| 1. |
- Allison, J, et al.
(författare)
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Geant4 developments and applications
- 2006
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Ingår i: IEEE TRANSACTIONS ON NUCLEAR SCIENCE. - 0018-9499. ; 53:1, s. 270-278
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
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| 2. |
- Schroter, D, et al.
(författare)
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Ecosystem service supply and vulnerability to global change in Europe
- 2005
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Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 1095-9203 .- 0036-8075. ; 310:5752, s. 1333-1337
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Tidskriftsartikel (refereegranskat)abstract
- Global change will alter the supply of ecosystem services that are vital for human well-being. To investigate ecosystem service supply during the 21st century, we used a range of ecosystem models and scenarios of climate and land-use change to conduct a Europe-wide assessment. Large changes in climate and land use typically resulted in large changes in ecosystem service supply. Some of these trends may be positive (for example, increases in forest area and productivity) or offer opportunities (for example, "surplus land" for agricultural extensification and bioenergy production). However, many changes increase vulnerability as a result of a decreasing supply of ecosystem services (for example, declining soil fertility, declining water availability, increasing risk of forest fires), especially in the Mediterranean and mountain regions.
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| 3. |
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| 4. |
- Thuiller, W., et al.
(författare)
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Predicting global change impacts on plant species' distributions: Future challenges
- 2008
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Ingår i: Perspectives in Plant Ecology, Evolution and Systematics. - : Elsevier BV. - 1618-0437 .- 1433-8319. ; 9:3-4, s. 137-152
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Forskningsöversikt (refereegranskat)abstract
- Abstract in UndeterminedGiven the rate of projected environmental change for the 21st century, urgent adaptation and mitigation measures are required to slow down the on-going erosion of biodiversity. Even though increasing evidence shows that recent human-induced environmental changes have already triggered species' range shifts, changes in phenology and species' extinctions, accurate projections of species' responses to future environmental changes are more difficult to ascertain. This is problematic, since there is a growing awareness of the need to adopt proactive conservation planning measures using forecasts of species' responses to future environmental changes.There is a substantial body of literature describing and assessing the impacts of various scenarios of climate and land-use change on species' distributions. Model predictions include a wide range of assumptions and limitations that are widely acknowledged but compromise their use for developing reliable adaptation and mitigation strategies for biodiversity. Indeed, amongst the most used models, few, if any, explicitly deal with migration processes, the dynamics of population at the "trailing edge" of shifting populations, species' interactions and the interaction between the effects of climate and land-use.In this review, we propose two main avenues to progress the understanding and prediction of the different processes A occurring on the leading and trailing edge of the species' distribution in response to any global change phenomena. Deliberately focusing on plant species, we first explore the different ways to incorporate species' migration in the existing modelling approaches, given data and knowledge limitations and the dual effects of climate and land-use factors. Secondly, we explore the mechanisms and processes happening at the trailing edge of a shifting species' distribution and how to implement them into a modelling approach. We finally conclude this review with clear guidelines on how such modelling improvements will benefit conservation strategies in a changing world.
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| 5. |
- Araujo, I. M., et al.
(författare)
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Changes in calcium dynamics following the reversal of the sodium-calcium exchanger have a key role in AMPA receptor-mediated neurodegeneration via calpain activation in hippocampal neurons
- 2007
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Ingår i: Cell Death and Differentiation. - : Springer Science and Business Media LLC. - 1350-9047 .- 1476-5403. ; 14:9, s. 1635-1646
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Tidskriftsartikel (refereegranskat)abstract
- Proteolytic cleavage of the Na+/Ca2+ exchanger (NCX) by calpains impairs calcium homeostasis, leading to a delayed calcium overload and excitotoxic cell death. However, it is not known whether reversal of the exchanger contributes to activate calpains and trigger neuronal death. We investigated the role of the reversal of the NCX in Ca2+ dynamics, calpain activation and cell viability, in alpha-amino-3-hydroxy-5-methylisoxazole-4-propionate (AMPA) receptor-stimulated hippocampal neurons. Selective overactivation of AMPA receptors caused the reversal of the NCX, which accounted for approximately 30% of the rise in intracellular free calcium concentration ([Ca2+](i)). The NCX reverse-mode inhibitor, 2-[2-[4-(4-nitrobenzyloxy) phenyl]ethyl] isothiourea (KB-R7943), partially inhibited the initial increase in [Ca2+](i), and prevented a delayed increase in [Ca2+](i). In parallel, overactivation of AMPA receptors strongly activated calpains and led to the proteolysis of NCX3. KB-R7943 prevented calpain activation, cleavage of NCX3 and was neuroprotective. Silencing of NCX3 reduced Ca2+ uptake, calpain activation and was neuroprotective. Our data show for the first time that NCX reversal is an early event following AMPA receptor stimulation and is linked to the activation of calpains. Since calpain activation subsequently inactivates NCX, causing a secondary Ca2+ entry, NCX may be viewed as a new suicide substrate operating in a Ca2+-dependent loop that triggers cell death and as a target for neuroprotection.
