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The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the pl

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 mor

The association between contextual factors and health inequalities is well documented, also in Brazil. However, questions about how contextual factors actually affect health and well-being persist. The aim of this qualitative study was to explore how contextual factors-i.e., social stratification and neighborhood opportunity structures-are manifested in the lives of the residents of a vulnerable d

The objective of this paper is to outline and discuss the key elements of an EU industrial development policy consistent with the Paris Agreement. We also assess the current EU Industrial Strategy proposal against these elements. The “well below 2 °C” target sets a clear limit for future global greenhouse gas emissions and thus strict boundaries for the development of future material demand, indus

High blood cholesterol is typically considered a feature of wealthy western countries1,2. However, dietary and behavioural determinants of blood cholesterol are changing rapidly throughout the world3 and countries are using lipid-lowering medications at varying rates. These changes can have distinct effects on the levels of high-density lipoprotein (HDL) cholesterol and non-HDL cholesterol, which

Prominent features of HD neuropathology are the intranuclear and cytoplasmic inclusions of huntingtin and striatal and cortical neuronal cell death. Recently, synaptic defects have been reported on HD-related studies, including impairment of neurotransmitter release and alterations of synaptic components. However, the definite characteristics of synapse dysfunction and the underlying mechanisms re

Soil mineral weathering is one of the major sources of base cations (BC), which play a dual role in forest ecosystems: they function as plant nutrients and buffer against the acidification of catchment runoff. On a long-term basis, soil weathering rates determine the highest sustainable forest productivity that does not cause acidification. It is believed that the hydrologic residence time plays a

Air pollution is estimated to cause more than 7000 deaths annually in Sweden alone. To reduce the impact of air pollution and to plan and build sustainable cities, it is vital that research is translated into efficient decisions and practice. However, how do civil servants in a municipality access research results? How do they normally find relevant information, and what obstacles are there to acc

Physical exercise for patients treated with allogeneic haematopoietic stem cell transplantation (allo-HSCT) has shown positive effects on the quality of life and fatigue in experimental trials. However, there is a need for longitudinal evaluation of exercise programmes implemented in a real-world clinical setting. The aim of this prospective study was to evaluate the impact of an exercise programm

Extensive deuterium NMR relaxation data are presented for two specifically deuterium labeled surfactants forming bicontinuous cubic phases with water. 2H spin-lattice (R1) and spin-spin (R2) relaxation rates were measured over an extended frequency range from 2 to 60 MHz. The data are interpreted with an existing theoretical framework for spin relaxation in bicontinuous cubic phases, which takes i

We present an updated analysis of isospin-violating corrections to ϵ0=ϵ in the framework of chiral perturbation theory, taking advantage of the currently improved knowledge on quark masses and nonperturbative parameters. The role of the different ingredients entering into the analysis is carefully assessed. Our final result is ωeff = 0:110 +0:090 -0:088 [1].

ϒ production in p–Pb interactions is studied at the centre-of-mass energy per nucleon–nucleon collision sNN=8.16 TeV with the ALICE detector at the CERN LHC. The measurement is performed reconstructing bottomonium resonances via their dimuon decay channel, in the centre-of-mass rapidity intervals 2.03

This open access book contributes new theoretical and comparative insights on migrant agency, undocumentedness and informality in non-Western, non-democratic migration regimes. The book is conceived as a critical reflection on the contemporary migration regime scholarship, and, more generally, on comparative migration studies, which primarily focus on migrants’ experiences and immigration policies

Background: Several neurotransmitters are expressed in the neurons of the trigeminal ganglion. One such signalling molecule is the pituitary adenylate cyclase-activating peptide (PACAP). PACAP signalling has been suggested to have a possible role in the pathophysiology of primary headaches. Objective: The present study was designed to investigate the relationship between PACAP and calcitonin gene-

Background: Lesions of the Ampulla of Vater are a rare condition and represent <10% of peri-ampullary neoplasms. Nevertheless, ampullary adenomas have the potential for malignant transformation to ampullary carcinomas by an adenoma-to-carcinoma sequence. Thus, adequate patient selection and complete resection (R0) of non-invasive ampullary lesions either by endoscopic papillectomy (EP), surgical a

Work hardening layer on and beneath the machined surface is one of the key factors that affects the performance and service time of the final component. However, the mechanism of the work hardening generation and its behavior are still great challenges and open issues to the academic and industry. In this paper, an investigation of the work hardening layer generated by chamfered tools is conducted

In a k-step adaptive linear multistep methods the coefficients depend on the k − 1 most recent step size ratios. In a similar way, both the actual and the estimated local error will depend on these step ratios. The classical error model has been the asymptotic model, chp+ 1y(p+ 1)(t), based on the constant step size analysis, where all past step sizes simultaneously go to zero. This does not refle

A handful of studies have investigated sexually antagonistic constraints on achieving sex-specific fitness optima, although exclusively through male-genome-limited evolution experiments. In this article, we established a female-limited X chromosome evolution experiment, where we used an X chromosome balancer to enforce the inheritance of the X through the matriline, thus removing exposure to male