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1.	Anderson, Leif G., et al. (författare) The effect of the Siberian tundra on the environment of the shelf seas and the Arctic Ocean 1999 Ingår i: Ambio. - 0044-7447. ; 28:3, s. 270-280 Tidskriftsartikel (refereegranskat)abstract The Tundra Ecology -94 expedition investigated inflow of inorganic and organic carbon to the shelf seas by river runoff, and its transformation by biochemical processes in seawater and sediment. In addition, anthropogenic radionuclides, 137Cs, 90Sr, and 239,240Pu, were studied in water and sediments. The distribution of dissolved inorganic carbon indicates that the majority of the Ob and Yenisey discharges flow into the Laptev Sea before entering the central Arctic Ocean. The sediment study shows that there is a marked difference in benthic oxygen uptake, efflux of dissolved inorganic carbon and nutrients between localities. 137Cs activity from the Chernobyl accident is 30% in the Barents, Kara, and Laptev Seas. 137Cs increased from 5-8 Bq m-3 in Barents Sea, 5-13 Bq m-3 in the Kara Sea to 8-15 Bq m-3 in the Laptev Sea, but with locally low concentrations at the river mouths. Corresponding values for 90Sr were 2.5, 3, and 4 Bq m-3, respectively.
2.	Andersson, Per, et al. (författare) Colloid-particle dynamics and element transport through the low-salinity ( 2001 Konferensbidrag (övrigt vetenskapligt/konstnärligt)
3.	Bonaglia, Stefano, et al. (författare) The fate of fixed nitrogen in marine sediments with low organic loading : an in situ study 2017 Ingår i: Biogeosciences. - : Copernicus GmbH. - 1726-4170 .- 1726-4189. ; 14:2, s. 285-300 Tidskriftsartikel (refereegranskat)abstract Over the last decades, the impact of human activities on the global nitrogen (N) cycle has drastically increased. Consequently, benthic N cycling has mainly been studied in anthropogenically impacted estuaries and coasts, while in oligotrophic systems its understanding is still scarce. Here we report on benthic solute fluxes and on rates of denitrification, anammox, and dissimilatory nitrate reduction to ammonium (DNRA) studied by in situ incubations with benthic chamber landers during two cruises to the Gulf of Bothnia (GOB), a cold, oligotrophic basin located in the northern part of the Baltic Sea. Rates of N burial were also inferred to investigate the fate of fixed N in these sediments. Most of the total dissolved fixed nitrogen (TDN) diffusing to the water column was composed of organic N. Average rates of dinitrogen (N-2) production by denitrification and anammox (range: 53-360 mu mol Nm(-2) day(-1)) were comparable to those from Arctic and subarctic sediments worldwide (range: 34-344 mu mol Nm(-2) day(-1)). Anammox accounted for 18-26% of the total N2 production. Absence of free hydrogen sulfide and low concentrations of dissolved iron in sediment pore water suggested that denitrification and DNRA were driven by organic matter oxidation rather than chemolithotrophy. DNRA was as important as denitrification at a shallow, coastal station situated in the northern Bothnian Bay. At this pristine and fully oxygenated site, ammonium regeneration through DNRA contributed more than one-third to the TDN efflux and accounted, on average, for 45% of total nitrate reduction. At the offshore stations, the proportion of DNRA in relation to denitrification was lower (0-16% of total nitrate reduction). Median value and range of benthic DNRA rates from the GOB were comparable to those from the southern and central eutrophic Baltic Sea and other temperate estuaries and coasts in Europe. Therefore, our results contrast with the view that DNRA is negligible in cold and well-oxygenated sediments with low organic carbon loading. However, the mechanisms behind the variability in DNRA rates between our sites were not resolved. The GOB sediments were a major source (237 kt yr(-1), which corresponds to 184% of the external N load) of fixed N to the water column through recycling mechanisms. To our knowledge, our study is the first to document the simultaneous contribution of denitrification, DNRA, anammox, and TDN recycling combined with in situ measurements.
4.	Gdaniec, Sandra, 1988- (författare) 231Pa and Th isotopes as tracers of deep water ventilation and scavenging in the Mediterranean Sea 2017 Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract The naturally occurring isotopes 231Pa and 230Th are used as tracers of marine biogeochemical processes. They are both produced from the radioactive decay of their uniformly distributed uranium parents (235U and 234U) in seawater. After production, 231Pa and 230Th are removed by adsorption onto settling particles (scavenging) and subsequently buried in marine sediments. 230Th is more particle reactive compared to 231Pa. Consequently, 230Th will be removed from the open ocean by adsorption onto settling particles, while 231Pa tend to be laterally transported by currents and removed by scavenging in areas of high particle flux (e.g. ocean margins). The primordial 232Th indicates lithogenic supply via rivers and resuspension of sediments, which provides additional information about processes involved in the cycling of particle reactive elements in the ocean. The preferential deposition of particle reactive elements at ocean margins (boundary scavenging) has important implications for our understanding of the distribution and dispersion of micronutrients (e.g. iron) and pollutants in the ocean. It is therefore valuable to understand the nature of boundary scavenging processes in order to evaluate the relative contribution of circulation and scavenging behaviors.The major characteristics of thermohaline circulation in the Mediterranean are well known and have been studied for decades. This sea is an almost land-locked area, where limited water-exchange with the Atlantic Ocean only occurs through the Strait of Gibraltar. Therefore, this marginal sea is often referred to as a “miniature ocean” suitable as a “laboratory” for marine environmental research. In this licentiate thesis, distributions of 231Pa, 230Th and 232Th in seawater and marine particles collected during the GEOTRACES MedSeA-GA04-S cruise in 2013 are presented. Observed nuclide distributions indicate the impact of deep water formation processes, where observed differences can be linked to the type of deep water formation process that occurs in respective basin. Essentially all in-situ produced 230Th is buried in Mediterranean Sea sediments. Despite lower affinity of 231Pa for marine particles, most 231Pa is also scavenged and deposited in Mediterranean Sea sediments. The efficient scavenging of 231Pa produces a relatively low fractionation between 231Pa and 230Th in terms of the fractionation factor FTh/Pa. This licentiate thesis presents a summary of the methods used for the analysis of 231Pa and Th-isotopes with details on the exchange chromatography method and the treatment of mass spectrometric data. The study of 231Pa, 230Th and 232Th in the Mediterranean Sea has important implications for our understanding of processes that control their water column distributions and how their behavior can be utilized to trace chemical flux in modern and past ocean environments.
5.	Gustafsson, Örjan, et al. (författare) An assessment of upper ocean carbon and nitrogen export fluxes on the boreal continental shelf: A 3-year study in the open Baltic Sea comparing sediment traps, 234Th proxy, nutrient, and oxygen budgets 2013 Ingår i: Limnology and Oceanography. - : Wiley. - 1541-5856. ; 11:9, s. 495-510 Tidskriftsartikel (refereegranskat)
6.	Gustafsson, Örjan, et al. (författare) Colloid dynamics and transport of major elements through a boreal river - brackish bay mixing zone 2000 Ingår i: Marine Chemistry. - 0304-4203 .- 1872-7581. ; 71:1-2, s. 1-21 Tidskriftsartikel (refereegranskat)abstract A range of biogeochemical methodologies were applied to investigate how aggregation processes affected the phase distribution and mixing of Fe, Si, and organic carbon between the Kalix River and the Bothnic Bay, northernmost Baltic Sea (salinity≤3; the low-salinity zone (LSZ) was stretching over 60 km in the spring). During the dynamic springflood conditions studied, small 238U-234Th disequilibria, low sediment trap fluxes, laboratory mixing experiments, as well as results from an independent two-box, two-dimensional mixing model combine to suggest that no significant removal of Fe, Si, or organic C was occurring in the highly-resolved LSZ. While no conclusions may be drawn based solely on property-salinity plots over narrow salinity ranges, apparently linear graphs for Fe and Si over 3 separate years also suggest minimal removal in this regime. At the same time, size distributions both of elements -from cross-flow ultrafiltration - and of bulk suspended solids - from light scattering (photon correlation spectroscopy [PCS]) - indicated that significant aggregation was taking place.The aggregation-without-significant-settling scenario in this low-salinity mixing regime, with a geochemistry similar to that of neighboring Russian Arctic rivers, is hypothesized to result from a comparatively high organic-to-detrital matter characteristic of the aggregates. While first principles would indeed suggest that decreasing electrostatic repulsion during mixing lead to aggregation, a low specific density of mineral-poor amorphous organic aggregates may lead to transport of these authigenic particles further away from the river mouth. The role of detrital "sinkers" on vertical removal of suspended organic matter is discussed in the wider context of scavenging mechanisms in the ocean.
