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On the difference between additive and subtractive QM/MM calculations

The combined quantum mechanical (QM) and molecular mechanical (MM) approach (QM/MM) is a popular method to study reactions in biochemical macromolecules. Even if the general procedure of using QM for a small, but interesting part of the system and MM for the rest is common to all approaches, the details of the implementations vary extensively, especially the treatment of the interface between the

Reply to Comment on 'The climate mitigation gap : Education and government recommendations miss the most effective individual actions'

In their comment piece, van Basshuysen and Brandstedt raise three main issues: first, whether population at the global scale, or individual family planning decisions, are relevant for climate change mitigation; second, they offer useful critiques of the methodologies to attribute greenhouse gas emissions for the choice to have a child; and third, they question the appropriate ethical responsibilit

Neutron diffraction measurements on a reference metallic sample with a high-efficiency GEM side-on 10B-based thermal neutron detector

The upgraded version of the GEM side-on thermal neutron detector was successfully tested in a neutron diffraction experiment on a reference sample using the INES diffractometer at the ISIS spallation neutron source, UK. The performance of the new 10B4C-based detector is compared to that of a standard 3He tube, operating at the instrument as a part of the detectors assembly. The results show that t

IDO : Modelling a serious educational game based on hands approach for training dementia carers

Dementia is one of the burdensome diseases in older age for which there is no cure known. The demand for carers of dementia patients is growing as the population ages. We analyse serious games as an approach to provide dementia carers with training on care related problem solving and modelling real-world cases. We present the behaviour model of improved care process by applying serious games, desc

Emergent, distributed, and orchestrated : Understanding leadership through frame analysis

Leadership scholars are beginning to understand leadership as a distributed phenomenon, produced in interaction and emerging in social situations. Although this perspective has contributed to understanding leadership processes in more detail, it has also been noted that its proponents have largely neglected power and asymmetrical hierarchical relations. In this paper, I address these issues by dra

Search for a new heavy gauge-boson resonance decaying into a lepton and missing transverse momentum in 36 fb - 1 of pp collisions at √s=13 TeV with the ATLAS experiment

The results of a search for new heavy W′ bosons decaying to an electron or muon and a neutrino using proton–proton collision data at a centre-of-mass energy of s=13 TeV are presented. The dataset was collected in 2015 and 2016 by the ATLAS experiment at the Large Hadron Collider and corresponds to an integrated luminosity of 36.1 fb-1. As no excess of events above the Standard Model prediction is

An overview of the transport of liquid molecules through structured polymer films, barriers and composites – Experiments correlated to structure-based simulations

Films engineered to control the transport of liquids are widely used through society. Examples include barriers in packaging, wound care products, and controlled release coatings in pharmaceutics. When observed at the macroscopic scale such films commonly appear homogeneous, however, a closer look reveals a complex nano- and microstructure that together with the chemical properties of the differen

Deswelling behaviour of ionic microgel particles from low to ultra-high densities

The swelling of ionic microgel particles is investigated at a wide range of concentrations using a combination of light, X-ray and neutron scattering techniques. We employ a zero-average contrast approach for small-angle neutron scattering experiments, which enables a direct determination of the form factor at high concentrations. The observed particle size initially decreases strongly with the pa

Physical properties of the heterojunction MoOx/n-CdTe as a function of the parameters of CdTe crystals

MoOx/n-CdTe photosensitive heterostructures were prepared by the deposition of molybdenum oxide thin films onto three different n-type CdTe substrates (ρ1=0.4 Ωfirst>cm, ρ2=10 Ωfirst>cm, ρ3=40 Ωfirst>cm) by DC reactive magnetron sputtering. The height of the potential barrier and series resistance of the MoOx/CdTe heterojunctions were investigated. The dominating current transport mechanisms throu

Strong-coupling theory of counterions between symmetrically charged walls : From crystal to fluid phases

We study thermal equilibrium of classical pointlike counterions confined between symmetrically charged walls at distance d. At very large couplings when the counterion system is in its crystal phase, a harmonic expansion of particle deviations is made around the bilayer positions, with a free lattice parameter determined from a variational approach. For each of the two walls, the harmonic expansio

Host instar influence on offspring sex ratio and female preference of Neodryinus typhlocybae (Ashmead) (Hymenoptera, Dryinidae) parasitoid of Metcalfa pruinosa (Say) (Homoptera, Flatidae)

The parasitoid wasp Neodryinus typhlocybae (Ashmead) was introduced to Europe for the biological control of nearctic planthopper Metcalfa pruinosa (Say), which causes severe damage to both crops and ornamental species in the absence of specialized natural enemies. We performed a series of experiments to evaluate the host instar preference and the effects on parasitoid offspring sex. Results showed

Children’s use of gesture and action with static and dynamic verbs

The present study investigates the use of gestures by 18-, 24- and 30-month-old Swedish children, as well as their practical actions in coordination with verbs. Previous research on connections between children’s verbs and gestures has mainly focused only on iconic gestures and action verbs. We expand the research foci in two ways: we look both at gestures and at practical actions, examining how t

Blood parasites shape extreme major histocompatibility complex diversity in a migratory passerine

Pathogens are one of the main forces driving the evolution and maintenance of the highly polymorphic genes of the vertebrate major histocompatibility complex (MHC). Although MHC proteins are crucial in pathogen recognition, it is still poorly understood how pathogen-mediated selection promotes and maintains MHC diversity, and especially so in host species with highly duplicated MHC genes. Sedge wa

Tuning biomimetic membrane barrier properties by hydrocarbon, cholesterol and polymeric additives

The barrier properties of cellular membranes are increasingly attracting attention as a source of inspiration for designing biomimetic membranes. The broad range of potential technological applications makes the use of lipid and lately also polymeric materials a popular choice for constructing biomimetic membranes, where the barrier properties can be controlled by the composition of the membrane c

Moocar – online-kurser med global räckvidd: en lägesrapport och några lärdomar

Digitala plattformar som erbjuder så kallade Massive Open Online Courses (MOOCs) är sedan några år tillbaka ett fenomen som växt sig gradvis starkare. Moocar har lyfts fram som ett lovande exempel på tillgängliggörandet av universitetsutbildning till en bredare allmänhet och som rätt använt också har potential att nå nya studieovana målgrupper runt om på jorden. Fördelarna till trots, har utveckli

Sustainability and Precious Care in Tourism Lifestyle Enterprise : TEFI10 Conference 3-6 June 2018 Pyhätunturi, Finland

In modernity’s tourism, nature is just a resource. In modernity, enterprises exploit human and natural resources, churning out products to feed the modern desire to consume. In the process, people and nature are carelessly ‘used up’. Thus, Brundtland’s famous exhortation for sustainable development (Brundtland, 1987) remains unheeded, and the rhetoric of sustainable tourism (Bramwell & Lane, 1