| 1. |
- Rolles, D., et al.
(författare)
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Femtosecond x-ray photoelectron diffraction on gas-phase dibromobenzene molecules
- 2014
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Ingår i: Journal of Physics B: Atomic, Molecular and Optical Physics. - : IOP Publishing. - 0953-4075 .- 1361-6455. ; 47:12
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Tidskriftsartikel (refereegranskat)abstract
- We present time-resolved femtosecond photoelectron momentum images and angular distributions of dissociating, laser-aligned 1,4-dibromobenzene (C6H4Br2) molecules measured in a near-infrared pump, soft-x-ray probe experiment performed at an x-ray free-electron laser. The observed alignment dependence of the bromine 2p photoelectron angular distributions is compared to density functional theory calculations and interpreted in terms of photoelectron diffraction. While no clear time-dependent effects are observed in the angular distribution of the Br(2p) photoelectrons, other, low-energy electrons show a pronounced dependence on the time delay between the near-infrared laser and the x-ray pulse.
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| 2. |
- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
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Tidskriftsartikel (refereegranskat)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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| 3. |
- Stern, S., et al.
(författare)
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Toward atomic resolution diffractive imaging of isolated molecules with X-ray free-electron lasers
- 2014
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Ingår i: Faraday Discussions. - : Royal Society of Chemistry (RSC). - 1364-5498. ; 171, s. 393-418
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Tidskriftsartikel (refereegranskat)abstract
- We give a detailed account of the theoretical analysis and the experimental results of an X-ray-diffraction experiment on quantum-state selected and strongly laser-aligned gasphase ensembles of the prototypical large asymmetric rotor molecule 2,5-diiodobenzonitrile, performed at the Linac Coherent Light Source [Phys. Rev. Lett. 112, 083002 (2014)]. This experiment is the first step toward coherent diffractive imaging of structures and structural dynamics of isolated molecules at atomic resolution, i.e., picometers and femtoseconds, using X-ray free-electron lasers.
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| 4. |
- Berggård, Tord, et al.
(författare)
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Alpha1-microglobulin is found both in blood and in most tissues
- 1998
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Ingår i: The journal of histochemistry and cytochemistry : official journal of the Histochemistry Society. - : SAGE Publications. - 0022-1554. ; 46:8, s. 94-887
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Tidskriftsartikel (refereegranskat)abstract
- In this study we demonstrate that, in addition to blood, alpha1-microglobulin (alpha1m) is present in most tissues, including liver, heart, eye, kidney, lung, pancreas, and skeletal muscle. Western blotting of perfused and homogenized rat tissue supernatants revealed alpha1m in its free, monomeric form and in high molecular weight forms, corresponding to the complexes fibronectin-alpha1m and alpha1-inhibitor-3-alpha1m, which have previously been identified in plasma. The liver also contained a series of alpha1m isoforms with apparent molecular masses between 40 and 50 kD. These bands did not react with anti-inter-alpha-inhibitor antibodies, indicating that they do not represent the alpha1m-bikunin precursor protein. Similarly, the heart contained a 45-kD alpha1m band and the kidney a 50-kD alpha1m band. None of these alpha1m isoforms was present in plasma. Immunohistochemical analysis of human tissue demonstrated granular intracellular labeling of alpha1m in hepatocytes and in the proximal epithelial cells of the kidney. In addition, alpha1m immunoreactivity was detected in the interstitial connective tissue of heart and lung and in the adventitia of blood vessels as well as on cell surfaces of cardiocytes. alpha1m mRNA was found in the liver and pancreas by polymerase chain reaction, suggesting that the protein found in other tissues is transported via the bloodstream from the production sites in liver and pancreas. The results of this study indicate that in addition to its role in plasma, alpha1m may have important functions in the interstitium of several tissues. (J Histochem Cytochem 46:887-893, 1998)
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| 5. |
- Kuepper, Jochen, et al.