7.	Karlström, Gunnar, et al. (författare) MOLCAS : a program package for computational chemistry 2003 Ingår i: Computational materials science. - 0927-0256 .- 1879-0801. ; 28:2, s. 222-239 Tidskriftsartikel (refereegranskat)abstract The program system MOLCAS is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase. It contains a number of modern quantum chemical methods for studies of the electronic structure in ground and excited electronic states. A macromolecular environment can be modeled by a combination of quantum chemistry and molecular mechanics. It is further possible to describe a crystalline material using model potentials. Solvent effects can be treated using continuum models or by combining quantum chemical calculations with molecular dynamics or Monte-Carlo simulations. MOLCAS is especially adapted to treat systems with a complex electronic structure, where the simplest quantum chemical models do not work. These features together with the inclusion of relativistic effects makes it possible to treat with good accuracy systems including atoms from the entire periodic system. MOLCAS has effective methods for geometry optimization of equilibria, transition states, conical intersections, etc. This facilitates studies of excited state energy surfaces, spectroscopy, and photochemical processes.
8.	Krogh, Jesper Wisborg, et al. (författare) Molcas programmer’s guide 2003 Rapport (övrigt vetenskapligt/konstnärligt)abstract Abstract is not available
9.	Lindh, Roland, et al. (författare) Multiconfigurational Quantum Chemistry 2016 Bok (refereegranskat)
10.	Nilsson, Madeleine, et al. (författare) Particle shuttling and oxidation capacity of sedimentary organic carbon on the Baltic Sea system scale 2021 Ingår i: Marine Chemistry. - : Elsevier BV. - 0304-4203. ; 232 Tidskriftsartikel (refereegranskat)abstract Continental margin sediments receive most of the particulate organic carbon (POC) deposited on the global seafloor, making them crucial locations in the carbon cycle. However, the complex environments in coastal oceans make it challenging to predict the fate of sedimentary organic carbon (OC) in these areas. Here we use data from 21 sites in the Baltic Sea, representing different biological and physiochemical regimes, to explore controls on sedimentary OC cycling. To this end, we combine in situ measured benthic fluxes of dissolved inorganic carbon (DIC; proxy for OC oxidation) with data on sediment properties. In the Gulf of Bothnia, low sedimentary OC oxidation capacities (yearly DIC flux divided by sedimentary POC inventory) were likely caused by a large fraction of terrestrial material in the POC pool, indicated by low sedimentary chlorophyll a content and high (> 10) carbon:nitrogen ratios. The highest OC oxidation capacities were measured at shallow, permanently oxic sites in the Baltic Proper, where bioturbation likely stimulates OC oxidation. The other sites in the Baltic Proper and all stations in the Gulf of Finland displayed increasing OC oxidation capacities with increasing normalised water depth (station depth divided by maximal depth in the basin). This pattern suggests that substantial quantities of POC are shuttled, through repeated cycles of resuspension-redeposition, from shallow erosion-transport (ET) areas to deep accumulation (A) areas. This interpretation was supported by decreasing sediment age and increasing sedimentary inventories of POC and chlorophyll a with normalised water depth. Our calculations indicate that particle shuttling redistributes almost half of the deposited export production from ET areas to A areas in the Baltic Proper, and that substantial amounts of terrestrial organic material are transported through particle shuttling to the deeper parts of the Gulf of Finland and Gulf of Bothnia. Depositional setting and POC origin can thus be central factors in predicting the distribution and fate of OC in coastal and shelf sediments.
11.	Olsen, Jeppe, et al. (författare) A non-linear approach to configuration interaction: The low-rank CI method (LR CI) 1987 Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 133:2, s. 91-101 Tidskriftsartikel (refereegranskat)abstract An alternative to the linear CI expansion is presented, which is based on the spectral resolution of the double excitation CI coefficients arranged as a symmetric matrix. The resulting energy expression is a quartic function of the new variables, where the double excitation operator is given as T̂2 = ∑IMωI(d̂I)2, where d̂dI is a single excitation operator: d̂I =∑Ia,d̂IiaÊai. Since M is a small number, the number of variables is reduced considerably compared to normal SDCI, with only little loss in accuracy. A program for non-linear CI calculations has been written and is presented with results for H2O and N2. The method can easily be extended to include orbital optimization and cluster terms in the wavefunction, still yielding a fully variational approximation to the Schrödinger equation.
12.	Persson, Bertil R, et al. (författare) Radioactivity exploration from the Arctic to the Antarctic. Part 3. The SWEDARP expedition Oct 1988 – April 1989 2015 Ingår i: Acta Scientiarum Lundensia. - 1651-5013. ; 2015:004, s. 1-17 Tidskriftsartikel (refereegranskat)abstract The Swedish Antarctic Research Expedition named “SWEDARP” was performed during October 1988 through April 1989. The aim of our project was to study the radioactivity in air and water from Gothenburg to the Antarctic. Between Gothenburg and the Equator, the average activity concentration of 7Be in air was 4.3 ± 0.7 mBq/m3. The activity concentration of 7Be in the South Atlantic down to Antarctica varied between 1.3 and 1.7 with an average of 1.5 ± 0.8 mBq/m3. The average activity concentration of 210Pb in air during autumn 1988 on the route Gothenburg- Montevideo was about 290±270 micro-Bq/m3 and on the return in spring 1989 it was about 230±140 micro-Bq/m3. At the Equator, the average activity concentration of 210Pb in November 1988 was about 630±170 and in April 1989 about 260±210 microBq/m3. In the South Atlantic down to Antarctica during February-March 1989, the activity concentration of 210Pb varied between 11 and 58 micro-Bq/m3. The average activity concentration of 210Po in air during the route Gothenburg- Montevideo in 1988 was about 63±58, and on the return, it was about 60±44 The Swedish Antarctic Research Expedition named “SWEDARP” was performed during October 1988 through April 1989. The aim of our project was to study the radioactivity in air and water from Gothenburg to the Antarctic. Between Gothenburg and the Equator, the average activity concentration of 7Be in air was 4.3 ± 0.7 mBq/m3. The activity concentration of 7Be in the South Atlantic down to Antarctica varied between 1.3 and 1.7 with an average of 1.5 ± 0.8 mBq/m3. The average activity concentration of 210Pb in air during autumn 1988 on the route Gothenburg- Montevideo was about 290±270 micro-Bq/m3 and on the return in spring 1989 it was about 230±140 micro-Bq/m3. At the Equator, the average activity concentration of 210Pb in November 1988 was about 630±170 and in April 1989 about 260±210 microBq/m3. In the South Atlantic down to Antarctica during February-March 1989, the activity concentration of 210Pb varied between 11 and 58 micro-Bq/m3. The average activity concentration of 210Po in air during the route Gothenburg- Montevideo in 1988 was about 63±58, and on the return, it was about 60±44 micro-Bq/m3. At the Equator, the average activity concentration in Nov 1988 was about 132±45, and in April 1989 about 70±60 micro-Bq/m3. The activity concentration of 210Po in the South Atlantic down to Antarctica during February-March 1989 varied between 6 and 14 micro-Bq/m3. The inventory (Bq.m-2) of various deposited ratio nuclides, measured in moss, lichen, soil and lake sediments was: 280 ±110 for 210Pb (excess); 155 ± 95 for 137Cs, 4.6 ± 2.6 for 239+240Pu, 1.6 ± 1.0 for 241Am and, 0.95± 0.5 for 238Pu. 137Cs activity concentration (Bq.m-3) in surface waters samples along the route of the SWEDARP expedition was about 3 Bq.m-3 above 20 °N , decreased to about 2 Bq.m-3 between 20 °N and 40 °S where it decrease to about 1 Bq.m-3 , and at 55 °S (e) there is a further decrease to about 0.3 Bq.m-3. Radio-Caesium, which originates from atmospheric nuclear weapons tests carried out in the late 1950's and the early 1960's shows a long residence time in surface waters of the North and South Atlantic Oceans with half-time, corrected for physical decay estimated to be more than bout 100 years. Concentration factor for 137Cs estimated to 15000 for fish in the Antarctic is much higher than the value of 500 given by The IAEA 1985. Concentration factors for MacroAlgea/Water, was found to be about 1800 in the Antarctic compared to 100 the Arctic. The 239+240Pu activity concentrations in the surface water was about 8 mBq.m-3 in the latitude band 5°-25 °N , about 3 mBq.m-3 in the latitude band 25-5 °N; and about 1,5 mBq.m-3 in the latitude band 0 °S-60 °S. Plutonlum-238 activity was measured in a few water samples from the southern hemisphere with activity ratio of 238Pu to 239+240Pu in the range of 0.14-0.22. Plutonium isotopes 239+240Pu from atmospheric nuclear weapons tests has a low half-life of 7-8 years due to the higher affinity to sinking particles for Pu than Cs. In the southern hemisphere, 238Pu was found as the result of the 1964 burn-up of a satellite in the atmosphere over