| 1. |
- Aidas, Kestutis, et al.
(author)
-
The Dalton quantum chemistry program system
- 2014
-
In: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
-
Journal article (peer-reviewed)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.
|
|
| 2. |
- Lonnroth, K, et al.
(author)
-
Towards tuberculosis elimination: an action framework for low-incidence countries
- 2015
-
In: The European respiratory journal. - : European Respiratory Society (ERS). - 1399-3003 .- 0903-1936. ; 45:4, s. 928-952
-
Journal article (peer-reviewed)abstract
- This paper describes an action framework for countries with low tuberculosis (TB) incidence (<100 TB cases per million population) that are striving for TB elimination. The framework sets out priority interventions required for these countries to progress first towards “pre-elimination” (<10 cases per million) and eventually the elimination of TB as a public health problem (less than one case per million). TB epidemiology in most low-incidence countries is characterised by a low rate of transmission in the general population, occasional outbreaks, a majority of TB cases generated from progression of latent TB infection (LTBI) rather than local transmission, concentration to certain vulnerable and hard-to-reach risk groups, and challenges posed by cross-border migration. Common health system challenges are that political commitment, funding, clinical expertise and general awareness of TB diminishes as TB incidence falls. The framework presents a tailored response to these challenges, grouped into eight priority action areas: 1) ensure political commitment, funding and stewardship for planning and essential services; 2) address the most vulnerable and hard-to-reach groups; 3) address special needs of migrants and cross-border issues; 4) undertake screening for active TB and LTBI in TB contacts and selected high-risk groups, and provide appropriate treatment; 5) optimise the prevention and care of drug-resistant TB; 6) ensure continued surveillance, programme monitoring and evaluation and case-based data management; 7) invest in research and new tools; and 8) support global TB prevention, care and control. The overall approach needs to be multisectorial, focusing on equitable access to high-quality diagnosis and care, and on addressing the social determinants of TB. Because of increasing globalisation and population mobility, the response needs to have both national and global dimensions.
|
|
| 3. |
- Norman, P., et al.
(author)
-
Efficient parallel implementation of response theory : Calculations of the second hyperpolarizability of polyacenes
- 1996
-
In: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 253:1-2, s. 1-7
-
Journal article (peer-reviewed)abstract
- We describe an efficient parallel implementation of response theory for calculations of molecular properties, and demonstrate its performance by calculations on a series of polyacene molecules, from benzene to hexacene. The polarizability and the second hyperpolarizability of the molecules in this series are found to scale as N 1.4 and N 3.5, respectively, where N is the number of benzene rings in the molecule. These N-dependences are weaker than those predicted for the linear polyenes.
|
|
| 4. |
|
|
| 5. |
|
|
| 6. |
- Ruud, K., et al.
(author)
-
Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
- 1998
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 108:19, s. 7973-7979
-
Journal article (peer-reviewed)abstract
- We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.
|
|
| 7. |
- Aevarsson, Arnthór, et al.
(author)
-
Going to extremes - a metagenomic journey into the dark matter of life
- 2021
-
In: FEMS Microbiology Letters. - : Oxford University Press (OUP). - 1574-6968. ; 368:12
-
Research review (peer-reviewed)abstract
- The Virus-X-Viral Metagenomics for Innovation Value-project was a scientific expedition to explore and exploit uncharted territory of genetic diversity in extreme natural environments such as geothermal hot springs and deep-sea ocean ecosystems. Specifically, the project was set to analyse and exploit viral metagenomes with the ultimate goal of developing new gene products with high innovation value for applications in biotechnology, pharmaceutical, medical, and the life science sectors. Viral gene pool analysis is also essential to obtain fundamental insight into ecosystem dynamics and to investigate how viruses influence the evolution of microbes and multicellular organisms. The Virus-X Consortium, established in 2016, included experts from eight European countries. The unique approach based on high throughput bioinformatics technologies combined with structural and functional studies resulted in the development of a biodiscovery pipeline of significant capacity and scale. The activities within the Virus-X consortium cover the entire range from bioprospecting and methods development in bioinformatics to protein production and characterisation, with the final goal of translating our results into new products for the bioeconomy. The significant impact the consortium made in all of these areas was possible due to the successful cooperation between expert teams that worked together to solve a complex scientific problem using state-of-the-art technologies as well as developing novel tools to explore the virosphere, widely considered as the last great frontier of life.
|
|
| 8. |
- Amanullah, R., et al.
