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This paper presents the coupled cluster/molecular mechanics (CC/MM) and self-consistent field/molecular mechanics (SCF/MM) approaches for wavefunctions, energies and response properties. Two physically different theories are derived, the mean-field and the direct-field interaction approaches, together with expressions for the optimization condition of both variational and non-variational wavefunct
Aims/hypothesis Post-translational modifications, such as isomerisation of native proteins, may create new antigenic epitopes and play a role in the development of the autoimmune response. Protein-L-isoaspartate (D-aspartate) O-methyltransferase (PIMT), encoded by the gene PCMT1, is an enzyme that recognises and repairs isomerised Asn and Asp residues in proteins. The aim of this study was to asse
BACKGROUND: The purpose of this study was to analyze the impact of stent-graft design and operator skills on outcomes after endovascular abdominal aortic aneurysm repair. STUDY DESIGN: One hundred sixty-four patients (mean age 71 years) underwent stent-graft repair. Patients were treated with four different types of stent-graft: first-generation (n = 58) and second-generation (n = 17) Ivancev-Malm
Purpose: Many centers aim to plan liver transarterial radioembolization (TARE) with dosimetry, even without CT-based attenuation correction (AC), or with unoptimized scatter correction (SC) methods. This work investigates the impact of presence vs absence of such corrections, and limited spatial resolution, on 3D dosimetry for TARE. Methods: Three voxelized phantoms were derived from CT images of
A new product, the surface emissions trap (cTrap), a device developed to stop and bind emissions effectively while having virtually no resistance to water vapor, was installed on a PVC flooring in a school with IAQ complaints. After the installation air concentrations of 2-ethylhexanol decreased rapidly and staff and students reported a considerably improved perceived IAQ. The amounts of 2-ethylhe
This article provides an overview of some of the complex issues involved in reconstructing and visualizing past landscapes. It discusses the importance of empirical data and introduces some of the terminology necessary for understanding methods which are often considered more in the domain of the natural sciences than humanities. Current methods and practices are put in the context of environmenta
Secondary objectives:Secondary objectives:P Primary objective: To assess whether head midline position compared with any other head position is more effective in prevention or extension of germinal matrix-intraventricular hemorrhage in infants born at ≤ 32 weeks' gestational age. Secondary objectives: To perform subgroup analyses regarding gestational age, birth weight, intubated versus not intuba
The prescriptive approach to crisis communication strategy (CCS) selection has long been criticized for lack of flexibility and adaptability. To address this issue, this study proposes an emergent approach to strategy formulation by focusing on contextual impacts on social media crises and their implications for CCS. An online discussion on Sina Weibo, a Chinese microblogging platform, about a hig
Simple models are less input demanding and their calibration involves a lower number of parameters, however their general applicability to vast areas must be tested. We analysed if a simple ecosystem model (PRELES) can be applied to estimate carbon and water fluxes of Boreal forests at regional scale. Multi-site (M-S) and site-specific (S-S) calibrations were compared using evapotranspiration (ET)
Urban green infrastructure (UGI) has been increasingly promoted as a key measure to mitigate heat stress in cities caused by the urban heat island effect and climate change impacts, including climate variability and extremes. However, comparable information concerning the performance of different UGI types to moderate such impacts is mostly lacking. This creates serious challenges for urban planne
Background: Symptoms have been identified as a core outcome domain for atopic eczema (AE) trials. Various instruments exist to measure symptoms in AE, but they vary in quality and there is a lack of standardization between clinical trials. Our objective was to systematically evaluate the quality of the evidence on the measurement properties of AE symptom instruments, thereby informing consensus di
The need for deep decarbonisation in the energy intensive basic materials industry is increasingly recognised. In light of the vast future potential for renewable electricity the implications of electrifying the production of basic materials in the European Union is explored in a what-if thought-experiment. Production of steel, cement, glass, lime, petrochemicals, chlorine and ammonia required 125
We present the PalCom Object Notation, a textual data representation format for communication between internet of things which support binary and textual data. The format does not require parsing of user data (or the “payload”) and is thus efficient to use also for large binary values such as digital images, audio and video as well as for short textual values. These can be mixed in the same messag
The electric and magnetic polarizabilities of the proton are now well known, owing to Compton scattering measurements on hydrogen targets; however, the neutron polarizabilities are still relatively uncertain, compared to the proton values. To address this problem, a multiinstitutional collaboration has conducted a program of elastic Compton scattering experiments on deuterium at the MAX IV Laborat
Complex formation between Pd(H2O)(4)(2+) and maleic acid (H(2)A) has been studied at 25 degrees C and 2.00 M ionic strength in acidic aqueous solution. Reaction takes place with 1:1 stoichiometry. The kinetics has been followed by use of stopped-flow spectrophotometry under pseudo-first-order conditions with maleic acid in excess. In the concentration ranges 0.01 less than or equal to [H(2)A](tot)
Conditional knockout mice are commonly used to study the function of specific genes in hematopoiesis. Different promoters that drive Cre expression have been utilized, with the interferon-inducible Mx1-Cre still being the most commonly used “deleter strain” in experimental hematology. However, different pitfalls associated with this system could lead to misinterpretation in functional studies. We
This article presents and argues for a collaborative model for disaster risk management in the Southern African Development Community (SADC). The research employed a qualitative study through a literature review and empirical research through focus group interviews to realize its objectives. As a key theory of multinational collaboration, neoliberal institutionalism—a subset of the international r