(författare)
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X-Ray Diffraction from Isolated and Strongly Aligned Gas-Phase Molecules with a Free-Electron Laser
- 2014
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 112:8, s. 083002-
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Tidskriftsartikel (refereegranskat)abstract
- We report experimental results on x-ray diffraction of quantum-state-selected and strongly aligned ensembles of the prototypical asymmetric rotor molecule 2,5-diiodobenzonitrile using the Linac Coherent Light Source. The experiments demonstrate first steps toward a new approach to diffractive imaging of distinct structures of individual, isolated gas-phase molecules. We confirm several key ingredients of single molecule diffraction experiments: the abilities to detect and count individual scattered x-ray photons in single shot diffraction data, to deliver state-selected, e.g., structural-isomer-selected, ensembles of molecules to the x-ray interaction volume, and to strongly align the scattering molecules. Our approach, using ultrashort x-ray pulses, is suitable to study ultrafast dynamics of isolated molecules.
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| 6. |
- Falkenberg, Cecilia, et al.
(författare)
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alpha 1-Microglobulin destroys the proteinase inhibitory activity of alpha 1-inhibitor-3 by complex formation
- 1995
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Ingår i: Journal of Biological Chemistry. - 1083-351X. ; 270:9, s. 4478-4483
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Tidskriftsartikel (refereegranskat)abstract
- The immunoregulatory plasma protein alpha 1-microglobulin (alpha 1-m) and the proteinase inhibitor alpha 1-inhibitor-3 (alpha 1I3) form a complex in rat plasma. In the present work, it was demonstrated that the alpha 1I3.alpha 1-m complex has no inhibitory activity, the bait region was not cleaved by low amounts of proteinases, and it was unable to covalently incorporate proteinases. The results also indicated that the thiolester bond of the alpha 1I3.alpha 1-m complex was broken. The alpha 1I3.alpha 1-m complex was cleared from the circulation much faster than native alpha 1I3, with a half-life of approximately 7 min. Structurally, however, the alpha 1I3.alpha 1-m complex was similar to native alpha 1I3 rather than alpha 1I3 cleaved by proteinases. It is speculated that the role of alpha 1-m is to destroy the function of alpha 1I3 by blocking the bait region and breaking the thiolester and causing its physical elimination by rapid clearing from the blood circulation. It is also possible that the formation of complexes between alpha 1-m and alpha 1I3 may serve as a mean to regulate the function of alpha 1-m since its complex with alpha 1I3 is taken up rapidly by cellular receptors for alpha-macroglobulins.
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| 7. |
- Helferich, Marvin, et al.
(författare)
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Direct and mediated impacts of social norms on pro-environmental behavior
- 2023
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Ingår i: Global Environmental Change-Human and Policy Dimensions. - 0959-3780. ; 80
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Tidskriftsartikel (refereegranskat)abstract
- The social norm-based intervention is a frequently used tool for encouraging pro-environmental behavior. In designing effective interventions, however, both practitioners and researchers need more knowledge about the relationships between different norm constructs and pro-environmental behavior. In this study, we meta-analyze the predictive strength of injunctive, descriptive, and personal norms using meta-analytical structural equation modeling (MASEM). Data are extracted from 572 studies reported in 534 articles across 56 countries with a total sample size of N = 312,127. We find that internalized (i.e., personal) norms are consistently the strongest predictor of pro-environmental behavior and that personal norms mediate most of the impacts of injunctive and descriptive norms. Both injunctive and descriptive norms predict pro-environmental behavior, uniquely and with similar strengths. We find no significant moderations of collectivism or behavioral cost on the predictive strength of social norms on pro-environmental behavior.
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| 8. |
- Karring, Henrik, et al.
(författare)
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The human cornea proteome: bioinformatic analyses indicate import of plasma proteins into the cornea
- 2006
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Ingår i: Molecular Vision. - 1090-0535. ; 12, s. 451-460
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Forskningsöversikt (refereegranskat)abstract
- Increased biochemical knowledge of normal and diseased corneas is essential for the understanding of corneal homeostasis and pathophysiology. In a recent study, we characterized the proteome of the normal human cornea and identified 141 distinct proteins. This dataset represents the most comprehensive protein study of the cornea to date and provides a useful reference for further studies of normal and diseased human corneas. The list of identified proteins is available at the Cornea Protein Database. In the present paper, we review the utilized procedures for extraction and fractionation of corneal proteins and discuss the potential roles of the identified proteins in relation to homeostasis, diseases, and wound-healing of the cornea. In addition, we compare the list of identified proteins with high quality gene expression libraries (cDNA libraries) and Serial Analysis of Gene Expression (SAGE) data. Of the 141 proteins, 86 (61%) were recognized in cDNA libraries from the corneas of dogs and rabbits, or humans with keratoconus, and 98 (69.5%) were recognized in SAGE data of mouse and human corneas. However, the percentages of identified genes in each of the protein functional groups differed markedly. Thus, exceptionally few of the traditional blood/plasma proteins and immune defense proteins that were identified in the human cornea were recognized in the gene expression libraries of the cornea. This observation strongly indicates that these abundant corneal proteins are not expressed in the cornea but originate from the surrounding pericorneal tissue.