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| 6. |
- Kühn, Ingolf, et al.
(författare)
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MACIS: Minimisation of and Adaptation to Climate Change Impacts on BiodiverSity
- 2008
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Ingår i: GAIA. - 0940-5550. ; 17:4, s. 393-395
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Tidskriftsartikel (refereegranskat)abstract
- The recently finished EU funded project MACIS reviewed observed and projected climate change impacts on biodiversity. It assessed mitigation and adaptation options. It also reviewed and developed methods to assess future impacts of climate change on biodiversity including the identification of policy options to prevent and minimise these impacts.
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| 7. |
- Araujo, Carlos Moyses, et al.
(författare)
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Electronic and optical properties of MgH2: a first-principle GW investigation
- 2005
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 98:9, s. 096106-
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of MgH2 is studied using the state of the art all-electron projector-augmented-wave GW approximation. Both the ground-state and the high-pressure transformations are considered in this investigation. We have found an indirect (direct) band-gap of 5.58 eV (6.52 eV) for α-MgH2, which has a good agreement with the experimental findings. For the γ- and β-phases, we have found indirect (direct) band-gap values of 5.24 eV (5.33 eV) and 3.90 eV (4.72 eV), respectively. The optical properties are investigated by means of the complex dielectric function, which is calculated within the framework of a full-potential linearized augmented plane wave method and corrected by scissor operators. All phases are found to be color neutral insulators.
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| 8. |
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| 9. |
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| 10. |
- Araujo, C. M., et al.
(författare)
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Superionicity in the hydrogen storage material Li2NH : Molecular dynamics simulations
- 2009
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:17
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Tidskriftsartikel (refereegranskat)abstract
- We have employed ab initio molecular dynamics simulations in an attempt to study a temperature-induced order-disorder structural phase transformation that occurs in Li2NH at about 385 K. A structural phase transition was observed by us in the temperature range 300-400 K, in good agreement with experiment. This transition is associated with a melting of the cation sublattice (Li+), giving rise to a superionic phase, which in turn is accompanied by an order-disorder transition of the N-H bond orientation. The results obtained here can contribute to a better understanding of the hydrogen storage reactions involving Li2NH and furthermore broaden its possible technological applications toward batteries and fuel cells.
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| 11. |
- Araujo, C. M., et al.
(författare)
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Thermodynamic analysis of hydrogen sorption reactions in Li-Mg-N-H systems
- 2008
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 92:2
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Tidskriftsartikel (refereegranskat)abstract
- We report a comprehensive first-principles study of the thermodynamics of the hydrogen release reaction from xLiH-yMg(NH2)(2) mixtures involving the composition ratios (x=2, y=1), (x=8, y=3), and (x=12, y=3), with special emphasis on the effect of the different intermediate steps. For all three mixing ratios of LiH/Mg(NH2)(2) we find that the hydrogen release is initiated by the same reaction with an enthalpy of 46.1 kJ/mol of H-2 in excellent agreement with recent experimental results. Additionally, we also investigated the substitution of LiH by MgH2 as reaction partner of Mg(NH2)(2) in the fully hydrogenated state.
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| 12. |
- Araujo, C. M., et al.
(författare)
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Ti-induced destabilization of NaBH4 from first-principles theory
- 2008
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 20:12
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Tidskriftsartikel (refereegranskat)abstract
- In this work, we have employed first-principles total energy calculations and ab initio molecular dynamics simulations to investigate the Ti doping of NaBH4. We show that Ti destabilizes the BH4 cages, which in turn increases the mobility of hydrogen atoms. Such an effect is shown to be due to the formation of B-Ti bonds, rather than the lowering of the BH4 charge state as expected. These results indicate that Ti may catalyse the dehydrogenation process in NaBH4 as it does for NaAlH4.