(author)
-
A HIGHLY MAGNIFIED SUPERNOVA AT z=1.703 BEHIND THE MASSIVE GALAXY CLUSTER A1689
- 2011
-
In: ASTROPHYS J LETT. - 2041-8205. ; 742:1, s. L7-
-
Journal article (peer-reviewed)abstract
- Our ability to study the most remote supernova explosions, crucial for the understanding of the evolution of the high-redshift universe and its expansion rate, is limited by the light collection capabilities of telescopes. However, nature offers unique opportunities to look beyond the range within reach of our unaided instruments thanks to the light-focusing power of massive galaxy clusters. Here we report on the discovery of one of the most distant supernovae ever found, at redshift z = 1.703. Due to a lensing magnification factor of 4.3 +/- 0.3, we are able to measure a light curve of the supernova, as well as spectroscopic features of the host galaxy with a precision comparable to what would otherwise only be possible with future generation telescopes.
|
|
| 9. |
- Amanullah, Rahman, et al.
(author)
-
Diversity in extinction laws of Type Ia supernovae measured between 0.2 and 2 μm
- 2015
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 453:3, s. 3300-3328
-
Journal article (peer-reviewed)abstract
- We present ultraviolet (UV) observations of six nearby Type Ia supernovae (SNe Ia) obtained with the Hubble Space Telescope, three of which were also observed in the near-IR (NIR) with Wide-Field Camera 3. UV observations with the Swift satellite, as well as ground-based optical and NIR data provide complementary information. The combined data set covers the wavelength range 0.2-2 mu m. By also including archival data of SN 2014J, we analyse a sample spanning observed colour excesses up to E(B - V) = 1.4 mag. We study the wavelength-dependent extinction of each individual SN and find a diversity of reddening laws when characterized by the total-to-selective extinction R-V. In particular, we note that for the two SNe with E(B - V) greater than or similar to 1 mag, for which the colour excess is dominated by dust extinction, we find R-V = 1.4 +/- 0.1 and R-V = 2.8 +/- 0.1. Adding UV photometry reduces the uncertainty of fitted R-V by similar to 50 per cent allowing us to also measure R-V of individual low-extinction objects which point to a similar diversity, currently not accounted for in the analyses when SNe Ia are used for studying the expansion history of the Universe.
|
|
| 10. |
- Benoni, Henrik, et al.
(author)
-
Relative and absolute cancer risks among Nordic kidney transplant recipients-a population-based study
- 2020
-
In: Transplant International. - : WILEY. - 0934-0874 .- 1432-2277. ; 33:12, s. 1700-1710
-
Journal article (peer-reviewed)abstract
- Kidney transplant recipients (KTRs) have an increased cancer risk compared to the general population, but absolute risks that better reflect the clinical impact of cancer are seldom estimated. All KTRs in Sweden, Norway, Denmark, and Finland, with a first transplantation between 1995 and 2011, were identified through national registries. Post-transplantation cancer occurrence was assessed through linkage with cancer registries. We estimated standardized incidence ratios (SIR), absolute excess risks (AER), and cumulative incidence of cancer in the presence of competing risks. Overall, 12 984 KTRs developed 2215 cancers. The incidence rate of cancer overall was threefold increased (SIR 3.3, 95% confidence interval [CI]: 3.2-3.4). The AER of any cancer was 1560 cases (95% CI: 1468-1656) per 100 000 person-years. The highest AERs were observed for nonmelanoma skin cancer (838, 95% CI: 778-901), non-Hodgkin lymphoma (145, 95% CI: 119-174), lung cancer (126, 95% CI: 98.2-149), and kidney cancer (122, 95% CI: 98.0-149). The five- and ten-year cumulative incidence of any cancer was 8.1% (95% CI: 7.6-8.6%) and 16.8% (95% CI: 16.0-17.6%), respectively. Excess cancer risks were observed among Nordic KTRs for a wide range of cancers. Overall, 1 in 6 patients developed cancer within ten years, supporting extensive post-transplantation cancer vigilance.
|
|
| 11. |
- Bjurenstedt, Anton, et al.
(author)
-
In-situ study of morphology and growth of primary α-Al(FeMnCr)Si intermetallics in an Al-Si alloy
- 2017
-
In: Acta Materialia. - : Elsevier. - 1359-6454 .- 1873-2453. ; 130, s. 1-9
-
Journal article (peer-reviewed)abstract
- Morphology and growth of primary α-Al(FeMnCr)Si intermetallics have been studied in-situ during solidification of a commercial secondary aluminum alloy employing X-radiographic imaging combined with deep-etching. The α-Al(FeMnCr)Si intermetallics were found to nucleate primarily on surface oxides, and the continued growth yielded both rhombic dodecahedrons and elongated rod-like morphologies. Both morphologies were observed as hopper and massive types, where the hopper intermetallics had the higher growth rates. The growth rate, which determines the type, appears to be linked to nucleation frequency; higher nucleation frequency promoted massive types and lower nucleation frequency promoted hopper intermetallics.
|
|
| 12. |
|
|
| 13. |
- Jansson, E., et al.
