| 1. |
- Blachucki, W., et al.
(author)
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Inception of electronic damage of matter by photon-driven post-ionization mechanisms
- 2019
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In: Structural Dynamics. - : AIP Publishing. - 2329-7778. ; 6:2
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Journal article (peer-reviewed)abstract
- "Probe-before-destroy" methodology permitted diffraction and imaging measurements of intact specimens using ultrabright but highly destructive X-ray free-electron laser (XFEL) pulses. The methodology takes advantage of XFEL pulses ultrashort duration to outrun the destructive nature of the X-rays. Atomic movement, generally on the order of >50 fs, regulates the maximum pulse duration for intact specimen measurements. In this contribution, we report the electronic structure damage of a molecule with ultrashort X-ray pulses under preservation of the atoms' positions. A detailed investigation of the X-ray induced processes revealed that X-ray absorption events in the solvent produce a significant number of solvated electrons within attosecond and femtosecond timescales that are capable of coulombic interactions with the probed molecules. The presented findings show a strong influence on the experimental spectra coming from ionization of the probed atoms' surroundings leading to electronic structure modification much faster than direct absorption of photons. This work calls for consideration of this phenomenon in cases focused on samples embedded in, e.g., solutions or in matrices, which in fact concerns most of the experimental studies.
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| 2. |
- Galván, Ignacio Fdez., et al.
(author)
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OpenMolcas : From Source Code to Insight
- 2019
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In: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 15:11, s. 5925-5964
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Journal article (peer-reviewed)abstract
- In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the Article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.
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| 3. |
- Axelsson, L., et al.
(author)
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Study of the unbound nucleus 11N by elastic resonance scattering
- 1996
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In: Physical Review C (Nuclear Physics). - 0556-2813 .- 2469-9985 .- 2469-9993. ; 54:4, s. 1511-1514
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Journal article (peer-reviewed)abstract
- Resonances in the unbound nucleus 11N have been studied, using the resonance scattering reaction 10C+p. The data give evidence for three states above the 10C+p threshold with energies 1.30, 2.04, and 3.72 MeV. These states can be interpreted, in a potential-model analysis, as the ground state and the first two excited states with spin-parity 1 / 2+, 1 / 2-, and 5 / 2+ arising from the shell-model orbitals 1s1 / 2, 0p1 / 2, and 0d5 / 2. A narrow state superposed on a broad structure found at higher energy could be interpreted as the mirror state of the 3 / 2- in 11Be shifted down in energy. This shift would suggest a large radius of the potential.
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| 4. |
- Björkqvist, Maria, et al.
(author)
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Human neutrophil lipocalin : normal levels and use as a marker for invasive infection in the newborn
- 2004
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In: Acta Paediatrica. - : Wiley. - 0803-5253 .- 1651-2227. ; 93:4, s. 534-539
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Journal article (peer-reviewed)abstract
- AIM: To evaluate human neutrophil lipocalin (HNL) as a marker of neonatal invasive infection and determine the normal serum levels of HNL in newborns. METHODS: HNL is released from neutrophil granulocytes and is regarded as a specific marker of neutrophil activity. In 81 newborns < or = 28 d of age with signs of infection on a total of 87 occasions, HNL and C-reactive protein (CRP) were measured at inclusion and on the three following days. As controls, term healthy newborns were recruited at birth (cord blood, n = 45) and at ages 3-5 d (n = 46). Serum HNL was measured by a radioimmunoassay. RESULTS: 25/87 episodes were classified as infection and 62 as non-proven infection. HNLmax was significantly higher in the infected group (mean 587.6 microg/l) than in the non-proven infected group (mean 217.7 microg/, p < 0.001). HNL peaked at inclusion, 1 d earlier than CRP. In the healthy controls. HNL was the same at 3-5 d of age as at birth (mean 82.4-81.7 microg/l) and similar to normal adult levels. CONCLUSIONS: The release of HNL is not increased in healthy newborns at birth, but neonatal neutrophils rapidly release HNL upon microbial stimulation in vivo. HNL might be useful as an early marker of neonatal infection.
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| 5. |
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| 6. |
- Wang, J., et al.
(author)
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Speciation of two desert poplar species triggered by Pleistocene climatic oscillations
- 2014
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In: Heredity. - : Springer Science and Business Media LLC. - 0018-067X .- 1365-2540. ; 112:2, s. 156-164
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Journal article (peer-reviewed)abstract
- Despite the evidence that the Pleistocene climatic fluctuations have seriously affected the distribution of intraspecific diversity, less is known on its impact on interspecific divergence. In this study, we aimed to test the hypothesis that the divergence of two desert poplar species Populus euphratica Oliv. and P. pruinosa Schrenk. occurred during the Pleistocene. We sequenced 11 nuclear loci in 60 individuals from the two species to estimate the divergence time between them and to test whether gene flow occurred after species separation. Divergence time between the two species was estimated to be 0.66-1.37 million years ago (Ma), a time at which glaciation was at its maximum in China and deserts developed widely in central Asia. Isolation-with-Migration model also indicated that the two species had diverged in the presence of gene flow. We also detected evidence of selection at GO in P. euphratica and to a lesser extent at PhyB2. Together, these results underscore the importance of Pleistocene climate oscillations in triggering plant speciation as a result of habitats divergence.
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| 8. |
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| 9. |
- Friberg, Örjan, 1961-, et al.
(author)
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Influence of more than six sternal fixation wires on the incidence of deep sternal wound infection
- 2006
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In: The thoracic and cardiovascular surgeon. - : Georg Thieme Verlag KG. - 0171-6425 .- 1439-1902. ; 54:7, s. 468-473
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Journal article (peer-reviewed)abstract
- BACKGROUND: The aim of the present study was to examine the influence of the number of sternal fixation wires used on deep sternal wound infection rate and to analyze any possible interaction between this and local collagen-gentamicin prophylaxis evaluated in a previous trial. METHODS: The number of sternal fixation wires in all patients from one of two participating centers was counted. The patients were categorized according to six or fewer (standard technique, ST group) vs. seven or more wires (extra wires, XW group). RESULTS: The incidence of deep sternal wound infection was 4.2 % in the ST group and 0.4 % in the XW group ( P = 0.001). An analysis of the effect of local gentamicin, excluding the ST group from the analysis, showed an approximately 70 % reduction in sternal wound infection for all depths. CONCLUSION: This study supports the theory that additional fixation wires at the lower sternum actually reduce the incidence of deep wound infections. We suggest that a rigid sternal fixation is required to achieve the full benefit of local collagen-gentamicin prophylaxis.
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