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| 13. |
- Araújo, M, et al.
(författare)
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Effect of a xenograft on early bone formation in extraction sockets: an experimental study in dog.
- 2009
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Ingår i: Clinical oral implants research. - : Wiley. - 1600-0501 .- 0905-7161. ; 20:1, s. 1-6
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Tidskriftsartikel (refereegranskat)abstract
- AIM: The aim of this study was to study the effect on early bone formation resulting from the placement of a xenograft in the fresh extraction socket in dogs. MATERIAL AND METHODS: Five beagle dogs were used. The distal roots of the third and fourth mandibular premolars were removed. In one quadrant, a graft consisting of Bio-Oss Collagen was placed in the fresh extraction wound, while the corresponding premolar sites in the contra-lateral jaw quadrant were left non-grafted. After 2 weeks of healing, the dogs were perfused with a fixative, the mandibles removed, the experimental sites dissected, demineralized, sectioned in the mesio-distal plane and stained in hematoxyline-eosine. RESULTS: The central portion of the non-grafted sockets was occupied by a provisional matrix comprised of densely packed connective tissue fibers and mesenchymal cells. Apical and lateral to the provisional matrix, newly formed woven bone was found to occupy most of the sockets. In the apical part of the grafted sockets, no particles of the xenograft could be observed but newly formed bone was present in this portion of the experimental site. In addition, limited numbers of woven bone trabeculae occurred along the lateral socket walls. The central and marginal segments of the grafted sockets, however, were occupied by a non-mineralized connective tissue that enclosed Bio-Oss particles that frequently were coated by multinucleated cells. CONCLUSIONS: The placement of Bio-Oss Collagen in the fresh extraction wound obviously delayed socket healing. Thus, after 2 weeks of tissue repair, only minute amounts of newly formed bone occurred in the apical and lateral borders of the grafted sockets, while large amounts of woven bone had formed in most parts of the non-grafted sites.
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| 14. |
- Araújo, M.S., et al.
(författare)
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Network analysis reveals contrasting effects of intraspecific competition on individual versus population diets
- 2008
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Ingår i: Ecology. - : Wiley. - 0012-9658 .- 1939-9170. ; 89:7, s. 1981-1993
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Tidskriftsartikel (refereegranskat)abstract
- Optimal foraging theory predicts that individuals should become more opportunistic when intraspecific competition is high and preferred resources are scarce. This density-dependent diet shift should result in increased diet breadth for individuals as they add previously unused prey to their repertoire. As a result, the niche breadth of the population as a whole should increase. In a recent study, R. Svanback and D. I. Bolnick confirmed that intraspecific competition led to increased population diet breadth in threespine stickleback (Gasterosteus aculeatus). However, individual diet breadth did not expand as resource levels declined. Here, we present a new method based on complex network theory that moves beyond a simple measure of diet breadth, and we use the method to reexamine the stickleback experiment. This method reveals that the population as a whole added new types of prey as stickleback density was increased. However, whereas foraging theory predicts that niche expansion is achieved by individuals accepting new prey in addition to previously preferred prey, we found that a subset of individuals ceased to use their previously preferred prey, even though other members of their population continued to specialize on the original prey types. As a result, populations were subdivided into groups of ecologically similar individuals, with diet variation among groups reflecting phenotype-dependent changes in foraging behavior as prey density declined. These results are consistent with foraging theory if we assume that quantitative trait variation among consumers affects prey preferences, and if cognitive constraints prevent individuals from continuing to use their formerly preferred prey while adding new prey.
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| 15. |
- Blomqvist, Andreas, et al.
(författare)
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Dehydrogenation from 3d-transition-metal-doped NaAlH4 : Prediction of catalysts
- 2007
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 90:14
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Tidskriftsartikel (refereegranskat)abstract
- A fundamental understanding of the role of catalysts in improving the kinetics and thermodynamics of hydrogen sorption in NaAlH4 is the key for using this material in hydrogen storage. The authors present a systematic theoretical study of energies needed to desorb hydrogen in 3d transition metal (Sc-Cu)-doped NaAlH4. They show that Cr and Fe atoms can be far more effective catalysts than Ti in desorbing hydrogen. The role of the 3d metal atoms in improving the thermodynamics of dehydrogenation is attributed to a significant shortening of the bond length with neighboring Al atoms.
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| 16. |
- Blomqvist, A., et al.