the Mozambique Channel. The Average activity concentrations (Bq/kgdw,) of 137Cs are in flesh of seals 2.5, penguins 0.2 and, fish 2.5 in liver of seals 0.6 and penguins 0.7 and in kidneys of seals 0.5. The Average activity concentrations (Bq/kgdw) of 210Po are in flesh of seals 8, penguins 4 and, fish 7, in liver of seals 110 and penguins 43 and, fish 5, and in kidneys of seals 91 and of penguins 43. The Average activity concentrations (Bq/kgdw,) of 210Pb are in flesh of seals 0,3, penguins 0,2, and fish 0.6, in liver of seals 4 and penguins 1 and, fish 1, and in kidneys of seals 1 and of penguins 1. The Average activity concentration of 137Cs in samples of Krill is about 1.7 Bq/kgdw of 210Po and 210Pb are in samples of Amphipods, 87 and 1.4 Bq/kgdw respectively. Radio-Caesium, which originates from atmospheric nuclear weapons tests carried out in the late 1950's and the early 1960's shows a long residence time in surface waters of the North and South Atlantic Oceans with half-time, corrected for physical decay estimated to be more than bout 100 years. Plutonium isotopes 239+240Pu from atmospheric nuclear weapons tests has a low half-life of 7-8 years due to the higher affinity to sinking particles for Pu than Cs. In the southern hemisphere, 238Pu was found as the result of the 1964 burn-up of a satellite in the atmosphere over the Mozambique Channel.Bq/m3. At the Equator, the average activity concentration in Nov 1988 was about 132±45, and in April 1989 about 70±60 micro-Bq/m3. The activity concentration of 210Po in the South Atlantic down to Antarctica during February-March 1989 varied between 6 and 14 micro-Bq/m3. The inventory (Bq.m-2) of various deposited ratio nuclides, measured in moss, lichen, soil and lake sediments was: 280 ±110 for 210Pb (excess); 155 ± 95 for 137Cs, 4.6 ± 2.6 for 239+240Pu, 1.6 ± 1.0 for 241Am and, 0.95± 0.5 for 238Pu. 137Cs activity concentration (Bq.m-3) in surface waters samples along the route of the SWEDARP expedition was about 3 Bq.m-3 above 20 °N , decreased to about 2 Bq.m-3 between 20 °N and 40 °S where it decrease to about 1 Bq.m-3 , and at 55 °S (e) there is a further decrease to about 0.3 Bq.m-3. Radio-Caesium, which originates from atmospheric nuclear weapons tests carried out in the late 1950's and the early 1960's shows a long residence time in surface waters of the North and South Atlantic Oceans with half-time, corrected for physical decay estimated to be more than bout 100 years. Concentration factor for 137Cs estimated to 15000 for fish in the Antarctic is much higher than the value of 500 given by The IAEA 1985. Concentration factors for MacroAlgea/Water, was found to be about 1800 in the Antarctic compared to 100 the Arctic. The 239+240Pu activity concentrations in the surface water was about 8 mBq.m-3 in the latitude band 5°-25 °N , about 3 mBq.m-3 in the latitude band 25-5 °N; and about 1,5 mBq.m-3 in the latitude band 0 °S-60 °S. Plutonlum-238 activity was measured in a few water samples from the southern hemisphere with activity ratio of 238Pu to 239+240Pu in the range of 0.14-0.22. Plutonium isotopes 239+240Pu from atmospheric nuclear weapons tests has a low half-life of 7-8 years due to the higher affinity to sinking particles for Pu than Cs. In the southern hemisphere, 238Pu was found as the result of the 1964 burn-up of a satellite in the atmosphere over the Mozambique Channel. The Average activity concentrations (Bq/kgdw,) of 137Cs are in flesh of seals 2.5, penguins 0.2 and, fish 2.5 in liver of seals 0.6 and penguins 0.7 and in kidneys of seals 0.5. The Average activity concentrations (Bq/kgdw) of 210Po are in flesh of seals 8, penguins 4 and, fish 7, in liver of seals 110 and penguins 43 and, fish 5, and in kidneys of seals 91 and of penguins 43. The Average activity concentrations (Bq/kgdw,) of 210Pb are in flesh of seals 0,3, penguins 0,2, and fish 0.6, in liver of seals 4 and penguins 1 and, fish 1, and in kidneys of seals 1 and of penguins 1. The Average activity concentration of 137Cs in samples of Krill is about 1.7 Bq/kgdw of 210Po and 210Pb are in samples of Amphipods, 87 and 1.4 Bq/kgdw respectively. Radio-Caesium, which originates from atmospheric nuclear weapons tests carried out in the late 1950's and the early 1960's shows a long residence time in surface waters of the North and South Atlantic Oceans with half-time, corrected for physical decay estimated to be more than bout 100 years. Plutonium isotopes 239+240Pu from atmospheric nuclear weapons tests has a low half-life of 7-8 years due to the higher affinity to sinking particles for Pu than Cs. In the southern hemisphere, 238Pu was found as the result of the 1964 burn-up of a satellite in the atmosphere over the Mozambique Channel.
13.	Roos, Björn, et al. (författare) Main group atoms and dimers studied with a new relativistic ANO basis set 2004 Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 108:15, s. 2851-2858 Tidskriftsartikel (refereegranskat)abstract New basis sets of the atomic natural orbital (ANO) type have been developed for the main group and rare gas atoms. The ANO’s have been obtained from the average density matrix of the ground and lowest excited states of the atom, the positive and negative ions, and the dimer at its equilibrium geometry. Scalar relativistic effects are included through the use of a Douglas-Kroll Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second-order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of ionization energies, electron affinities, and excitation energies for all atoms and the ground-state potentials for the dimers. These calculations include spin-orbit coupling using the RASSCF State Interaction (RASSI-SO) method. The spin-orbit splitting for the lowest atomic term is reproduced with an accuracy of better than 0.05 eV, except for row 5, where it is 0.15 eV. Ionization energies and electron affinities have an accuracy better than 0.2 eV, and atomic polarizabilities for the spherical atoms are computed with errors smaller than 2.5%. Computed bond energies for the dimers are accurate to better than 0.15 eV in most cases (the dimers for row 5 excluded).
14.	Roos, Björn, et al. (författare) New relativistic ANO basis sets for actinide atoms 2005 Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 409:4-6, s. 295-299 Tidskriftsartikel (refereegranskat)abstract New basis sets of the atomic natural orbital (ANO) type have been developed for the actinide atoms Ac-Cm. The ANOs have been obtained from the average density matrix of the ground and lowest excited states of the atom, the positive ions, and the atom in a electric field. Scalar relativistic effects are included through the use of a Douglas-Kroll-Hess Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of ionization energies and some excitation energies. Computed ionization energies have an accuracy better than 0.2 eV in most cases. The lowest multiplet levels have been computed. These calculations include spin-orbit coupling using a variation-perturbation approach. The atomic polarizability of the spherically symmetric americium atom has been computed to be 116 au(3).
15.	Roos, Björn, et al. (författare) New relativistic ANO basis sets for transition metal atoms 2005 Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 109:29, s. 6575-6579 Tidskriftsartikel (refereegranskat)abstract New basis sets of the atomic natural orbital (ANO) type have been developed for the first, second, and third row transition metal atoms. The ANOs have been obtained from the average density matrix of the ground and lowest excited states of the atom, the positive and negative ions, and the atom in an electric field. Scalar relativistic effects are included through the use of a Douglas-Kroll-Hess Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of ionization energies, electron affinities, and excitation energies for all atoms and polarizabilities for spherically symmetric atoms. These calculations include spin-orbit coupling using a variation-perturbation approach. Computed ionization energies have an accuracy better than 0.2 eV in most cases. The accuracy of computed electron affinities is the same except in cases where the experimental values are smaller than 0.5 eV. Accurate results are obtained for the polarizabilities of atoms with spherical symmetry. Multiplet levels are presented for some of the third row transition metals.
16.	Roos, Björn, et al. (författare) New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3 2008 Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 112:45, s. 11431-11435 Tidskriftsartikel (refereegranskat)abstract New basis sets of the atomic natural orbital (ANO) type have been developed for the lanthanide atoms La-Lu. The ANOs have been obtained from the average density matrix of the ground and lowest excited states of the atom, the positive ions, and the atom in an electric field. Scalar relativistic effects are included through the use of a Douglas-Kroll-Hess Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second-order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of ionization energies and some excitation energies. Computed ionization energies have an accuracy better than 0.1 eV in most cases. Two molecular applications are inluded as illustration: the cerium diatom and the LuF3 molecule. In both cases it is shown that 4f orbitals are not involved in the chemical bond in contrast to an earlier claim for the latter molecule.