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| 9. |
- Lindwall, Magnus, 1975, et al.
(författare)
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Method Effects: The Problem With Negatively Versus Positively Keyed Items
- 2012
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Ingår i: Journal of Personality Assessment. - 0022-3891. ; 94:2, s. 196-204
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Tidskriftsartikel (refereegranskat)abstract
- Using confirmatory factor analyses, we examined method effects on Rosenberg's Self-Esteem Scale (RSES; Rosenberg, 1965) in a sample of older European adults. Nine hundred forty nine community-dwelling adults 60 years of age or older from 5 European countries completed the RSES as well as measures of depression and life satisfaction. The 2 models that had an acceptable fit with the data included method effects. The method effects were associated with both positively and negatively worded items. Method effects models were invariant across gender and age, but not across countries. Both depression and life satisfaction predicted method effects. Individuals with higher depression scores and lower life satisfaction scores were more likely to endorse negatively phrased items.
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| 10. |
- Mongstad, Trygve, et al.
(författare)
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MgyNi1-y(H-x) thin films deposited by magnetron co-sputtering
- 2012
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Ingår i: Journal of Alloys and Compounds. - : Elsevier BV. - 0925-8388 .- 1873-4669. ; 527, s. 76-83
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Tidskriftsartikel (refereegranskat)abstract
- In this work we have synthesized thin films of MgyNi1-y(H-x) metal and metal hydride with y between 0 and 1. The films are deposited by magnetron co-sputtering of metallic targets of Mg and Ni. Metallic MgyNi1-y films were deposited with pure Ar plasma while MgyNi1-yHx hydride films were deposited reactively with 30% H-2 in the Ar plasma. The depositions were done with a fixed substrate carrier, producing films with a spatial gradient in the Mg and Ni composition. The combinatorial method of co-sputtering gives an insight into the phase diagram of MgyNi1-y and MgyNi1-yHx, and allows us to investigate structural, optical and electrical properties of the resulting alloys. Our results show that reactive sputtering gives direct deposition of metal hydride films, with high purity in the case of Mg similar to 2NiH similar to 4. We have observed limited oxidation after several months of exposure to ambient conditions. MgyNi1-y and MgyNi1-yHx films might be applied for optical control in smart windows, optical sensors and as a semiconducting material for photovoltaic solar cells.
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| 11. |
- Ntoumanis, N., et al.
(författare)
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Self-Compassion and Need Frustration Moderate the Effects of Upward Appearance Comparisons on Body Image Discrepancies
- 2020
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Ingår i: Journal of Psychology. - : Informa UK Limited. - 0022-3980 .- 1940-1019.
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Tidskriftsartikel (refereegranskat)abstract
- Drawing from diverse theoretical frameworks, we examined predictors of discrepancy between current and ideal body image in a sample of 396 Greek adolescents. The participants completed assessments of the frequency of comparing oneself with someone of perceived better appearance, appearance evaluations, frustration of basic psychological needs, and appearance self-compassion. We found that upward appearance comparisons negatively predicted appearance evaluation, which in turn was a negative predictor of body image discrepancy. Moderated mediation analyses showed that appearance self-compassion buffered, whereas psychological need frustration augmented the negative effects of upward comparisons on appearance evaluation. Our findings contribute to the growing literature on body image discrepancies in adolescence by examining moderating factors that amplify or buffer such discrepancies, hence identifying viable intervention pathways.
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| 12. |
- Park, Saengryeol, et al.
