| 1. |
- Galván, Ignacio Fdez., et al.
(författare)
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OpenMolcas : From Source Code to Insight
- 2019
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 15:11, s. 5925-5964
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Tidskriftsartikel (refereegranskat)abstract
- In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the Article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.
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| 2. |
- Lindquist, T., et al.
(författare)
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A novel modular and dispatchable CSP Stirling system : Design, validation, and demonstration plans
- 2019
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Ingår i: AIP Conference Proceedings. - : American Institute of Physics (AIP).
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Konferensbidrag (refereegranskat)abstract
- This paper summarizes the preliminary results from the on-going development of a novel modular dispatchable solar power plant concept. The work encompasses techno-economic feasibility assessment, concept design, full scale sub-system tests and validation work, and ultimately plans for a fully integrated demonstration of the system. The proposed solar power plant concept consists of a heliostat field that powers a latent heat thermal energy storage (TES), fitted on a small tower. The solar receiver located underneath the TES tank, is an optical cavity with a small aperture that enables the concentrated sunlight to be emitted directly on the solar absorber surface while ensuring low convective and radiative losses. The stored thermal energy is provided to the engine, in proximity to the latent heat storage, with a pumped heat transfer fluid (HTF). The Stirling engine with a rated power of 13 kW has been modified and optimised for the operational conditions that the eutectic aluminum-silicon latent heat storage provides. For example, a new engine tubular gas heater has been developed for the HTF (i.e. sodium) and the expansion cylinder has been enlarged to improve both efficiency and power output as the temperature of the working gas is somewhat lower than in previous dish Stirling application. The choice of eutectic aluminum-silicon as TES media resulted from a thorough assessment of several phase change materials throughout the design phase of the project. Indeed, such a TES media selected would benefit from a suitable melting temperature of around 580°C, high energy density, high thermal conductivity, and low cost.
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| 3. |
- Rhedin, S. A., et al.
(författare)
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Protocol Introducing a New Algorithm for Classification of Etiology in Studies on Pediatric Pneumonia: Protocol for the Trial of Respiratory Infections in Children for Enhanced Diagnostics Study
- 2019
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Ingår i: Journal of Medical Internet Research. - : JMIR Publications Inc.. - 1438-8871. ; 21:4
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Tidskriftsartikel (refereegranskat)abstract
- Background: There is a need to better distinguish viral infections from antibiotic-requiring bacterial infections in children presenting with clinical community-acquired pneumonia (CAP) to assist health care workers in decision making and to improve the rational use of antibiotics. Objective: The overall aim of the Trial of Respiratory infections in children for ENhanced Diagnostics (TREND) study is to improve the differential diagnosis of bacterial and viral etiologies in children aged below 5 years with clinical CAP, by evaluating myxovirus resistance protein A (MxA) as a biomarker for viral CAP and by evaluating an existing (multianalyte point-of-care antigen detection test system [mariPOC respi] ArcDia International Oy Ltd.) and a potential future point-of-care test for respiratory pathogens. Methods: Children aged 1 to 59 months with clinical CAP as well as healthy, hospital-based, asymptomatic controls will be included at a pediatric emergency hospital in Stockholm, Sweden. Blood (analyzed for MxA and C-reactive protein) and nasopharyngeal samples (analyzed with real-time polymerase chain reaction as the gold standard and antigen-based mariPOC respi test as well as saved for future analyses of a novel recombinase polymerase amplification-based point-of-care test for respiratory pathogens) will be collected. A newly developed algorithm for the classification of CAP etiology will be used as the reference standard. Results: A pilot study was performed from June to August 2017. The enrollment of study subjects started in November 2017. Results are expected by the end of 2019.Conclusions: The findings from the TREND study can be an important step to improve the management of children with clinical. © 2019 Journal of Medical Internet Research. All rights reserved.
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| 4. |
- Torr, S. J., et al.