17.	Roos, Elin, et al. (författare) Amyotrophic Lateral Sclerosis After Exposure to Manganese from Traditional Medicine Procedures in Kenya 2021 Ingår i: Biological Trace Element Research. - : Springer Science and Business Media LLC. - 0163-4984 .- 1559-0720. ; 199, s. 3618-3624 Tidskriftsartikel (refereegranskat)abstract Amyotrophic lateral sclerosis (ALS) is a fatal neurodegenerative disease characterized by motor neuron loss and widespread muscular atrophy. Despite intensive investigations on genetic and environmental factors, the cause of ALS remains unknown. Recent data suggest a role for metal exposures in ALS causation. In this study we present a patient who developed ALS after a traditional medical procedure in Kenya. The procedure involved insertion of a black metal powder into several subcutaneous cuts in the lower back. Four months later, general muscle weakness developed. Clinical and electrophysiological examinations detected widespread denervation consistent with ALS. The patient died from respiratory failure less than a year after the procedure. Scanning electron microscopy and X-ray diffraction analyses identified the black powder as potassium permanganate (KMnO4). A causative relationship between the systemic exposure to KMnO4 and ALS development can be suspected, especially as manganese is a well-known neurotoxicant previously found to be elevated in cerebrospinal fluid from ALS patients. Manganese neurotoxicity and exposure routes conveying this toxicity deserve further attention.
18.	Ståhl, H., et al. (författare) Factors influencing organic carbon recycling and burial in Skagerrak sediments 2004 Ingår i: Journal of Marine Research. - : Journal of Marine Research/Yale. - 0022-2402 .- 1543-9542. ; 62:6, s. 867-907 Tidskriftsartikel (refereegranskat)abstract Different factors influencing recycling and burial rates of organic carbon (OC) were investigated in the continental margin sediments of the Skagerrak (NE North Sea). Two different areas, one in the southern and one in the northeastern part of the Skagerrak were visited shortly after a spring bloom (March 1999) and in late summer (August 2000). Results suggested that: (1) Organic carbon oxidation rates (C-ox) (2.2-18 mmol Cm-2 d(-1)) were generally larger than the O-2 uptake rates (1.9-25 mmol m(-2) d(-1)). Both rates were measured in situ using a benthic lander. A mean apparent respiration ratio (C-ox:O-2corr) of 1.3 +/- 0.5 was found, indicating some long-term burial of reduced inorganic substances in these sediments. Measured O-2, fluxes increased linearly with increasing C-ox rates during the late summer cruise but not on the, early spring cruise, indicating a temporal uncoupling of anaerobic mineralization and reoxidation of reduced substances. (2) Dissolved organic carbon (DOC) fluxes (0.2-1.0 mmol Cm-2 d(-1)) constituted 3-10% of the C-ox rates and were positively correlated with the latter, implying that net DOC production rates were proportional to the overall sediment OC remineralization rates. (3) Chlorophyll a (Chl-a) concentrations in the sediment were significantly higher in early spring compared to late summer. The measured C-ox rates, but not O-2 fluxes, showed a strong positive correlation with the Chl-a inventories in the top 3 cm of the sediment. (4) Although no relationship was found between the benthic fluxes and the macrofaunal biomass in the chambers, total in situ measured dissolved inorganic carbon (C-T) fluxes were 1-5.4 times higher than diffusive mediated C-T fluxes, indicating that macrofauna have a significant impact on benthic exchange rates of OC remineralization products in Skagerrak sediments. (5) OC burial fluxes were generally higher in northeastern Skagerrak than in the southern part. The same pattern was observed for burial efficiencies, with annual means of similar to62% and similar to43% for the two areas respectively. (6) On a basin-wide scale, there was a significant positive linear correlation between the burial efficiencies and sediment accumulation rates. (7) The calculated particulate organic carbon (POC) deposition, from benthic flux and burial measurements, was only 24-78% of the sediment trap measured POC deposition, indicating a strong near-bottom lateral transport and resuspension of POC. (8) A larger fraction of the laterally advected material of lower quality seemed to settle in the northeastern Skagerrak rather than in the southern Skagerrak. (9) Skagerrak sediments, especially in the northeastern part, act as an efficient net sink for organic carbon, even in a global continental margin context.
19.	Viktorsson, Lena, 1980, et al. (författare) Recycling and burial of phosphorus in sediments of an anoxic fjord - The By Fjord, western Sweden 2013 Ingår i: Journal of Marine Research. - : Journal of Marine Research/Yale. - 0022-2402 .- 1543-9542. ; 71:5, s. 351-374 Tidskriftsartikel (refereegranskat)abstract Recycling and burial of sediment phosphorus were studied in the By Fjord, western Sweden, during the years 2009 to 2010 using autonomous benthic landers and sediment sampling. The By Fjord is a small fjord with a shallow sill at its narrow mouth, which limits water exchange of the fjord’s basin water. The water in the basin is exchanged only every 3 to 5 years and the water below sill level is anoxic or sulfidic between water renewals. Five sites were examined in the By Fjord; three shallow sites above the sill level with oxic bottom waters and two deeper sites with anoxic bottom waters. Contents of sediment organic carbon and total nitrogen were higher at deep stations when compared to shallow stations, whereas the contents of sediment inorganic P was higher, and sediment organic P generally lower, at shallow than at deep stations both in surficial and buried sediment. One shallow oxic site and one deep anoxic site were also examined in the adjacent Koljo Fjord having similar characteristics as the By Fjord. In situ measurements of benthic fluxes of dissolved inorganic phosphorus (DIP) showed that the fluxes from sediments with oxic overlying water (0.05–0.23 mmol m−2 d−1) were much lower than fluxes from sediments with anoxic overlying water (1.25–2.26 mmol m−2 d−1). The DIP flux increased with increasing flux of dissolved inorganic carbon (DIC) not only at anoxic but also at oxic bottoms, which is different from observations in brackish water environments. The average ratio between the DIC and DIP fluxes at oxic bottoms was almost 10 times higher than the Redfield C:P ratio indicating partial immobilization of P in oxic sediments. In contrast, the C:P ratio in fluxes was on average 1.5 times lower than Redfield at the anoxic bottoms. The benthic fluxes from anoxic bottoms were P rich not only in relation to C, but also to N. The low C:P flux ratio at anoxic sites coincided with a ≈ 2.5 times higher than Redfield C:P ratio of organic matter in the sediment solid phase clearly suggesting preferential regeneration of P at anoxic bottoms. Burial of inorganic P was higher than organic P burial at both anoxic and oxic sites; the former made up 59 to 60% of the total P burial at the deep anoxic stations, and 80% at the main shallow oxic station. The burial efficiency for organic P at anoxic bottoms was estimated to be only 1 to 3%, which indicates extremely efficient recycling of deposited organic P under anoxic conditions in this fjord environment.
20.	Aad, G., et al. (författare) Constraints on new phenomena via Higgs boson couplings and invisible decays with the ATLAS detector 2015 Ingår i: Journal of High Energy Physics. - : Springer. - 1029-8479 .- 1126-6708. ; :11 Tidskriftsartikel (refereegranskat)
21.	Aaseth, Jan, et al. (författare) Treatment strategies in Alzheimers disease: a review with focus on selenium supplementation 2016 Ingår i: Biometals. - : SPRINGER. - 0966-0844 .- 1572-8773. ; 29:5, s. 827-839 Tidskriftsartikel (refereegranskat)abstract Alzheimers disease (AD) is a neurodegenerative disorder presenting one of the biggest healthcare challenges in developed countries. No effective treatment exists. In recent years the main focus of AD research has been on the amyloid hypothesis, which postulates that extracellular precipitates of beta amyloid (A beta) derived from amyloid precursor protein (APP) are responsible for the cognitive impairment seen in AD. Treatment strategies have been to reduce A beta production through inhibition of enzymes responsible for its formation, or to promote resolution of existing cerebral A beta plaques. However, these approaches have failed to demonstrate significant cognitive improvements. Intracellular rather than extracellular events may be fundamental in AD pathogenesis. Selenate is a potent inhibitor of tau hyperphosphorylation, a critical step in the formation of neurofibrillary tangles. Some selenium (Se) compounds e.g. selenoprotein P also appear to protect APP against excessive copper and iron deposition. Selenoproteins show anti-inflammatory properties, and protect microtubules in the neuronal cytoskeleton. Optimal function of these selenoenzymes requires higher Se intake than what is common in Europe and also higher intake than traditionally recommended. Supplementary treatment with N-acetylcysteine increases levels of the antioxidative cofactor glutathione and can mediate adjuvant protection. The present review discusses the role of Se in AD treatment and suggests strategies for AD prevention by optimizing selenium intake, in accordance with the metal dysregulation hypothesis. This includes in particular secondary prevention by selenium supplementation to elderly with mild cognitive impairment.
22.	Adman, Per, et al. (författare) 171 forskare: ”Vi vuxna bör också klimatprotestera” 2019 Ingår i: Dagens nyheter (DN debatt). - Stockholm. - 1101-2447. Tidskriftsartikel (populärvet., debatt m.m.)abstract DN DEBATT 26/9. Vuxna bör följa uppmaningen från ungdomarna i Fridays for future-rörelsen och protestera eftersom det politiska ledarskapet är otillräckligt. Omfattande och långvariga påtryckningar från hela samhället behövs för att få de politiskt ansvariga att utöva det ledarskap som klimatkrisen kräver, skriver 171 forskare i samhällsvetenskap och humaniora.
