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- Kaewmaraya, Thanayut, et al.
(author)
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Theoretical investigation of xenon-hydrogen solids under pressure using ab initio DFT and GW calculations
- 2011
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 84:9, s. 092101-
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Journal article (peer-reviewed)abstract
- We have calculated crystal structures and electronic properties of Xe-H(2) compounds under high pressures using first-principles density functional theory calculations and ab-initio random structure searching. We present results for the equation of state, Xe-Xe separations, and the electronic charge transfer between the Xe and H atoms. Our results are broadly consistent with experimental results by M. Somayazulu et al. [Nature Chem. 2, 50 (2010)]. We have in addition calculated the metallization pressure within the GW approximation, finding it to be around 250 GPa, which is close to the maximum pressure reached in the experiment.
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| 3. |
- Kim, D. Y., et al.
(author)
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Phase stability and superconductivity of strontium under pressure
- 2012
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In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 101:5, s. 052604-
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Journal article (peer-reviewed)abstract
- We have used the ab initio random structure searching method together with density functional theory calculations to find stable structures of strontium under pressures up to 50 GPa. We predict a sequence of structural phase transitions and the stability of an orthorhombic structure of Cmcm symmetry above 25 GPa. Our energy, lattice dynamics, and molecular dynamics calculations confirm the stability of the Cmcm structure. The electron-phonon coupling calculations show that superconductivity arises in the bcc structure of compressed Sr and that it continues to exist in the Cmcm structure. The calculated superconducting transition temperatures are in good agreement with experiment. Our study gives an excellent account of the experimental observations.
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| 4. |
- von Mentzer, Astrid, 1983, et al.
(author)
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Long-read-sequenced reference genomes of the seven major lineages of enterotoxigenic Escherichia coli (ETEC) circulating in modern time
- 2021
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In: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 11:1
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Journal article (peer-reviewed)abstract
- Enterotoxigenic Escherichia coli (ETEC) is an enteric pathogen responsible for the majority of diarrheal cases worldwide. ETEC infections are estimated to cause 80,000 deaths annually, with the highest rates of burden, ca 75 million cases per year, amongst children under 5 years of age in resource-poor countries. It is also the leading cause of diarrhoea in travellers. Previous large-scale sequencing studies have found seven major ETEC lineages currently in circulation worldwide. We used PacBio long-read sequencing combined with Illumina sequencing to create high-quality complete reference genomes for each of the major lineages with manually curated chromosomes and plasmids. We confirm that the major ETEC lineages all harbour conserved plasmids that have been associated with their respective background genomes for decades, suggesting that the plasmids and chromosomes of ETEC are both crucial for ETEC virulence and success as pathogens. The in-depth analysis of gene content, synteny and correct annotations of plasmids will elucidate other plasmids with and without virulence factors in related bacterial species. These reference genomes allow for fast and accurate comparison between different ETEC strains, and these data will form the foundation of ETEC genomics research for years to come.
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