(författare)
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Profiles of Physical Function, Physical Activity, and Sedentary Behavior and their Associations with Mental Health in Residents of Assisted Living Facilities
- 2017
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Ingår i: Applied Psychology. - : Wiley. - 1758-0846 .- 1758-0854. ; 9:1, s. 60-80
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Tidskriftsartikel (refereegranskat)abstract
- Background: The current study used latent profile analyses to identify classes of older participants based on physical health, physical function, light physical activity, moderate-to-vigorous physical activity, and sedentary behavior, and then examined differences in mental health between these classes.Methods: Eighty-five residents (M = 77.5 years old, SD = 8.2) from assisted living facilities participated. Light physical activity, moderate-to-vigorous physical activity, and sedentary behavior were assessed by accelerometers, physical function was measured using different tasks (mobility, grip strength, and spirometry), and body mass index was calculated. Mental and physical health (i.e. anxiety, depression, fatigue, vitality, and subjective mental and physical health) were assessed by questionnaires.Results: Latent profile analyses revealed three classes: “Class 1: Low physical function and physical activity with a highly sedentary lifestyle” (27.1%), “Class 2: Moderate physical function and physical activity with a moderate sedentary lifestyle” (41.2%), “Class 3: High physical function and physical activity with an active lifestyle” (31.8%). The results revealed that the latter class reported better mental health than the other two classes.Conclusions: This study suggests that health promotion for older adults might benefit from identifying profiles of movement-related behaviors when examining the links between physical activity and mental health. Future study should test the intervention potential of this profiling approach.
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| 13. |
- Thogersen, Jan, et al.
(författare)
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Hydration Dynamics of Aqueous Nitrate
- 2013
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 117:12, s. 3376-3388
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Tidskriftsartikel (refereegranskat)abstract
- Aqueous nitrate, NO3-(aq), was studied by 2D-IR, UV-IR, and UV-UV time-resolved spectroscopies in combination with molecular dynamics (MD) simulations with the purpose of determining the hydration dynamics around the anion. In water, the D-3h symmetry of NO3- is broken, and the degeneracy of the asymmetric-stretch modes is lifted. This provides a very sensitive probe of the ion-water interactions. The 2D-IR measurements reveal excitation exchange between the two nondegenerate asymmetric-stretch vibrations on a 300-fs time scale concomitant with fast anisotropy decay of the diagonal-peak signals. The MD simulations show that this is caused by jumps of the transition dipole orientations related to fluctuations of the hydrogen bonds connecting the nitrate ion to the nearest water molecules. Reorientation of the ion, which is associated with the hydrogen-bond breaking, was monitored by time-resolved UV-IR and UV-UV spectroscopy, revealing a 2-ps time constant. These time scales are very similar to those reported for isotope-labeled water, suggesting that NO3-(aq) has a labile hydration shell.
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| 14. |
- Thogersen, L., et al.
(författare)
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The trust-region self-consistent field method : Towards a black-box optimization in Hartree-Fock and Kohn-Sham theories
- 2004
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 121:1, s. 16-27
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Tidskriftsartikel (refereegranskat)abstract
- The trust-region self-consistent field (TRSCF) method is presented for optimizing the total energy E-SCF of Hartree-Fock theory and Kohn-Sham density-functional theory. In the TRSCF method, both the Fock/Kohn-Sham matrix diagonalization step to obtain a new density matrix and the step to determine the optimal density matrix in the subspace of the density matrices of the preceding diagonalization steps have been improved. The improvements follow from the recognition that local models to E-SCF may be introduced by carrying out a Taylor expansion of the energy about the current density matrix. At the point of expansion, the local models have the same gradient as E-SCF but only an approximate Hessian. The local models are therefore valid only in a restricted region-the trust region-and steps can only be taken with confidence within this region. By restricting the steps of the TRSCF model to be inside the trust region, a monotonic and significant reduction of the total energy is ensured in each iteration of the TRSCF method. Examples are given where the TRSCF method converges monotonically and smoothly, but where the standard DIIS method diverges.
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| 15. |
- Thogersen, L., et al.