23.	Aquilante, Francesco, et al. (författare) Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2) : application to the spin-state energetics of Co-III(diiminato)(NPh). 2008 Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 4:5, s. 694-702 Tidskriftsartikel (refereegranskat)abstract The electronic structure and low-lying electronic states of a Co-III(diiminato)(NPh) complex have been studied using mulficonfigurational wave function theory (CASSCF/CASPT2) The results have been compared to those obtained with density functional theory. The best agreement with ab initio results is obtained with a modified B3LYP functional containing a reduced amount (15%) of Hartree-Fock exchange. A relativistic basis set with 869 functions has been employed in the most extensive ab initio calculations, where a Cholesky decomposition technique was used to overcome problems arising from the large size of the two-electron integral matrix. It is shown that this approximation reproduces results obtained with the full integral set to a high accuracy, thus opening the possibility to use this approach to perform multiconfigurational wave-function-based quantum chemistry on much larger systems relative to what has been possible until now.
24.	Aquilante, Francesco, et al. (författare) Software news and update MOLCAS 7 : The Next Generation 2010 Ingår i: Journal of Computational Chemistry. - : Wiley. - 0192-8651 .- 1096-987X. ; 31:1, s. 224-247 Forskningsöversikt (refereegranskat)abstract Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented in this report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two-electron integrals and in the generation of so-called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self-consistent field, density functional theory, 2nd order perturbation theory, complete-active space self-consistent field multiconfigurational reference 2nd order perturbation theory, and coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas-Kroll-Hess transformation for one-component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so-called picture-change-free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies.
25.	Bate, Stephen, et al. (författare) Pottery versus sediment : Optically stimulated luminescence dating of the Neolithic Vinca culture, Serbia 2017 Ingår i: Quaternary International. - : Elsevier BV. - 1040-6182 .- 1873-4553. ; 429, s. 45-53 Tidskriftsartikel (refereegranskat)abstract Optically stimulated luminescence (OSL) dating was applied to the Neolithic Vinca culture's type-site, Vinca Belo-Brdo, to establish best protocols for routine luminescence dating of similar Holocene sites, critical in understanding Neolithic to Chalcolithic cultural development. Equivalent dose (De) values were investigated for sediment samples using 63-90 mm grains on large and small aliquots, and single-grain laser luminescence (SGLL), and for pottery samples using large aliquots of 4-11 mm grains. The effects of changing water content and the different techniques available to establish radionuclide concentration were explored for their impacts on dose rate (Dr) estimates. Ages for two pottery samples of 6.74 +/- 0.37 ka and 7.04 +/- 0.47 ka are in line with the existing AMS radiocarbon chronology for the site and are regarded as the best dates available. Sediment samples at Vinca show poor signal strength, and the uncertainty over past water content, in addition to the possibility of mixing and/or partial bleaching of the quartz, means that we do not recommend the use of sediment-derived ages at complex archaeological sites such as Vinca. OSL dating of fired pottery however, presents a powerful tool for generating independent chronologies at archaeological sites as well as providing additional constraints for Bayesian age models.
26.	Berntsson, Elina, et al. (författare) Characterization of Uranyl (UO22+) Ion Binding to Amyloid Beta (Aβ) Peptides : Effects on Aβ Structure and Aggregation 2023 Ingår i: ACS Chemical Neuroscience. - 1948-7193. ; 14:15, s. 2618-2633 Tidskriftsartikel (refereegranskat)abstract Uranium (U) is naturally present in ambient air, water, and soil, and depleted uranium (DU) is released into the environment via industrial and military activities. While the radiological damage from U is rather well understood, less is known about the chemical damage mechanisms, which dominate in DU. Heavy metal exposure is associated with numerous health conditions, including Alzheimer’s disease (AD), the most prevalent age-related cause of dementia. The pathological hallmark of AD is the deposition of amyloid plaques, consisting mainly of amyloid-β (Aβ) peptides aggregated into amyloid fibrils in the brain. However, the toxic species in AD are likely oligomeric Aβ aggregates. Exposure to heavy metals such as Cd, Hg, Mn, and Pb is known to increase Aβ production, and these metals bind to Aβ peptides and modulate their aggregation. The possible effects of U in AD pathology have been sparsely studied. Here, we use biophysical techniques to study in vitro interactions between Aβ peptides and uranyl ions, UO22+, of DU. We show for the first time that uranyl ions bind to Aβ peptides with affinities in the micromolar range, induce structural changes in Aβ monomers and oligomers, and inhibit Aβ fibrillization. This suggests a possible link between AD and U exposure, which could be further explored by cell, animal, and epidemiological studies. General toxic mechanisms of uranyl ions could be modulation of protein folding, misfolding, and aggregation.
27.	Berntsson, Elina, et al. (författare) Lithium ions display weak interaction with amyloid-beta (Aβ) peptides and have minor effects on their aggregation 2021 Ingår i: Acta Biochimica Polonica. - : Polskie Towarzystwo Biochemiczne (Polish Biochemical Society). - 0001-527X .- 1734-154X. ; 68:2, s. 169-179 Tidskriftsartikel (refereegranskat)abstract Alzheimer’s disease (AD) is an incurable disease and the main cause of age-related dementia worldwide, despite decades of research. Treatment of AD with lithium (Li) has shown promising results, but the underlying mechanism is unclear. The pathological hallmark of AD brains is deposition of amyloid plaques, consisting mainly of amyloid-β (Aβ) peptides aggregated into amyloid fibrils. The plaques contain also metal ions of e.g. Cu, Fe, and Zn, and such ions are known to interact with Aβ peptides and modulate their aggregation and toxicity. The interactions between Aβ peptides and Li+ions have however not been well investigated. Here, we use a range of biophysical techniques to characterize in vitro interactions between Aβ peptides and Li+ions. We show that Li+ions display weak and non-specific interactions with Aβ peptides, and have minor effects on Aβ aggregation. These results indicate that possible beneficial effects of Li on AD pathology are not likely caused by direct interactions between Aβ peptides and Li+ions.
28.	Berntsson, Elina, et al. (författare) Mercury Ion Binding to Apolipoprotein E Variants ApoE2, ApoE3, and ApoE4 : Similar Binding Affinities but Different Structure Induction Effects 2022 Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:33, s. 28924-28931 Tidskriftsartikel (refereegranskat)abstract Mercury intoxication typically produces more severe outcomes in people with the APOE-ε4 gene, which codes for the ApoE4 variant of apolipoprotein E, compared to individuals with the APOE-ε2 and APOE-ε3 genes. Why the APOE-ε4 allele is a risk factor in mercury exposure remains unknown. One proposed possibility is that the ApoE protein could be involved in clearing of heavy metals, where the ApoE4 protein might perform this task worse than the ApoE2 and ApoE3 variants. Here, we used fluorescence and circular dichroism spectroscopies to characterize the in vitro interactions of the three different ApoE variants with Hg(I) and Hg(II) ions. Hg(I) ions displayed weak binding to all ApoE variants and induced virtually no structural changes. Thus, Hg(I) ions appear to have no biologically relevant interactions with the ApoE protein. Hg(II) ions displayed stronger and very similar binding affinities for all three ApoE isoforms, with KD values of 4.6 μM for ApoE2, 4.9 μM for ApoE3, and 4.3 μM for ApoE4. Binding of Hg(II) ions also induced changes in ApoE superhelicity, that is, altered coil–coil interactions, which might modify the protein function. As these structural changes were most pronounced in the ApoE4 protein, they could be related to the APOE-ε4 gene being a risk factor in mercury toxicity.
29.	Berntsson, Elina, et al. (författare) Residue-specific binding of Ni(II) ions influences the structure and aggregation of amyloid beta (Aβ) peptides 2023 Ingår i: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 13:1 Tidskriftsartikel (refereegranskat)abstract Alzheimer's disease (AD) is the most common cause of dementia worldwide. AD brains display deposits of insoluble amyloid plaques consisting mainly of aggregated amyloid-β (Aβ) peptides, and Aβ oligomers are likely a toxic species in AD pathology. AD patients display altered metal homeostasis, and AD plaques show elevated concentrations of metals such as Cu, Fe, and Zn. Yet, the metal chemistry in AD pathology remains unclear. Ni(II) ions are known to interact with Aβ peptides, but the nature and effects of such interactions are unknown. Here, we use numerous biophysical methods-mainly spectroscopy and imaging techniques-to characterize Aβ/Ni(II) interactions in vitro, for different Aβ variants: Aβ(1-40), Aβ(1-40)(H6A, H13A, H14A), Aβ(4-40), and Aβ(1-42). We show for the first time that Ni(II) ions display specific binding to the N-terminal segment of full-length Aβ monomers. Equimolar amounts of Ni(II) ions retard Aβ aggregation and direct it towards non-structured aggregates. The His6, His13, and His14 residues are implicated as binding ligands, and the Ni(II)·Aβ binding affinity is in the low µM range. The redox-active Ni(II) ions induce formation of dityrosine cross-links via redox chemistry, thereby creating covalent Aβ dimers. In aqueous buffer Ni(II) ions promote formation of beta sheet structure in Aβ monomers, while in a membrane-mimicking environment (SDS micelles) coil-coil helix interactions appear to be induced. For SDS-stabilized Aβ oligomers, Ni(II) ions direct the oligomers towards larger sizes and more diverse (heterogeneous) populations. All of these structural rearrangements may be relevant for the Aβ aggregation processes that are involved in AD brain pathology.
