-in-man phase I clinical study.

PURPOSE: Irreversible electroporation (IRE) is a newly developed nonthermal tissue-ablation technique in which high-voltage electrical pulses of microsecond duration are applied to induce irreversible permeabilisation of the cell membrane, presumably through nanoscale defects in the lipid bilayer, leading to apoptosis. The purpose of this study was to assess the feasibility and safety of ablating renal cell carcinoma (RCC) tissue by IRE. METHODS: Six patients scheduled for curative resection of RCC were included. IRE was performed during anaesthesia immediately before the resection with electrographic synchronisation. Central haemodynamics were recorded before and 5 min after electroporation. Five-channel electrocardiography (ECG) was used for detailed analysis of ST waveforms. Blood sampling and 12-lead ECG were performed before, during, and at scheduled intervals after the intervention. RESULTS: Analysis of ST waveforms and axis deviations showed no relevant changes during the entire study period. No changes in central haemodynamics were seen 5 min after IRE. Similarly, haematological, serum biochemical, and ECG variables showed no relevant differences during the investigation period. No changes in cardiac function after IRE therapy were found. One case of supraventricular extrasystole was encountered. Initial histopathologic examination showed no immediate adverse effects of IRE (observation of delayed effects will require a different study design). CONCLUSION: IRE seems to offer a feasible and safe technique by which to treat patients with kidney tumours and could offer some potential advantages over current thermal ablative techniques.