| 41. |
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| 42. |
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| 43. |
- 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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| 44. |
- Alfeus, Anna, et al.
(författare)
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PM2.5 in Cape Town, South Africa: Chemical characterization and source apportionment using dispersion-normalised positive matrix factorization
- 2024
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Ingår i: Atmospheric Pollution Research. - 1309-1042. ; 15:3
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Tidskriftsartikel (refereegranskat)abstract
- Understanding fine particulate matter (PM2.5) composition and sources is beneficial to improving visibility, addressing climate change, and mitigating poor air quality and related public health effects. Source apportionment techniques have been instrumental in evaluating the impact of sources and secondary processes on the ambient PM2.5 concentrations in receptor areas. Positive Matrix Factorization (PMF) is now the most commonly used tool due to its ability to provide mixture resolution based on available PM2.5 compositional data. Sampling and analysis of PM2.5 was conducted in Cape Town, South Africa from April 2017 to April 2018. The resulting data were dispersion normalized to address the modifications of the source concentrations resulting from the varying dispersion conditions and thereby permit dispersion normalized PMF (DN-PMF) to be employed. DN-PMF quantified the 6 sources as 2-stroke vehicles/galvanizing industries (16.8%); soil/road dust (12.3%); sulphate/marine diesel (3.6%), traffic (15.7%), sea salt (21.8%), and heating/biomass burning/cooking (15.7%). In addition, air mass back trajectory analysis using the Hybrid Single Particle Lagrangian Trajectory (HYSPLIT) model identified long-range transport pathways to Cape Town. The HYSPLIT results showed air masses from the Atlantic SSW (6%), Atlantic SW (24%), Indian Ocean (31%), and Atlantic WSW (39%) influence air quality. The primary sources affected by the transport clusters were heating, 2-stroke vehicles/galvanizing, road and soil dust, and traffic emissions. These results show that reducing emissions from the local sources will improve air quality.
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| 45. |
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| 46. |
- Andersson, Agneta, et al.
(författare)
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Domiciliary liquid oxygen versus concentrator treatment in chronic hypoxaemia: a cost-utility analysis
- 1998
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Ingår i: European Respiratory Journal. - 1399-3003. ; 12:6, s. 1284-1289
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Tidskriftsartikel (refereegranskat)abstract
- Whether long-term oxygen therapy (LTOT) improves quality of life in chronic hypoxaemia has been questioned. LTOT with an oxygen concentrator (C/C) and gas cylinders for ambulation is considered cumbersome compared to mobile liquid oxygen equipment (L). The hypothesis for this study was that LTOT with liquid oxygen treatment (L) improves patients' health-related quality of life, but that it is also more expensive compared to concentrator (C/C) treatment. A prospective, randomized multicentre trial comparing C/C with L for LTOT was conducted during a six-month period. Fifty-one patients (29 on L and 22 on C/C) with chronic hypoxaemia, regularly active outside the home, participated in the study initially. Costs for oxygen were obtained from the pharmacies. Patient diaries and telephone contacts with members of the healthcare sector were used to estimate costs. Health-related quality of life was measured by the Sickness Impact Profile (SIP) and the EuroQol, instruments at the start and after 6 months. The average total cost per patient for group C/C for the six-month period was US$1,310, and for group L it was US$4,950. Health-related quality of life measured by the SIP instrument showed significant differences in favour of group L in the categories/dimensions of physical function, body care, ambulation, social interaction and total SIP score. In conclusion, liquid-oxygen treatment was more expensive compared to concentrator treatment. However, treatment effects showed that liquid oxygen had a better impact on quality of life.
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| 47. |
- Andersson, Jonas, 1977-, et al.
(författare)
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Effect of intensive lifestyle intervention on C-reactive protein in subjects with impaired glucose tolerance and obesity : results from a randomized controlled trial with 5-year follow-up
- 2008
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Ingår i: Biomarkers: biochemical indicators of exposure, response, and susceptibility to chemicals. - : Informa UK Limited. - 1366-5804. ; 13:7, s. 671-679
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Tidskriftsartikel (refereegranskat)abstract
- C-reactive protein (CRP) is a marker of metabolic and cardiovascular disease. To study the effects of lifestyle on CRP in a high-risk population we conducted a randomized controlled trial on 200 obese subjects (BMI > 27 kg m(-2)) with impaired glucose tolerance recruited from primary care settings. They were randomized to either a 1-month stay at a wellness centre focusing on diet, exercise and stress management (intervention group) or 30-60 min of oral and written information on lifestyle intervention (control group). A significant reduction of CRP was observed after 1 month and 1 year in the intervention group. They reduced their CRP levels more than the control group 1 year after intervention (p=0.004). In conclusion lifestyle intervention can decrease CRP in obese individuals with impaired glucose tolerance for up to 1 year. Further research is needed to evaluate whether the CRP level reduction translates into a decreased risk for cardiovascular morbidity.
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| 48. |
- Andersson, Jonas, 1977-, et al.
(författare)
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Effects of heavy endurance physical exercise on inflammatory markers in non-athletes
- 2010
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Ingår i: Atherosclerosis. - : Elsevier BV. - 0021-9150 .- 1879-1484. ; 209:2, s. 601-605
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Tidskriftsartikel (refereegranskat)abstract
- OBJECTIVES: Physical activity has beneficial effects on cardiovascular disease but the mechanisms are still somewhat unclear. One possible pathway may be through the anti-inflammatory effects attributed to regular physical activity. Our primary aim was to study the effects of endurance physical exercise on C-reactive protein (CRP), Interleukin-6 (IL-6), Tumor Necrosis Factor-alpha (TNFalpha) during the acute and recovery phases. Secondarily, we studied the impact of diet on these inflammatory markers.METHODS: Twenty men, aged 18-55 years, participated in a 14 days cross-country skiing tour. They traveled 12-30km per day corresponding to about 10h of heavy physical activity. The participants were randomized to a diet with either 30 or 40% of energy derived from fat. Inflammatory variables were analysed at week 0, after 1 and 2 weeks and during the recovery phase at week 6 and 8.RESULTS: CRP and TNFalpha increased significantly during the two weeks of exercise (1.4-5.0mg/l, p=0.00 and 6.8-8.4pg/ml, p=0.00). CRP levels were significantly lower during recovery (median 0.7mg/l) compared to baseline (median 1.4mg/l) and did not correlate to metabolic variables. There were no significant changes in IL-6 levels during the study period. For dietary groups significant CRP changes were observed only in the high fat group during recovery.CONCLUSIONS: CRP and TNFalpha increased significantly but reacted differently during heavy physical activity while there seemed to be no significant changes in IL-6. No significant differences regarding inflammatory variables were found between the dietary groups.
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