30.	Bogart och Betel : texter om film och religion 2008 Samlingsverk (redaktörskap) (övrigt vetenskapligt/konstnärligt)
31.	Botero Vega, Carlos Alberto, et al. (författare) Additive Manufacturing of a Cold-Work Tool Steel using Electron Beam Melting 2020 Ingår i: Steel Research International. - : Wiley. - 1611-3683 .- 1869-344X. ; 19:5, s. 1-6 Tidskriftsartikel (refereegranskat)abstract Metal additive manufacturing (AM) is on its way to industrialization. One of the most promising techniques within this field, electron beam melting (EBM), is nowadays used mostly for the fabrication of high‐performance Ti‐based alloy components for the aerospace and medical industry. Among the industrial applications envisioned for the future of EBM, the fabrication of high carbon steels for the tooling industry is of great interest. In this context, the process windows for dense and crack‐free specimens for a highly alloyed (Cr–Mo–V) cold‐work steel powder are presented in this article. High‐solidification rates during EBM processing lead to very fine and homogeneous microstructures. The influence of process parameters on the resulting microstructure and the chemical composition is investigated. In addition, preliminary results show very promising mechanical properties regarding the as‐built and heat‐treated microstructure of the obtained material.
32.	Botero Vega, Carlos Alberto, et al. (författare) Nanoindentation: a suitable tool in metal Additive Manufacturing 2018 Konferensbidrag (refereegranskat)
33.	Brandt, Jonathan, et al. (författare) Single postoperative infusion of zoledronic acid to improve patient-reported outcome after hip or knee replacement : study protocol for a randomised, controlled, double-blinded clinical trial 2020 Ingår i: BMJ Open. - : BMJ. - 2044-6055. ; 10:9 Tidskriftsartikel (refereegranskat)abstract INTRODUCTION: In Sweden, roughly 3000 patients are reoperated each year due to pain and loss of function related to a loosened hip or knee prosthesis. These reoperations are strenuous for the patient, technically demanding and costly for the healthcare system. Any such reoperation that can be prevented would be of great benefit. Bisphosphonates are drugs that inhibit osteoclast function. Several clinical trials suggest that bisphosphonates lead to improved implant fixation and one small study even indicates better functional outcome. Furthermore, in epidemiological studies, bisphosphonates have been shown to decrease the rate of revision for aseptic loosening by half. Thus, there are several indirect indications that bisphosphonates could improve patient-reported outcome, but no firm evidence. METHODS AND ANALYSIS: This is a pragmatic randomised, placebo-controlled, double-blinded, academic clinical trial of a single postoperative dose of zoledronic acid, in patients younger than 80 years undergoing primary total hip or knee replacement for osteoarthritis. Participants will be recruited from two orthopaedic departments. All surgeries will be performed, and study drugs given at Motala Hospital, Sweden. The primary endpoint is to investigate between-group differences in the Hip dysfunction and Osteoarthritis Outcome Score and the Knee injury and Osteoarthritis Outcome Score at 3-year follow-up. Secondary outcomes will be investigated at 1 year, 3 years and 6 years, and stratified for hip and knee implants. These secondary endpoints are supportive, exploratory or explanatory. A total of 1000 patients will be included in the study. ETHICS AND DISSEMINATION: The study has been approved by the Regional Ethical Review Board in Linköping (DNR 2015/286-31). The study will be reported in accordance with the Consolidated Standards of Reporting Trials statement for pharmacological trials. The results will be submitted for publication in peer-reviewed academic journals and disseminated to patient organisations and the media. TRIAL REGISTRATION NUMBER: EudraCT: No 2015-001200-55; Pre-results.
34.	Brynda, M, et al. (författare) A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry 2006 Ingår i: Angewandte Chemie (International edition). - : Wiley. - 1521-3773. ; 45:23, s. 3804-3807 Tidskriftsartikel (refereegranskat)
35.	Bröder, Lisa, et al. (författare) Historical records of organic matter supply and degradation status in the East Siberian Sea 2016 Ingår i: Organic Geochemistry. - : Elsevier BV. - 0146-6380 .- 1873-5290. ; 91, s. 16-30 Tidskriftsartikel (refereegranskat)abstract Destabilization and degradation of permafrost carbon in the Arctic regions could constitute a positive feedback to climate change. A better understanding of its fate upon discharge to the Arctic shelf is therefore needed. In this study, bulk carbon isotopes as well as terrigenous and marine biomarkers were used to construct two centennial records in the East Siberian Sea. Differences in topsoil and Pleistocene Ice Complex Deposit permafrost concentrations, modeled using delta C-13 and Delta C-14, were larger between inner and outer shelf than the changes over time. Similarly, lignin-derived phenol and cutin acid concentrations differed by a factor of ten between the two stations, but did not change significantly over time, consistent with the dual-carbon isotope model. High molecular weight (HMW) n-alkane and n-alkanoic acid concentrations displayed a smaller difference between the two stations (factor of 3-6). By contrast, the fraction for marine OC drastically decreased during burial with a half-life of 19-27 years. Vegetation and degradation proxies suggested supply of highly degraded gymnosperm wood tissues. Lipid Carbon Preference Index (CPI) values indicated more extensively degraded HMW n-alkanes on the outer shelf with no change over time, whereas n-alkanoic acids appeared to be less degraded toward the core top with no large differences between the stations. Taken together, our results show larger across-shelf changes than down-core trends. Further investigation is required to establish whether the observed spatial differences are due to different sources for the two depositional settings or, alternatively, a consequence of hydrodynamic sorting combined with selective degradation during cross-shelf transport.
36.	Carlbring, Per, et al. (författare) A randomized controlled trial of Internet-based CBT for perfectionism including an investigation of outcome predictors 2017 Ingår i: Program Book. ; , s. 128-128 Konferensbidrag (refereegranskat)abstract Being highly attentive to details can be a positive feature. However, for some individuals, perfectionism can lead to distress and is associated with many psychiatric disorders. Cognitive behavior therapy has been shown to yield many benefits for those experiencing problems with perfectionism, but the access to evidence-based care is limited. The current study investigated the efficacy of guided Internet-based Cognitive Behavior Therapy (ICBT) and predictors of treatment outcome. In total, 156 individuals were included and randomized to an eight-week treatment or wait-list control. Self-report measures of perfectionism, depression, anxiety, self-criticism, self-compassion, and quality of life were distributed during screening and at post-treatment. Intention-to-treat were used for all statistical analyses. Moderate to large between-group effect sizes were obtained for the primary outcome measures, Frost Multidimensional Perfectionism Scale, subscales Concerns over Mistakes and Personal Standards, Cohen’s d = 0.68-1.00, 95% Confidence Interval (CI) [0.36-1.33], with 35 (44.9%) of the patients in treatment being improved. Predictors were also explored, but none were related to treatment outcome. In sum, guided ICBT can be helpful for addressing problems with clinical perfectionism, but research of its long-term benefits is warranted.
37.	Celemín, Enrique, et al. (författare) Evolutionary history and seascape genomics of Harbour porpoises (Phocoena phocoena) across environmental gradients in the North Atlantic and adjacent waters 2023 Ingår i: Molecular Ecology Resources. - 1755-098X .- 1755-0998. Tidskriftsartikel (refereegranskat)abstract The Harbour porpoise (Phocoena phocoena) is a highly mobile cetacean species primarily occurring in coastal and shelf waters across the Northern hemisphere. It inhabits heterogeneous seascapes broadly varying in salinity and temperature. Here, we produced 74 whole genomes at intermediate coverage to study Harbour porpoise's evolutionary history and investigate the role of local adaptation in the diversification into subspecies and populations. We identified ~6 million high quality SNPs sampled at eight localities across the North Atlantic and adjacent waters, which we used for population structure, demographic and genotype–environment association analyses. Our results suggest a genetic differentiation between three subspecies (P.p. relicta, P.p. phocoena and P.p. meridionalis), and three distinct populations within P.p. phocoena: Atlantic, Belt Sea and Proper Baltic Sea. Effective population size and Tajima's D suggest population contraction in Black Sea and Iberian porpoises, but expansion in the P.p. phocoena populations. Phylogenetic trees indicate post-glacial colonization from a southern refugium. Genotype–environment association analysis identified salinity as major driver in genomic variation and we identified candidate genes putatively underlying adaptation to different salinity. Our study highlights the value of whole genome resequencing to unravel subtle population structure in highly mobile species, shows how strong environmental gradients and local adaptation may lead to population differentiation, and how neutral and adaptive markers can give different perspectives on population subdivision. The results have great conservation implications as we found inbreeding and low genetic diversity in the endangered Black Sea subspecies and identified the critically endangered Proper Baltic Sea porpoises as a separate population.
