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Sökning: WFRF:(Boman K.) > Kungliga Tekniska Högskolan

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1.
  • Aidas, Kestutis, et al. (författare)
  • The Dalton quantum chemistry program system
  • 2014
  • Ingår i: Wiley Interdisciplinary Reviews. Computational Molecular Science. - : Wiley. - 1759-0876. ; 4:3, s. 269-284
  • Tidskriftsartikel (refereegranskat)abstract
    • Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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2.
  • Bertels, K., et al. (författare)
  • Risk and crises management in complex systems
  • 2005
  • Ingår i: Micro Meso Macro. - New Jersey : World Scientific Publishing. - 9789812701404 - 9789812389183 - 9812389180 ; , s. 305-316
  • Bokkapitel (refereegranskat)
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  • Brouwers, Lisa, et al. (författare)
  • Micro-simulation of a smallpox outbreak using official register data
  • 2010
  • Ingår i: Eurosurveillance. - : European Centre for Disease Control and Prevention (ECDC). - 1560-7917 .- 1025-496X. ; 15
  • Tidskriftsartikel (refereegranskat)abstract
    • To explore the efficacy of four vaccine-based policy strategies (ring vaccination, targeted vaccination, mass vaccination, and pre-vaccination of healthcare personnel combined with ring vaccination) for controlling smallpox outbreaks in Sweden, disease transmission on a spatially explicit social network was simulated. The mixing network was formed from high-coverage official register data of the entire Swedish population, building on the Swedish Total Population Register, the Swedish Employment Register, and the Geographic Database of Sweden. The largest reduction measured in the number of infections was achieved when combining ring vaccination with a pre-vaccination of healthcare personnel. In terms of per dose effectiveness, ring vaccination was by far the most effective strategy. The results can to some extent be adapted to other diseases and environments, including other countries, and the methods used can be analysed in their own right.
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  • Gyllenbäck, K. B., et al. (författare)
  • Narrative bridging
  • 2011
  • Ingår i: Proceedings Design Computing and Cognition ’10. - Dordrecht : Springer Netherlands. ; , s. 525-544
  • Konferensbidrag (refereegranskat)abstract
    • In the design of interactive media, various forms of intuitive practice come into play. It might prove tempting to use templates and strong narrative structures instead of developing the narrative directly for interactive media. This leads towards computer implementation too swiftly. The narrative bridging method focuses on the initial design phase, in which the conceptual modeling takes place. The purpose is to provide designers with a non-intrusive method that supports the design process without interfering with its creative elements. The method supports the sentient construction of digital games with a narrative, with the ultimate goal of enhancing the player's experience. A prototype test served as a first evaluation, and two games from that test are showcased here for the purpose of illustrating the hands-on use of narrative bridging. The test demonstrated that the method could aid time-constrained design, and in the process detect inconsistencies that could prevent the design team from making improvements. The method also provided teams with a shared vocabulary and outlook.
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  • Hayes, Joseph F., et al. (författare)
  • Prediction of individuals at high risk of chronic kidney disease during treatment with lithium for bipolar disorder
  • 2021
  • Ingår i: BMC Medicine. - : Springer Nature. - 1741-7015. ; 19:1
  • Tidskriftsartikel (refereegranskat)abstract
    • Background Lithium is the most effective treatment in bipolar disorder. Its use is limited by concerns about risk of chronic kidney disease (CKD). We aimed to develop a model to predict risk of CKD following lithium treatment initiation, by identifying individuals with a high-risk trajectory of kidney function. Methods We used United Kingdom Clinical Practice Research Datalink (CPRD) electronic health records (EHRs) from 2000 to 2018. CPRD Aurum for prediction model development and CPRD Gold for external validation. We used elastic net regularised regression to generate a prediction model from potential features. We performed discrimination and calibration assessments in an external validation data set. We included all patients aged >= 16 with bipolar disorder prescribed lithium. To be included patients had to have >= 1 year of follow-up before lithium initiation, >= 3 estimated glomerular filtration rate (eGFR) measures after lithium initiation (to be able to determine a trajectory) and a normal (>= 60 mL/min/1.73 m(2)) eGFR at lithium initiation (baseline). In the Aurum development cohort, 1609 fulfilled these criteria. The Gold external validation cohort included 934 patients. We included 44 potential baseline features in the prediction model, including sociodemographic, mental and physical health and drug treatment characteristics. We compared a full model with the 3-variable 5-year kidney failure risk equation (KFRE) and a 3-variable elastic net model. We used group-based trajectory modelling to identify latent trajectory groups for eGFR. We were interested in the group with deteriorating kidney function (the high-risk group). Results The high risk of deteriorating eGFR group included 191 (11.87%) of the Aurum cohort and 137 (14.67%) of the Gold cohort. Of these, 168 (87.96%) and 117 (85.40%) respectively developed CKD 3a or more severe during follow-up. The model, developed in Aurum, had a ROC area of 0.879 (95%CI 0.853-0.904) in the Gold external validation data set. At the empirical optimal cut-point defined in the development dataset, the model had a sensitivity of 0.91 (95%CI 0.84-0.97) and a specificity of 0.74 (95% CI 0.67-0.82). However, a 3-variable elastic net model (including only age, sex and baseline eGFR) performed similarly well (ROC area 0.888; 95%CI 0.864-0.912), as did the KFRE (ROC area 0.870; 95%CI 0.841-0.898). Conclusions Individuals at high risk of a poor eGFR trajectory can be identified before initiation of lithium treatment by a simple equation including age, sex and baseline eGFR. Risk was increased in individuals who were younger at commencement of lithium, female and had a lower baseline eGFR. We did not identify strong predicters of eGFR decline specific to lithium-treated patients. Notably, lithium duration and toxicity were not associated with high-risk trajectory.
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9.
  • Willenheimer, Ronnie, et al. (författare)
  • Definition av diastolisk hjärtsvikt
  • 2007
  • Ingår i: Läkartidningen. - 0023-7205 .- 1652-7518. ; 104:34, s. 2333-2337
  • Tidskriftsartikel (refereegranskat)
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