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- Nyberg, M., et al.
(författare)
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Bond formation in titanium fulleride compounds studied through x-ray emission spectroscopy
- 2001
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 63:11, s. art. no.-115117
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Tidskriftsartikel (refereegranskat)abstract
- The geometric and electronic structures of titanium fulleride complexes have been studied at the gradient corrected density-functional theory level by using various C60Tix (x=1,2) clusters. The cluster with the Ti atom binding on the six-ring site (eta (6)) Of the fullerene is shown to be lower in energy than those with Ti atom adsorbed on either five-ring (eta (5)) Or bridge(eta (2)) sites. The bond formation for titanium fulleride has further been examined by calculated nonresonant, resonant, and off-resonant . x-ray emission spectra of the clusters, and a comparison to the experimental counterpart. The examination shows that only the theoretical spectra of clusters with a six-ring adsorption site are in close agreement with the experimental x-ray emission spectra of titanium fulleride films. Our results indicate that off-resonant x-ray emission spectra provide an excellent basis for the probing of the bonding between metals and organic molecules.
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- Salek, Pawel, et al.
(författare)
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Calculations of two-photon absorption cross sections by means of density-functional theory
- 2003
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Ingår i: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 374:06-maj, s. 446-452
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Tidskriftsartikel (refereegranskat)abstract
- We present density-functional theory and calculations for two-photon absorption spectra of molecules. The two-photon absorption cross sections are defined in terms of the single residues of the quadratic response function, which was recently derived for density-functional theory using the time-dependent variation principle and the quasi-energy ansatz. The cross-section dependence on different functionals, including the general gradient approximation and hybrid theory, is examined for a set of small molecules. The results of hybrid density-functional theory compare favorably with those from singles-and-doubles coupled-cluster response calculations.
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- Savolainen, Peter, et al.
(författare)
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Genetic evidence for an East Asian origin of domestic dogs
- 2002
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Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 298:5598, s. 1610-1613
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Tidskriftsartikel (refereegranskat)abstract
- The origin of the domestic dog from wolves has been established, but the number of founding events, as well as where and when these occurred, is not known. To address these questions, we examined the mitochondrial DNA (mtDNA) sequence variation among 654 domestic dogs representing all major dog populations worldwide. Although our data indicate several maternal origins from wolf, >95% of all sequences belonged to three phylogenetic groups universally represented at similar frequencies, suggesting a common origin from a single gene pool for all dog populations. A larger genetic variation in East Asia than in other regions and the pattern of phylogeographic variation suggest an East Asian origin for the domestic dog, similar to15,000 years ago.
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