38.	Colmorn, Lotte B., et al. (författare) Mode of first delivery and severe maternal complications in the subsequent pregnancy 2017 Ingår i: Acta Obstetricia et Gynecologica Scandinavica. - : Wiley. - 0001-6349 .- 1600-0412. ; 96:9, s. 1053-1062 Tidskriftsartikel (refereegranskat)abstract Introduction: Severe obstetric complications increase with the number of previous cesarean deliveries. In the Nordic countries most women have two children. We present the risk of severe obstetric complications at the delivery following a first elective or emergency cesarean and the risk by intended mode of second delivery. Material and methods: A two-year population-based data collection of severe maternal complications in women with two deliveries in the Nordic countries (n = 213 518). Denominators were retrieved from the national medical birth registers. Results: Of 35 450 first cesarean deliveries (17%), 75% were emergency and 25% elective. Severe complications at second delivery were more frequent in women with a first cesarean than with a first vaginal delivery, and rates of abnormally invasive placenta, uterine rupture and severe postpartum hemorrhage were higher after a first elective than after a first emergency cesarean delivery [relative risk (RR) 4.1, 95% confidence intervals (CI) 2.0-8.1; RR 1.8, 95% CI 1.3-2.5; RR 2.3, 95% CI 1.5-3.5, respectively]. A first cesarean was associated with up to 97% of severe complications in the second pregnancy. Induction of labor was associated with an increased risk of uterine rupture and severe hemorrhage. Conclusion: Elective repeat cesarean can prevent complete uterine rupture at the second delivery, whereas the risk of severe obstetric hemorrhage, abnormally invasive placenta and peripartum hysterectomy is unchanged by the intended mode of second delivery in women with a first cesarean. Women with a first elective vs. an emergency cesarean have an increased risk of severe complications in the second pregnancy.
39.	Colmorn, Lotte B., et al. (författare) The Nordic Obstetric Surveillance Study: a study of complete uterine rupture, abnormally invasive placenta, peripartum hysterectomy, and severe blood loss at delivery 2015 Ingår i: Acta Obstetricia et Gynecologica Scandinavica. - : Wiley. - 1600-0412 .- 0001-6349. ; 94:7, s. 734-744 Tidskriftsartikel (refereegranskat)abstract Objective: To assess the rates and characteristics of women with complete uterine rupture, abnormally invasive placenta, peripartum hysterectomy, and severe blood loss at delivery in the Nordic countries. Design: Prospective, Nordic collaboration. Setting: The Nordic Obstetric Surveillance Study (NOSS) collected cases of severe obstetric complications in the Nordic countries from April 2009 to August 2012. Sample and methods: Cases were reported by clinicians at the Nordic maternity units and retrieved from medical birth registers, hospital discharge registers, and transfusion databases by using International Classification of Diseases, 10th revision codes on diagnoses and the Nordic Medico-Statistical Committee Classification of Surgical Procedure codes. Main outcome measures: Rates of the studied complications and possible risk factors among parturients in the Nordic countries. Results: The studied complications were reported in 1019 instances among 605362 deliveries during the study period. The reported rate of severe blood loss at delivery was 11.6/10000 deliveries, complete uterine rupture was 5.6/10000 deliveries, abnormally invasive placenta was 4.6/10000 deliveries, and peripartum hysterectomy was 3.5/10000 deliveries. Of the women, 25% had two or more complications. Women with complications were more often >35years old, overweight, with a higher parity, and a history of cesarean delivery compared with the total population. Conclusion: The studied obstetric complications are rare. Uniform definitions and valid reporting are essential for international comparisons. The main risk factors include previous cesarean section. The detailed information collected in the NOSS database provides a basis for epidemiologic studies, audits, and educational activities.
40.	Dahlgren, David, et al. (författare) Regional Intestinal Permeability of Three Model Drugs in Human 2016 Ingår i: Molecular Pharmaceutics. - : American Chemical Society (ACS). - 1543-8384 .- 1543-8392. ; 13:9, s. 3013-3021 Tidskriftsartikel (refereegranskat)abstract Currently there are only a limited number of determinations of human P-eff in the distal small intestine and none in the large intestine. This has hindered the validation of preclinical models with regard to absorption in the distal parts of the intestinal tract, which can be substantial for BCS class II-IV drugs, and drugs formulated into modified-release (MR) dosage forms. To meet this demand, three model drugs (atenolol, metoprolol, and ketoprofen) were dosed in solution intravenously, and into the jejunum, ileum, and colon of 14 healthy volunteers. The P-eff of each model drug was then calculated using a validated deconvolution method. The median P-eff of atenolol in the jejunum, ileum, and colon was 0.45, 0.15, and 0.013 X 10(-4) cm/s, respectively. The corresponding values for metoprolol were 1.72, 0.72, and 1.30 X 10(-4) cm/s, and for ketoprofen 8.85, 6.53, and 3.37 X 10(-4) cm/s, respectively. This is the first study where the human Peff of model drugs has been determined in all parts of the human intestinal tract in the same subjects. The jejunal values were similar to directly determined values using intestinal single-pass perfusion, indicating that the deconvolution method is a valid approach for determining regional P-eff. The values from this study will be highly useful in the validation of preclinical regional absorption models and in silico tools.
41.	de Roos, Paul, et al. (författare) A Consensus Set of Outcomes for Parkinson's Disease from the International Consortium for Health Outcomes Measurement 2017 Ingår i: Journal of Parkinson's Disease. - : IOS Press. - 1877-7171 .- 1877-718X. ; 7:3, s. 533-543 Tidskriftsartikel (refereegranskat)abstract BACKGROUND: Parkinson's disease (PD) is a progressive neurodegenerative condition that is expected to double in prevalence due to demographic shifts. Value-based healthcare is a proposed strategy to improve outcomes and decrease costs. To move towards an actual value-based health care system, condition-specific outcomes that are meaningful to patients are essential.OBJECTIVE: Propose a global consensus standard set of outcome measures for PD.METHODS: Established methods for outcome measure development were applied, as outlined and used previously by the International Consortium for Health Outcomes Measurement (ICHOM). An international group, representing both patients and experts from the fields of neurology, psychiatry, nursing, and existing outcome measurement efforts, was convened. The group participated in six teleconferences over a six-month period, reviewed existing data and practices, and ultimately proposed a standard set of measures by which patients should be tracked, and how often data should be collected.RESULTS: The standard set applies to all cases of idiopathic PD, and includes assessments of motor and non-motor symptoms, ability to work, PD-related health status, and hospital admissions. Baseline demographic and clinical variables are included to enable case mix adjustment.CONCLUSIONS: The Standard Set is now ready for use and pilot testing in the clinical setting. Ultimately, we believe that using the set of outcomes proposed here will allow clinicians and scientists across the world to document, report, and compare PD-related outcomes in a standardized fashion. Such international benchmarks will improve our understanding of the disease course and allow for identification of 'best practices', ultimately leading to better informed treatment decisions.
42.	De Rosa, Maria, et al. (författare) Design, synthesis and in vitro biological evaluation of oligopeptides targeting E. coli type I signal peptidase (LepB) 2017 Ingår i: Bioorganic & Medicinal Chemistry. - : Elsevier BV. - 0968-0896 .- 1464-3391. ; 25:3, s. 897-911 Tidskriftsartikel (refereegranskat)abstract Type I signal peptidases are potential targets for the development of new antibacterial agents. Here we report finding potent inhibitors of E. coli type I signal peptidase (LepB), by optimizing a previously reported hit compound, decanoyl-PTANA-CHO, through modifications at the N- and C-termini. Good improvements of inhibitory potency were obtained, with IC50s in the low nanomolar range. The best inhibitors also showed good antimicrobial activity, with MICs in the low μg/mL range for several bacterial species. The selection of resistant mutants provided strong support for LepB as the target of these compounds. The cytotoxicity and hemolytic profiles of these compounds are not optimal but the finding that minor structural changes cause the large effects on these properties suggests that there is potential for optimization in future studies.
43.	Ebbelind, Andreas, et al. (författare) Learning fractions : transformations between representations from a social semiotic perspective of multimodality 2012 Ingår i: Proceedings of Norma 11. - Reykjavík : University of Iceland Press. - 9789979549659 ; , s. 217-226 Konferensbidrag (refereegranskat)abstract This study presents a tentative framework for studying the learning of fractions in the context of transformations between different forms of representations. The framework is used in an empirical sample of how eight 10-year-old students express understanding of activities which were developed to challenge them to reflect on different ways of representing aspects of the concept of fractions. The framework is based on a social semiotic perspective of multimodality.The analysis discloses how the framework helps in structuring our understanding of the interplay between representations in the learning of fractions. Specifically, we saw how concrete physical material and gestures complemented the symbolic and spoken language in the students’ solution strategies of different tasks.