(författare)
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The trust-region self-consistent field method in Kohn-Sham density-functional theory
- 2005
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 123:7
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Tidskriftsartikel (refereegranskat)abstract
- The trust-region self-consistent field (TRSCF) method is extended to the optimization of the Kohn-Sham energy. In the TRSCF method, both the Roothaan-Hall step and the density-subspace minimization step are replaced by trust-region optimizations of local approximations to the Kohn-Sham energy, leading to a controlled, monotonic convergence towards the optimized energy. Previously the TRSCF method has been developed for optimization of the Hartree-Fock energy, which is a simple quadratic function in the density matrix. However, since the Kohn-Sham energy is a nonquadratic function of the density matrix, the local energy functions must be generalized for use with the Kohn-Sham model. Such a generalization, which contains the Hartree-Fock model as a special case, is presented here. For comparison, a rederivation of the popular direct inversion in the iterative subspace (DIIS) algorithm is performed, demonstrating that the DIIS method may be viewed as a quasi-Newton method, explaining its fast local convergence. In the global region the convergence behavior of DIIS is less predictable. The related energy DIIS technique is also discussed and shown to be inappropriate for the optimization of the Kohn-Sham energy.
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| 16. |
- Thogersen-Ntoumani, C, et al.
(författare)
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Health and well-being profiles of older European adults
- 2011
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Ingår i: EUROPEAN JOURNAL OF AGEING. - : Springer Science and Business Media LLC. - 1613-9372 .- 1613-9380. ; 8:2, s. 75-85
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Tidskriftsartikel (refereegranskat)abstract
- The purpose of the present study was to identify health and well-being typologies among a sample of older European adults. Further, we examined various demographic, social, and health behaviour characteristics that were used to discriminate between such groups. The participants were 1,381 community-dwelling adults aged 65 years and above (M age = 73.65; SD = 7.77) from six European Union (EU) countries who completed self-reported questionnaires. Hierarchical cluster analysis was initially conducted followed by a k means analysis to confirm cluster membership. Four clusters were identified and validated: ‘good health and moderate functioning’ (38.40%), ‘moderate health and functioning’ (30.84%), ‘obese and depressed’ (20.24%) and ‘low health and functioning’ (10.51%). The groups could be discriminated based on age, gender, nationality, years of education, social isolation and health behaviours (alcohol consumption and walking behaviour). The results of the study demonstrate heterogeneity with regard to the relationships between the variables examined. The information can be used in targeting older Europeans for health promotion interventions.
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| 17. |
- Thogersen-Ntoumani, C., et al.
(författare)
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Presenteeism, stress resilience, and physical activity in older manual workers: a person-centred analysis
- 2017
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Ingår i: European Journal of Ageing. - : Springer Science and Business Media LLC. - 1613-9372 .- 1613-9380. ; 14:4, s. 385-396
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Tidskriftsartikel (refereegranskat)abstract
- This study used a person-centred approach to explore typologies of older manual workers based on presenteeism, stress resilience, and physical activity. Older manual workers (n = 217; 69.1% male; age range 50-77; M age = 57.11 years; SD = 5.62) from a range of UK-based organisations, representing different manual job roles, took part in the study. A cross-sectional survey design was used. Based on the three input variables: presenteeism, stress resilience and physical activity, four distinct profiles were identified on using Latent Profile Analysis. One group ('High sport/exercise and well-functioning'; 5.50%) engaged in high levels of sport/exercise and exhibited low levels of stress resilience and all types of presenteeism. Another profile ('Physically burdened'; 9.70%) reported high levels of work and leisure-time physical activity, low stress resilience, as well as high levels of presenteeism due to physical and time demands. A 'Moderately active and functioning' group (46.50%) exhibited moderate levels on all variables. Finally, the fourth profile ('Moderately active with high presenteeism'; 38.20%) reported engaging in moderate levels of physical activity and had relatively high levels of stress resilience, yet also high levels of presenteeism. The profiles differed on work affect and health perceptions largely in the expected directions. There were no differences between the profiles in socio-demographics. These results highlight complex within-person interactions between presenteeism, stress resilience, and physical activity in older manual workers. The identification of profiles of older manual workers who are at risk of poor health and functioning may inform targeted interventions to help retain them in the workforce for longer.
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