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We extend the local exchange (LK) algorithm [Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys. 2007, 126, 194106] to the calculation of analytical gradients with density fitting. We discuss the features of the screening procedure and demonstrate the possible advantages of using this formulation, which is easily interfaced to a standard integral-direct gradient code. With auxiliary basis set
We present a new software framework for Markov chain Monte Carlo sampling for simulation, prediction, and inference of protein structure. The software package contains implementations of recent advances in Monte Carlo methodology, such as efficient local updates and sampling from probabilistic models of local protein structure. These models form a probabilistic alternative to the widely used fragm
Former research indicates that the crack width close to the bar can be a better indicator for the risk for reinforcement corrosion than, as current concrete codes impose, the crack width at the concrete surface. In this paper a finite-element model is used to increase the understanding of how the crack width varies at different levels from the reinforcement and how different mechanisms control thi
The present study aimed to investigate the relationship between growth rate, final mass, and larval development, as well as how this relationship influences reproductive trade-offs, in the context of a gregarious life-style and the need to keep an optimal group size. We use as a model two sympatric populations of the pine processionary moth Thaumetopoea pityocampa, which occur in different seasons
The main functions of estrogen are associated with reproduction. However, estrogen has been shown to be of functional importance also in non-classic target organs. Previous studies, especially epidemiologic and clinical ones, have addressed estrogen's influence on periodontitis, suggesting that estrogen has a beneficial effect, but the biological mechanisms have not been identified. Estrogen exert
In the implementation of post-quantum primitives, it is well known that all computations that handle secret information need to be implemented to run in constant time. Using the Fujisaki-Okamoto transformation or any of its different variants, a CPA-secure primitive can be converted into an IND-CCA secure KEM. In this paper we show that although the transformation does not handle secret informatio
Monarchy was the dominant form of rule in the pre-modern era and it persists in a handful of countries. We propose a unified theoretical explanation for its rise and decline. Specifically, we argue that monarchy offers an efficient solution to the primordial problem of order where societies are large and citizens isolated from each other and hence have difficulty coordinating. Its efficiency is ch
Background: Patient education (PE) is a core treatment of osteoarthritis (OA) with the aim to increase persons’ knowledge, self-efficacy, and empowerment. Objective: To describe person’s various experiences of learning processes in PE for OA. Design: Phenomenography. Method: Semi-structured interviews were performed with the same persons, pre- (11) and post- (9) education. Results: Various experie
Objectives: The aim is to estimate agreement between two-dimensional transvaginal ultrasound (2D-TVS) and three-dimensional volume contrast imaging (3D-VCI) in diagnosing deep myometrial invasion (MI) and cervical stromal involvement (CSI) of endometrial cancer and to compare the two methods regarding inter-rater reliability and diagnostic accuracy. Methods: Fifteen ultrasound experts assessed off
I denna rapport redovisas populationstrender för 175 svenska fågelarter för åren 1975–2010. Fåglarna har räknats på vintern och på sommaren enligt strikt standardiserade metoder. Sommar- respektive vinterpunktrutter har räknats sedan 1975, i huvudsak i södra Sverige. Standardrutterna räknas också på sommaren men täcker hela Sverige. De har räknats sedan 1996. Vintern 2009/2010 räknades nästan 300 We present the results of the Swedish Bird Survey, run by the Department of Biology, Lund University, as a part of the National Monitoring Programme of the Swedish Environmental Protection Agency. The results for 2010 include data from 622 winter point count routes in 2009/2010 (35th winter), of which 281 were carried out during the Christmas/New Year count and 262 summer point count routes (36th
Background: Survivors of childhood cancer are at increased risk for a wide range of late effects. However, no large population-based studies have included the whole range of somatic diagnoses including subgroup diagnoses and all main types of childhood cancers. Therefore, we aimed to provide the most detailed overview of the long-term risk of hospitalisation in survivors of childhood cancer. Metho
In this thesis, an automatic emergency braking is developed using camera data. The vehicle used in the development is a Volvo XC90 equipped with a prototype version of a camera-based, automated parking system. The camera detection output is a 2D version of the static environment populated with obstacles represented by convex hulls. These are used to safely avoid real-world obstacles by braking if
Long working hours and burnout as well as other stress-related symptoms are common concerns amongst knowledge workers. An obvious solution might be to reduce working hours, for example, to a 30-hour workweek. Hence, this explorative study is interested in exploring the effects of the 30-hour workweek on knowledge workers. Object of study is a digital marketing agency; eleven semi-structured interv
Infrared (IR) spectroscopy has many advantages over optical, one of which is allowing us to see through intergalactic dust, letting us probe deeper into space and dust-dense regions such as galactic centers. However the investigating the IR spectral range is a relatively new field, owing to recent developments in detector technology, and stellar parameter determination in IR is not well researchedMillions of stars litter the night sky, and our understanding of how they were born is still developing. These burning orbs of gas are so far away that even the light they give off takes years to arrive to us on Earth. So how are we to measure anything about them if sending any equipment to their distant locations is unimaginable? Since the days of Newton, the only way we have been able to say any
In his book Skin Shows, Jack Halberstam posits that depictions of monsterhood in horror media can be directly comparable to different socially constructed identities, such as gender, and even transgender. But can such a comparison be made in a text regardless of its author’s biases and intentions? The purpose of this essay is to find out how the monsters in four of H. P. Lovecraft’s short stories
A design study of a horizontal neutron reflectometer adapted to the general baseline of the long pulse European Spallation Source (ESS) is presented. The instrument layout comprises advanced solutions for the neutron guide, high-resolution pulse shaping and beam bending onto a sample surface being thoroughly adjusted to the properties of the ESS. The length of this instrument is roughly 55 m, enab