(författare)
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Responses of tsetse flies, Glossina morsitans morsitans and Glossina pallidipes, to baits of various size
- 2011
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Ingår i: Medical and Veterinary Entomology. - : Wiley. - 0269-283X .- 1365-2915. ; 25:4, s. 365-369
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Tidskriftsartikel (refereegranskat)abstract
- Recent studies of Palpalis group tsetse [Glossina fuscipes fuscipes (Diptera: Glossinidae) in Kenya] suggest that small (0.25 x 0.25 m) insecticide-treated targets will be more cost-effective than the larger (>= 1.0 x 1.0 m) designs currently used to control tsetse. Studies were undertaken in Zimbabwe to assess whether small targets are also more cost-effective for the Morsitans group tsetse, Glossina morsitans morsitans and Glossina pallidipes. Numbers of tsetse contacting targets of 0.25 x 0.25 m or 1.0 x 1.0 m, respectively, were estimated using arrangements of electrocuting grids which killed or stunned tsetse as they contacted the target. Catches of G. pallidipes and G. m. morsitans at small (0.25 x 0.25 m) targets were, respectively, similar to 1% and similar to 6% of catches at large (1.0 x 1.0 m) targets. Hence, the tsetse killed per unit area of target was greater for the larger than the smaller target, suggesting that small targets are not cost-effective for use against Morsitans group species. The results suggest that there is a fundamental difference in the host-orientated behaviour of Morsitans and Palpalis group tsetse and that the former are more responsive to host odours, whereas the latter seem highly responsive to visual stimuli.
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| 5. |
- Ansari, Farhan, et al.
(författare)
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Interface tailoring through covalent hydroxyl-epoxy bonds improves hygromechanical stability in nanocellulose materials
- 2016
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Ingår i: Composites Science And Technology. - : Elsevier BV. - 0266-3538 .- 1879-1050. ; 134, s. 175-183
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Tidskriftsartikel (refereegranskat)abstract
- Wide-spread use of cellulose nanofibril (CNF) biocomposites and nanomaterials is limited by CNF moisture sensitivity due to surface hydration. We report on a versatile and scalable interface tailoring route for CNF to address this, based on technically important epoxide chemistry. Bulk impregnation of epoxide-amine containing liquids is used to show that CNF hydroxyls can react with epoxides at high rates and high degree of conversion to form covalent bonds. Reactions take place inside nanostructured CNF networks under benign conditions, and are verified by solid state NMR. Epoxide modified CNF nanopaper shows significantly improved mechanical properties under moist and wet conditions. High resolution microscopy is used in fractography studies to relate the property differences to structural change. The cellulose-epoxide interface tailoring concept is versatile in that the functionality of molecules with epoxide end-groups can be varied over a wide range. Furthermore, epoxide reactions with nanocellulose can be readily implemented for processing of moisture-stable, tailored interface biocomposites in the form of coatings, adhesives and molded composites.
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| 6. |
- Aquilante, Francesco, et al.
(författare)
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Modern quantum chemistry with [Open]Molcas
- 2020
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 152:21
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Tidskriftsartikel (refereegranskat)abstract
- MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
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| 7. |
- Eklundh, A., et al.
(författare)
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Etiology of Clinical Community-Acquired Pneumonia in Swedish Children Aged 1-59 Months with High Pneumococcal Vaccine Coverage-The TREND Study
- 2021
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Ingår i: Vaccines. - : MDPI AG. - 2076-393X. ; 9:4
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Tidskriftsartikel (refereegranskat)abstract
- (1) Immunization with pneumococcal conjugate vaccines has decreased the burden of community-acquired pneumonia (CAP) in children and likely led to a shift in CAP etiology. (2) The Trial of Respiratory infections in children for ENhanced Diagnostics (TREND) enrolled children 1-59 months with clinical CAP according to the World Health Organization (WHO) criteria at Sachs' Children and Youth Hospital, Stockholm, Sweden. Children with rhonchi and indrawing underwent "bronchodilator challenge". C-reactive protein and nasopharyngeal PCR detecting 20 respiratory pathogens, were collected from all children. Etiology was defined according to an a priori defined algorithm based on microbiological, biochemical, and radiological findings. (3) Of 327 enrolled children, 107 (32%) required hospitalization; 91 (28%) received antibiotic treatment; 77 (24%) had a chest X-ray performed; and 60 (18%) responded to bronchodilator challenge. 243 (74%) episodes were classified as viral, 11 (3%) as mixed viral-bacterial, five (2%) as bacterial, two (0.6%) as atypical bacterial and 66 (20%) as undetermined etiology. After exclusion of children responding to bronchodilator challenge, the proportion of bacterial and mixed viral-bacterial etiology was 1% and 4%, respectively. (4) The novel TREND etiology algorithm classified the majority of clinical CAP episodes as of viral etiology, whereas bacterial etiology was uncommon. Defining CAP in children <5 years is challenging, and the WHO definition of clinical CAP is not suitable for use in children immunized with pneumococcal conjugate vaccines.