(författare)
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Li-decorated metal-organic framework 5 : A route to achieving a suitable hydrogen storage medium
- 2007
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Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 104:51, s. 20173-20176
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Tidskriftsartikel (refereegranskat)abstract
- A significant improvement in molecular hydrogen uptake properties is revealed by our ab initio calculations for Li-decorated metal-organic framework 5. We have found that two Li atoms are strongly adsorbed on the surfaces of the six-carbon rings, one on each side, carrying a charge of +0.9e per Li atom. Each Li can cluster three H-2 molecules around itself with a binding energy of 12 kJ (mol H-2)(-1). Furthermore, we show from ab initio molecular dynamics simulations with a hydrogen loading of 18 H2 per formula unit that a hydrogen uptake of 2.9 wt % at 200 K and 2.0 wt % at 300 K is achievable. To our knowledge, this is the highest hydrogen storage capacity reported for metal-organic framework 5 under such thermodynamic conditions.
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| 17. |
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| 18. |
- Huang, L. M., et al.
(författare)
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Magnetic and electronic properties of 3d transition-metal-doped In2O3 : An ab initio study
- 2009
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Ingår i: Europhysics letters. - : IOP Publishing. - 0295-5075 .- 1286-4854. ; 87:2
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Tidskriftsartikel (refereegranskat)abstract
- The magnetic and electronic properties of the transition metal (TM) (V, Cr, Mn, Fe, Co, Ni, Cu) doped In2O3 have been theoretically studied by using the density functional theory. When two TM ions are placed close to each other (TM-TM distance of about 3.4 angstrom), the ferromagnetic ordering is found to be the lowest-energy configuration. The only exception is Fe, which possesses a half-filled 3d band. However, for further separation distance of about 7.2 angstrom, only Co, Ni and Cu ions (having more than half-filled 3d band) still prefer the ferromagnetic orientation, while V, Cr, or Mn ions (having less than half-filled 3d band) prefer antiferromagnetic ordering. The energies of the 3d band for TM ions show a decrease with increasing TM atomic number. For V, Cr and Mn, the 3d bands are merged with the conduction band, and show less hybridization with the host valence band; while for Co, Ni and Cu, the 3d bands show strong hybridization with the host valence band mainly formed by the oxygen 2p state. In this situation, polarized holes are formed on the oxygen sites close to the TM ions. Moreover, V-doped In2O3 is found to meet the requirements for a strong donor-mediated ferromagnetism.
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| 19. |
- Kim, Duck Young, et al.
(författare)
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Structurally induced insulator-metal transition in solid oxygen : A quasiparticle investigation
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:9, s. 092104-
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Tidskriftsartikel (refereegranskat)abstract
- Structural phase transition of solid oxygen has been investigated by using ab initio calculations based on density functional theory. We found sudden jumps in structural parameters at the transition pressure, which confirm that the epsilon (epsilon) phase undergoes a first-order isostructural phase transformation to the zeta (zeta) phase. In particular, this happens without any molecular dissociation. Using the GW approximation to calculate the band-gap closure under high pressure, we show that the structural transition is accompanied by an insulator-metal transition, contrary to a standard density functional calculation which predicts a metallization at a much lower pressure in the epsilon phase.
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| 20. |
- Lebègue, Sébastien, et al.
(författare)
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Quasiparticle and optical properties of BeH2
- 2007
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 19:3, s. 036223-
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Tidskriftsartikel (refereegranskat)abstract
- The quasiparticle and optical properties of BeH2 are computed by means of the all-electron GW approximation in conjunction with the projector augmented wave (PAW) method. The GW approximation, through the calculation of the self-energy and the optical dielectric function in the random phase approximation, shows that BeH2 is a large band gap insulator. The results are discussed in view of future experiments.
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| 21. |
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| 22. |
- Petersén, Åsa, et al.
(författare)
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Orexin loss in Huntington's disease.
- 2005
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Ingår i: Human Molecular Genetics. - : Oxford University Press (OUP). - 0964-6906 .- 1460-2083. ; 14:1, s. 39-47
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Tidskriftsartikel (refereegranskat)abstract
- Huntington's disease (HD) is a devastating neurodegenerative disorder caused by an expanded CAG repeat in the gene encoding huntingtin, a protein of unknown function. Mutant huntingtin forms intracellular aggregates and is associated with neuronal death in select brain regions. The most studied mouse model (R6/2) of HD replicates many features of the disease, but has been reported to exhibit only very little neuronal death. We describe for the first time a dramatic atrophy and loss of orexin neurons in the lateral hypothalamus of R6/2 mice. Importantly, we also found a significant atrophy and loss of orexin neurons in Huntington patients. Like animal models and patients with impaired orexin function, the R6/2 mice were narcoleptic. Both the number of orexin neurons in the lateral hypothalamus and the levels of orexin in the cerebrospinal fluid were reduced by 72% in end-stage R6/2 mice compared with wild-type littermates, suggesting that orexin could be used as a biomarker reflecting neurodegeneration. Our results show that the loss of orexin is a novel and potentially very important pathology in HD.