(author)
-
Genetic analysis of goldsinny wrasse reveals evolutionary insights into population connectivity and potential evidence of inadvertent translocation via aquaculture
- 2017
-
In: Ices Journal of Marine Science. - : Oxford University Press (OUP). - 1054-3139 .- 1095-9289. ; 74:8, s. 2135-2147
-
Journal article (peer-reviewed)abstract
- The salmon industry is heavily dependent on wrasse for delousing infected fish. The goldsinny wrasse is numerically the most important, and each year, millions are harvested from the wild and transported large distances into fish farms. Population genetic knowledge is required to sustainably exploit this species. Here, 1051 goldsinny wrasses from 16 locations across Scandinavia, the British Isles, and Spain were genotyped with 14 microsatellite and 36 SNP markers. Within-population genetic diversity decreased towards north, and a genetic break was observed across the North Sea. Samples from Northern Norway differed from rest of the Scandinavian samples, and samples from the British Isles differed from the Spanish ones. Within Scandinavia, isolation-by-distance was detected. Observed genetic patterns fitted well with expectations derived from oceanographic drift simulations. A sample from mid-Norway deviated from these patterns however, and was genetically very similar to southern Scandinavian samples. We conclude that the population structure of this species is primarily determined by the opposing evolutionary forces of passive drift, limited adult migration and spawning-site fidelity, whereas the deviation in isolation-by-distance observed in mid-Norway is potentially caused by inadvertent translocations of wrasse from southern Scandinavia via current aquaculture practise. Inclusion of outlier loci gave greater resolution, suggesting that diversifying selection may also affect population structuring among goldsinny wrasses.
|
|
| 14. |
- Kim, B. J., et al.
(author)
-
The effect of Sr additions on Al–Cu–Si ternary eutectic alloys for a high-ductility bimodal microstructure
- 2022
-
In: Materials Science & Engineering. - : Elsevier. - 0921-5093 .- 1873-4936. ; 833
-
Journal article (peer-reviewed)abstract
- Al–Cu–Si ternary eutectic alloys with a bimodal eutectic structure exhibit a good combination of strength and plasticity owing to the multiscale hierarchical microstructure. Previous studies have reported that bimodal eutectic structures can be successfully prepared by rapid solidification at a cooling rate of greater than 102 °C/s. In the present study, a bimodal eutectic structure was successfully prepared at a cooling rate of less than 10 °C/s by adding a small amount of Sr to Al–Cu–Si ternary eutectic alloys. Additions of Sr led to a notable modification of the microstructure from a mixed eutectic structure to a bimodal eutectic structure. Samples with the bimodal eutectic structure showed greater hardness, strength, and elongation than samples with mixed eutectic structure. In particular, the elongation increased significantly from 6% to 28%. The additions of Sr changed the microstructure of the Al–Si phase from needles to globular shapes, which are finely dispersed all through the microstructure. These results indicate that the improved mechanical properties with the addition of Sr can mainly be attributed to the development of a multiscale hierarchical microstructure with fine eutectic cells.
|
|
| 15. |
- Liu, Z., et al.
(author)
-
Enhanced ductility and strength in a cast Al–Mg alloy with high Mg content
- 2021
-
In: Materials Science & Engineering. - : Elsevier. - 0921-5093 .- 1873-4936. ; 806
-
Journal article (peer-reviewed)abstract
- Cast Al–Mg alloys with high Mg content have attracted considerable interest as a result of exceptionally low mass density and enhanced Mg solid-solution strengthening effect. However, poor ductility in this class of cast Al–Mg alloys originating from the increased amount of brittle Al3Mg2 phase presents a challenge. This work aims to improve ductility of a cast Al-10 wt%Mg alloy by prolonging time and/or increasing temperature during solid-solution treatment, hence minimizing the amount of the Al3Mg2 phase. The amounts of Al3Mg2 decrease and the concentrations of solute Mg increase with prolonging time and/or increasing temperature, improving both ductility and strength. Solid-solution treatment at 425 °C for 9 h or at 438 °C for 3 h induces complete dissolution of the Al3Mg2 phase, achieving an average uniform elongation of ~27% accompanied by an average 0.2% offset yield strength of ~186 MPa. The mechanisms improving both ductility and strength are discussed.
|
|
| 16. |
- Olofsson, Jakob, 1980-, et al.