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| 8. |
- Källman, Erik, PhD, et al.
(författare)
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Simulations of valence excited states in coordination complexes reached through hard X-ray scattering
- 2020
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 22:16, s. 8325-8335
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Tidskriftsartikel (refereegranskat)abstract
- Hard X-ray spectroscopy selectively probes metal sites in complex environments. Resonant inelastic X-ray scattering (RIXS) makes it is possible to directly study metal-ligand interactions through local valence excitations. Here multiconfigurational wavefunction simulations are used to model valence K pre-edge RIXS for three metal-hexacyanide complexes by coupling the electric dipole-forbidden excitations with dipole-allowed valence-to-core emission. Comparisons between experimental and simulated spectra makes it possible to evaluate the simulation accuracy and establish a best-modeling practice. The calculations give correct descriptions of all LMCT excitations in the spectra, although energies and intensities are sensitive to the description of dynamical electron correlation. The consistent treatment of all complexes shows that simulations can rationalize spectral features. The dispersion in the manganese(iii) spectrum comes from unresolved multiple resonances rather than fluorescence, and the splitting is mainly caused by differences in spatial orientation between holes and electrons. The simulations predict spectral features that cannot be resolved in current experimental data sets and the potential for observing d-d excitations is also explored. The latter can be of relevance for non-centrosymmetric systems with more intense K pre-edges. These ab initio simulations can be used to both design and interpret high-resolution X-ray scattering experiments.
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| 9. |
- Lindh, J., et al.
(författare)
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En longitudinell studie av grupparbete i en nätbaserad kurs
- 2006
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Ingår i: Proceedings of the Netlearning Conference.
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Konferensbidrag (refereegranskat)abstract
- Den här artikeln diskuterar en longitudinell studie avseende en nätbaserad kurs som bedrevs vid Internationella Handelshögskolan i Jönköping under åren 2001-2004. Syftet med undersökningen har varit att studera möjligheter och problem som grupparbete på distans innebär. Under 2004 utvärderades huruvida introduktionen av ett synkront kommunikationsmedium skulle kunna uppmuntra kollaborativt lärande. Resultaten indikerar att det synkrona mediet kom att användas inom projektgrupper, men att detta inte ledde till en generellt ökad kommunikationsfrekvens. Sammantaget föreslår vi - utifrån våra studier - att det är särskilt viktigt att ge studenterna omfattande information om vad som krävs av dem innan kursen börjar. Forskare och lärare bör även vara införstådda med att vissa distansstudenter är negativt inställda till att arbeta i grupp, vilket annars är det mest förespråkade arbetssättet enligt litteraturen.
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| 10. |
- Lindh, Jenny M., et al.
(författare)
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Improving the cost-effectiveness of artificial visual baits for controlling the tsetse fly Glossina fuscipes fuscipes
- 2009
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Ingår i: PLoS Neglected Tropical Diseases. - : Public Library of Science (PLoS). - 1935-2735. ; 3:7, s. e474-
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Tidskriftsartikel (refereegranskat)abstract
- Tsetse flies, which transmit sleeping sickness to humans and nagana to cattle, are commonly controlled by stationary artificial baits consisting of traps or insecticide-treated screens known as targets. In Kenya the use of electrocuting sampling devices showed that the numbers of Glossina fuscipes fuscipes (Newstead) visiting a biconical trap were nearly double those visiting a black target of 100 cm x 100 cm. However, only 40% of the males and 21% of the females entered the trap, whereas 71% and 34%, respectively, alighted on the target. The greater number visiting the trap appeared to be due to its being largely blue, rather than being three-dimensional or raised above the ground. Through a series of variations of target design we show that a blue-and-black panel of cloth (0.06 m(2)) flanked by a panel (0.06 m(2)) of fine black netting, placed at ground level, would be about ten times more cost-effective than traps or large targets in control campaigns. This finding has important implications for controlling all subspecies of G. fuscipes, which are currently responsible for more than 90% of sleeping sickness cases.
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