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| 23. |
- Srepusharawoot, P., et al.
(författare)
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A comparative investigation of H-2 adsorption strength in Cd- and Zn-based metal organic framework-5
- 2008
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 129:16
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Tidskriftsartikel (refereegranskat)abstract
- Hydrogen binding energies for the primary and secondary adsorption sites in the Cd- and Zn-based metal organic framework-5 (MOF-5) were studied using density functional theory. Out of the three exchange-correlation functionals employed in our study, we find that the local density approximation yields a qualitatively correct description of the interaction strengths of H-2 in MOF-5 systems. The H-2 adsorption energies for all trapping sites in Zn- and Cd-based MOF-5 are seen to be of the same order of magnitude but with a generally stronger binding in Cd- based MOF-5 as compared to Zn- based MOF-5. In particular, the H-2 binding energy at the secondary adsorption sites in Cd- based MOF-5 is increased by around 25% compared to Zn-based MOF-5. This result suggests that Cd- based MOF-5 would be better suited to store hydrogen at higher temperatures than Zn-based MOF-5.
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| 24. |
- Srepusharawoot, P., et al.
(författare)
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Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1
- 2009
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 113:19, s. 8498-8504
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Tidskriftsartikel (refereegranskat)abstract
- The adsorption energies of hydrogen molecules at all possible adsorption sites of covalent organic framework-1 (COF-1) are studied by density functional theory (DFT) and second-order Moller-Plesset perturbation theory (MP2). The most favorable adsorption sites from our DFT results are on the top of an oxygen atom for the B3O3 ring and on the top of the center of the C-C bond for the benzene ring when a single H-2 is interacting with the COF-1. The adsorption energy trend obtained from the DFT calculations is found to be in good agreement with the MP2 binding energy trend. The binding preferences are slightly changed when high hydrogen loading is considered. H-2 molecules prefer to be trapped on the top of the carbon atoms of the benzene ring and also on the top of the oxygen atoms of the B3O3 ring. These findings are confirmed by hydrogen center-of-mass distribution results obtained using molecular dynamics simulations. Moreover, our DFT results reveal that the hydrogen adsorption energies are boosted when we increase the number of hydrogen loadings due to attractive H-2-H-2 interactions. In addition, the nonavailability of the remaining adsorption sites in the COF-1 leads to a reduction of the H-2 mobility.
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| 25. |
- Thuiller, W, et al.
(författare)
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Climate change threats to plant diversity in Europe
- 2005
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Ingår i: Proceedings of the National Academy of Sciences. - : Proceedings of the National Academy of Sciences. - 1091-6490 .- 0027-8424. ; 102:23, s. 8245-8250
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Tidskriftsartikel (refereegranskat)abstract
- Climate change has already triggered species distribution shifts in many parts of the world. Increasing impacts are expected for the future, yet few studies have aimed for a general understanding of the regional basis for species vulnerability. We projected late 21st century distributions for 1,350 European plants species under seven climate change scenarios. Application of the International Union for Conservation of Nature and Natural Resources Red List criteria to our projections shows that many European plant species could become severely threatened. More than half of the species we studied could be vulnerable or threatened by 2080. Expected species loss and turnover per pixel proved to be highly variable across scenarios (27-42% and 45-63% respectively, averaged over Europe) and across regions (2.5-86% and 17-86%, averaged over scenarios). Modeled species loss and turnover were found to depend strongly on the degree of change in just two climate variables describing temperature and moisture conditions. Despite the coarse scale of the analysis, species from mountains could be seen to be disproportionably sensitive to climate change (approximate to 60% species loss). The boreal region was projected to lose few species, although gaining many others from immigration. The greatest changes are expected in the transition between the Mediterranean and Euro-Siberian regions. We found that risks of extinction for European plants may be large, even in moderate scenarios of climate change and despite inter-model variability.
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