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- Aidas, Kestutis, et al.
(author)
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The Dalton quantum chemistry program system
- 2014
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In: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
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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.
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| 4. |
- Amanullah, R., et al.
(author)
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A HIGHLY MAGNIFIED SUPERNOVA AT z=1.703 BEHIND THE MASSIVE GALAXY CLUSTER A1689
- 2011
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In: ASTROPHYS J LETT. - 2041-8205. ; 742:1, s. L7-
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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.
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| 5. |
- Wallberg, Andreas, et al.
(author)
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A worldwide survey of genome sequence variation provides insight into the evolutionary history of the honeybee Apis mellifera
- 2014
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In: Nature Genetics. - : Springer Science and Business Media LLC. - 1061-4036 .- 1546-1718. ; 46:10, s. 1081-1088
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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.
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