44.	Eckernäs, SA, et al. (författare) The effects of simvastatin and pravastatin on objective and subjective measures of nocturnal slepp: a comparison of two structurally different HMG CoA reductase inhibitors in patients with primary moderate hypercholesterolaemia. 1993 Ingår i: Br J Clin Pharmacol. ; 35:3, s. 284-9 Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
45.	Eggers, Jeannette, et al. (författare) Adapted forest management to improve the potential for reindeer husbandry in Northern Sweden 2024 Ingår i: AMBIO: A Journal of the Human Environment. - 0044-7447 .- 1654-7209. ; 53, s. 46-62 Tidskriftsartikel (refereegranskat)abstract In northern Sweden, improvements of grazing conditions are necessary for the continuation of traditional, natural pasture-based reindeer husbandry. Ground and tree lichen constitute the main fodder resource for reindeer during winter but have reached critically low levels. Using a forest decision support system, we prescribe adapted forest management to improve the preconditions for reindeer husbandry and compare outcomes with the continuation of current forest management. We found that adapted management increases the forest area with ground lichen habitat by 22% already within 15 years, while a continuation of current management would result in a further decrease in ground lichen. Tree lichen habitat can be retained and increased in all scenarios, which is important in a changing climate. Compared to a continuation of current practices, adapted management with significantly improved conditions for lichen resulted in a decrease in net revenues from wood production by 11-22%.
46.	Ericsson, Elisabeth, 1959-, et al. (författare) Erfarenheter från kvalitetsregistret för tonsilloperation 1997-2008 2008 Ingår i: Medicinska Riksstämman, Göteborg 26-28 nov, 2008. Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract BakgrundKvalitetsregister för svensk ÖNH-sjukvård infördes successivt med början 1997, ett av registren ägnades tonsillektomi. Detta register har nu varit i bruk i drygt 10 år. Det kommer att avslutas med operationer utförda t.o.m. 081231. Registret beräknas komma att omfatta ca 50 000 ingrepp, det fortsätter sedan i modifierad form och med ny teknik för insamling av data. Med anledning av att en period för tonsilloperationsregistret nu avslutas, ges här en översiktlig rapport om erfarenheterna.MetodKvalitetsregistret är tänkt att användas såväl på kliniknivå som på nationell nivå. På kliniknivå ska effekter och bieffekter av ingreppet jämföras dels med riksgenomsnittet och dels med sig själv över tid. På riksnivå kan förändringar i indikationer, operationsmetoder och organisatoriska förändringar m.m. studeras. Rapporten analyserar utvecklingen av det nuvarande tonsilloperationsregistret med fokus på den nationella nivån samt presenterar några rapporter som tillkommit i anslutning till registret.ResultatEn översiktlig presentation ges av: ⋅ Registrets data på nationell bas ⋅ Hälso- och sjukvårdsrapport 2001 ⋅ Oväntad ålders- och könsfördelning ⋅ Oplanerade återbesök ⋅ Patienters upplevelse av komplikationer till tonsillektomi ⋅ Nationella indikationer för tonsilloperation ⋅ M.m.SammanfattningEn sammanfattning av utvecklingen av ett nationellt kvalitetsregister med 50 000 tonsilloperationer presenteras.
47.	Ericsson, Elisabeth, 1959-, et al. (författare) Tonsilloperation: Nationella Medicinska Indikationer : Rapport från expertgruppen för tonsilloperation inom Svensk förening för Otorhinolaryngologi, Huvud- och halskirurgi 2009 Rapport (övrigt vetenskapligt/konstnärligt)
48.	Ericsson, Olle, et al. (författare) Clinical validation of a novel automated cell-free DNA screening assay for trisomies 21, 13, and 18 in maternal plasma. 2019 Ingår i: Prenatal diagnosis. - : Wiley. - 1097-0223 .- 0197-3851. ; 39:11, s. 1011-1015 Tidskriftsartikel (refereegranskat)abstract To evaluate clinical performance of a new automated cell-free (cf)DNA assay in maternal plasma screening for trisomies 21, 18, and 13, and to determine fetal sex.Maternal plasma samples from 1200 singleton pregnancies were analyzed with a new non-sequencing cfDNA method, which is based on imaging and counting specific chromosome targets. Reference outcomes were determined by either cytogenetic testing, of amniotic fluid or chorionic villi, or clinical examination of neonates.The samples examined included 158 fetal aneuploidies. Sensitivity was 100% (112/112) for trisomy 21, 89% (32/36) for trisomy 18, and 100% (10/10) for trisomy 13. The respective specificities were 100%, 99.5%, and 99.9%. There were five first pass failures (0.4%), all in unaffected pregnancies. Sex classification was performed on 979 of the samples and 99.6% (975/979) provided a concordant result.The new automated cfDNA assay has high sensitivity and specificity for trisomies 21, 18, and 13 and accurate classification of fetal sex, while maintaining a low failure rate. The study demonstrated that cfDNA testing can be simplified and automated to reduce cost and thereby enabling wider population-based screening.
49.	Eriksson, Mats, et al. (författare) U, Pu, and Am nuclear signatures of the Thule hydrogen bomb debris 2008 Ingår i: Environmental Science & Technology. - : American Chemical Society (ACS). - 1520-5851 .- 0013-936X. ; 42:13, s. 4717-4722 Tidskriftsartikel (refereegranskat)abstract This study concerns an arctic marine environment that was contaminated by actinide elements after a nuclear accident in 1968, the so-called Thule accident. In this study we have analyzed five isolated hot particles as well as sediment samples containing particles from the weapon material for the determination of the nuclear fingerprint of the accident. We report that the fissile material in the hydrogen weapons involved in the Thule accident was a mixture of highly enriched uranium and weapon-grade plutonium and that the main fissile material was U-235 (about 4 times more than the mass of Pu-239). In the five hot particles examined, the measured uranium atomic ratio was U-235/U-238 = 1.02 +/- 0.16 and the Pu-isotopic ratios were as follows: Pu-240/Pu-239 0.0551 +/- 0.0008 (atom ratio), Pu-238/Pu239+240 = 0.0161 +/- 0.0005 (activity ratio), Pu-241/Pu239+240 = 0.87 +/- 0.12 (activity ratio), and Am-241/Pu239+240 = 0.169 +/- 0.005 (activity ratio) (reference date 2001-10-01). From the activity ratios of Pu-241/Am-241, we estimated the time of production of this weapon material to be from the late 1950s to the early 1960s. The results from reanalyzed bulk sediment samples showed the presence of more than one Pu source involved in the accident, confirming earlier studies. The Pu-238/Pu239+240 activity ratio and the Pu-240/Pu-239 atomic ratio were divided into at least two Pu-isotopic ratio groups. For both Pu-isotopic ratios, one ratio group had identical ratios as the five hot particles described above and for the other groups the Pu isotopic ratios were lower (Pu-238/Pu239+240 activity ratio similar to 0.01 and the Pu-240/Pu-239 atomic ratio 0.03). On the studied particles we observed that the U/Pu ratio decreased as a function of the time these particles were present in the sediment. We hypothesis that the decrease in the ratio is due to a preferential leaching of U relative to Pu from the particle matrix.
50.	Essén, Birgitta, et al. (författare) Are some perinatal deaths in immigrant groups linked to sub-optimal perinatal care services? Perinatal audit of infants to women from Africa’s Horn delivered in Sweden 1990-96 2002 Ingår i: BJOG: An International Journal of Obstetrics & Gynaecology. - : Wiley. - 1471-0528 .- 1470-0328. ; 109:6, s. 677-682 Tidskriftsartikel (refereegranskat)abstract Objective: To test the hypothesis that sub-optimal factors in perinatal care services resulting in perinatal deaths were more common among immigrant mothers from the Horn of Africa, as compared to Swedish mothers. Design: A perinatal audit, comparing cases of perinatal deaths among children of African immigrants residing in Sweden, with a stratified sample of cases among native Swedish women. Setting: Sixty-three cases of perinatal deaths among immigrant east African women delivered in Swedish hospitals in 1990–1996, and 126 cases of perinatal deaths among native Swedish women. Time of death and type of hospital were stratified. Main outcome measures: Sub-optimal factors in perinatal care services, categorised as maternal, medical care, and communication. Results: The rate of sub-optimal factors likely to result in potentially avoidable perinatal death was significantly higher among African immigrants. In the group of antenatal deaths, the OR was 6.2 (CI 1.9-20); the OR for intrapartal deaths was 13 (CI 1.1-166); and the OR for neonatal deaths was 18 (CI 3.3-100), when compared with Swedish mothers. The most common factors were delay in seeking health care, mothers refusing caesarean sections, insufficient surveillance of IUGR (intrauterine growth restriction), inadequate medication, misinterpretation of CTG (cardiotocography), and interpersonal miscommunication. Conclusions: Sub-optimal factors in perinatal care likely to result in perinatal death were significantly more common among east African than native Swedish mothers, affording insight into socio-cultural differences in pregnancy strategies, but also the sub-optimal performance of certain health-care routines in the Swedish perinatal care system.

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