(author)
-
Three-dimensional study of nodule clustering and heterogeneous strain localization for tailored material properties in ductile iron
- 2019
-
In: Joint 5th International Conference on Advances in Solidification Processes (ICASP-5) & 5th International Symposium on Cutting Edge of Computer Simulation of Solidification, Casting and Refining (CSSCR-5) 17–21 June 2019, Salzburg, Austria. - : Institute of Physics Publishing (IOPP).
-
Conference paper (peer-reviewed)abstract
- Tailored heterogeneous distributions of microstructural features enable extraordinary material performance in biological and physiological structures such as trees, the aortic arch, human teeth and dinosaur skulls. In ductile iron, a heterogeneous distribution in size and morphology of graphite nodules and variations of the fractions of ferrite and pearlite are created during solidification, and varies as a function of parameters such as local cooling rate, segregation and flow. In the current work, the size distribution as well as the orientation and relation between graphite nodules is obtained by a three-dimensional reconstruction of a ductile iron microstructure from X-ray tomography. The effect of the nodule morphology and clustering on the localization of plastic strains is studied numerically using finite element analysis of the reconstructed microstructure. Real castings have a variation in geometry, solidification conditions and are subjected to variations in loads. A framework for optimized geometry and solidification conditions in order to design and deliver castings with tailored local material performance is proposed.
|
|
| 17. |
- Petrushevska, Tanja, et al.
(author)
-
High-redshift supernova rates measured with the gravitational telescope A 1689
- 2016
-
In: Astronomy and Astrophysics. - : EDP Sciences. - 0004-6361 .- 1432-0746. ; 594
-
Journal article (peer-reviewed)abstract
- Aims. We present a ground-based, near-infrared search for lensed supernovae behind the massive cluster Abell 1689 at z = 0.18, which is one of the most powerful gravitational telescopes that nature provides. Methods. Our survey was based on multi-epoch J-band observations with the HAWK-I instrument on VLT, with supporting optical data from the Nordic Optical Telescope. Results. Our search resulted in the discovery of five photometrically classified, core-collapse supernovae with high redshifts of 0.671 < z < 1.703 and magnifications in the range Delta m = -0.31 to -1.58 mag, as calculated from lensing models in the literature. Owing to the power of the lensing cluster, the survey had the sensitivity to detect supernovae up to very high redshifts, z similar to 3, albeit for a limited region of space. We present a study of the core-collapse supernova rates for 0.4 < z < 2.9, and find good agreement with previous estimates and predictions from star formation history. During our survey, we also discovered two Type Ia supernovae in A 1689 cluster members, which allowed us to determine the cluster Ia rate to be 0.14(-0.09)(+0.19) SNuB h(2) (SNuB 10(-12) SNe L-circle dot,B(-1) yr(-1)), where the error bars indicate 1 sigma confidence intervals, statistical and systematic, respectively. The cluster rate normalized by the stellar mass is 0.10(-0.06)(+0.13) +/- 0.02 in SNuM h(2) (SNuM = 10(-12) SNe M-1 yr(-1)). Furthermore, we explore the optimal future survey for improving the core-collapse supernova rate measurements at z greater than or similar to 2 using gravitational telescopes, and for detections with multiply lensed images, and we find that the planned WFIRST space mission has excellent prospects. Conclusions. Massive clusters can be used as gravitational telescopes to significantly expand the survey range of supernova searches, with important implications for the study of the high-z transient Universe.
|
|
| 18. |
- Santos, Jorge, et al.
(author)
-
Influence of grain refinement on slurry formation and surface segregation in semi-solid Al-7Si-0.3Mg castings
- 2018
-
In: Metallurgical and Materials Transactions. A. - : Springer. - 1073-5623 .- 1543-1940. ; 49A:10, s. 4871-4883
-
Journal article (peer-reviewed)abstract
- This study aims to evaluate the effect of grain refinement on slurry formation and surface segregation in semi-solid castings produced by the Rheometal™ process. The effect of two grain refiners, Al-8B and Al-5Ti-1B, on the slurry α-Al grain size, shape factor and solid fraction was evaluated. The results suggest that the addition of a grain refiner can affect the solid fraction obtained in the RheometalTM process and, consequently, reduce the solute content near the casting surface. Grain refiner addition resulted in a larger fraction of α-Al grains ≤ 60 µm for the refined alloys compared with the unrefined alloy. Additionally, the growth of α-Al slurry globules was greater for the unrefined alloy compared with the refined alloy during solidification in the die-cavity. A more homogeneous and finer microstructure was observed near the surface in the grain-refined castings compared with the unrefined castings. Evidence of significant liquid penetration was identified in some α-Al globules, indicating that disintegration of α-Al globules may occur during the Rheometal™ casting process.
|
|
| 19. |
- Seljestad, G. W., et al.
(author)
-
"A cleaner break": Genetic divergence between geographic groups and sympatric phenotypes revealed in ballan wrasse (Labrus bergylta)
- 2020
-
In: Ecology and Evolution. - : Wiley. - 2045-7758. ; 10:12, s. 6120-6135
-
Journal article (peer-reviewed)abstract
- Capture and long-distance translocation of cleaner fish to control lice infestations on marine salmonid farms has the potential to influence wild populations via overexploitation in source regions, and introgression in recipient regions. Knowledge of population genetic structure is therefore required. We studied the genetic structure of ballan wrasse, a phenotypically diverse and extensively used cleaner fish, from 18 locations in Norway and Sweden, and from Galicia, Spain, using 82 SNP markers. We detected two very distinct genetic groups in Scandinavia, northwestern and southeastern. These groups were split by a stretch of sandy beaches in southwest Norway, representing a habitat discontinuity for this rocky shore-associated benthic egg-laying species. Wrasse from Galicia were highly differentiated from all Scandinavian locations, but more similar to northwestern than southeastern locations. Distinct genetic differences were observed between sympatric spotty and plain phenotypes in Galicia, but not in Scandinavia. The mechanisms underlying the geographic patterns between phenotypes are discussed, but not identified. We conclude that extensive aquaculture-mediated translocation of ballan wrasse from Sweden and southern Norway to western and middle Norway has the potential to mix genetically distinct populations. These results question the sustainability of the current cleaner fish practice.
|
|
| 20. |
- Tjernberg, Anna Rockert, et al.
(author)
-
Celiac disease and complement activation in response to Streptococcus pneumoniae
- 2020
-
In: European Journal of Pediatrics. - : Springer. - 0340-6199 .- 1432-1076. ; 179:1, s. 133-140
-
Journal article (peer-reviewed)abstract
- Individuals with celiac disease (CD) are at increased risk of invasive pneumococcal disease (IPD). The aim of this study was to explore whether the complement response to Streptococcus pneumoniae differed according to CD status, and could serve as an explanation for the excess risk of IPD in CD. Twenty-two children with CD and 18 controls, born 1999-2008, were included at Kalmar County Hospital, Sweden. The degree of complement activation was evaluated by comparing levels of activation products C3a and sC5b-9 in plasma incubated for 30 min with Streptococcus pneumoniae and in non-incubated plasma. Complement analyses were performed with enzyme-linked immunosorbent assay (ELISA). Pneumococcal stimulation caused a statistically significant increase in C3a as well as sC5b-9 in both children with CD and controls but there was no difference in response between the groups. After incubation, C3a increased on average 4.6 times and sC5b-9 22 times in both the CD and the control group (p = 0.497 and p = 0.724 respectively). Conclusion: Complement response to Streptococcus pneumoniae seems to be similar in children with and without CD and is thus unlikely to contribute to the increased susceptibility to invasive pneumococcal disease in CD.
|
|
| 21. |
- Wallberg, Andreas, et al.
(author)
-
A worldwide survey of genome sequence variation provides insight into the evolutionary history of the honeybee Apis mellifera
- 2014
-
In: Nature Genetics. - : Springer Science and Business Media LLC. - 1061-4036 .- 1546-1718. ; 46:10, s. 1081-1088
-
Journal article (peer-reviewed)abstract
- The honeybee Apis mellifera has major ecological and economic importance. We analyze patterns of genetic variation at 8.3 million SNPs, identified by sequencing 140 honeybee genomes from a worldwide sample of 14 populations at a combined total depth of 634×. These data provide insight into the evolutionary history and genetic basis of local adaptation in this species. We find evidence that population sizes have fluctuated greatly, mirroring historical fluctuations in climate, although contemporary populations have high genetic diversity, indicating the absence of domestication bottlenecks. Levels of genetic variation are strongly shaped by natural selection and are highly correlated with patterns of gene expression and DNA methylation. We identify genomic signatures of local adaptation, which are enriched in genes expressed in workers and in immune system- and sperm motility-related genes that might underlie geographic variation in reproduction, dispersal and disease resistance. This study provides a framework for future investigations into responses to pathogens and climate change in honeybees.
|
|
