Van der Waals interactions in DFT made easy by Wannier functions

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly used DFT functionals fail to capture the essence of Van der Waals effects. Many attempts to correct for this problem have been proposed, which are not completely satisfactory because they are either very complex and computationally expensive or have a basic semiempirical character. We here describe a novel approach, based on the use of the Maximally-Localized Wannier functions, that appears to be promising, being simple, efficient, accurate, and transferable (charge polarization effects are naturally included). The results of test applications are presented.Comment: submitted to Phys. Rev. Let

3-D Registration on Carotid Artery imaging data: MRI for different timesteps

A common problem which is faced by the researchers when dealing with arterial carotid imaging data is the registration of the geometrical structures between different imaging modalities or different timesteps. The use of the "Patient Position" DICOM field is not adequate to achieve accurate results due to the fact that the carotid artery is a relatively small structure and even imperceptible changes in patient position and/or direction make it difficult. While there is a wide range of simple/advanced registration techniques in the literature, there is a considerable number of studies which address the geometrical structure of the carotid artery without using any registration technique. On the other hand the existence of various registration techniques prohibits an objective comparison of the results using different registration techniques. In this paper we present a method for estimating the statistical significance that the choice of the registration technique has on the carotid geometry. One-Way Analysis of Variance(ANOVA) showed that the p-values were <0.0001 for the distances of the lumen from the centerline for both right and left carotids of the patient case that was studied.Comment: 4 pages, 4 figures, 1 table, preprint submitted to IEEE-EMBC 201

Flexural Strengthening of Two-Way RC Slabs with Textile-Reinforced Mortar: Experimental Investigation and Design Equations

The application of textile-reinforced mortar (TRM) as a means of increasing the flexural capacity of two-way reinforced concrete (RC) slabs is experimentally investigated in this study. The parameters examined include the number of TRM layers, the strengthening configuration, the textile fibers material (carbon versus glass), and the role of initial cracking in the slab. For this purpose six largescale RC slabs were built and tested to failure under monotonic loading distributed at four points. It is concluded that TRM increases substantially the precracking stiffness, the cracking load, the postcracking stiffness, and eventually the flexural capacity of two-way RC slabs, whereas the strengthening configuration plays an important role in the effectiveness of the technique. Simple design equations that provide good estimation of the experimental flexural moment of resistance are proposed

The revised international autoimmune hepatitis score in chronic liver diseases including autoimmune hepatitis/overlap syndromes and autoimmune hepatitis with concurrent other liver disorders

Background. We conducted a study in order to determine the usefulness and diagnostic value of International Autoimmune Hepatitis Group (IAHG) score in non-autoimmune hepatitis (AIH) hepatic disorders as well as in AIH/overlap syndromes and in cases with coexistence of AIH and other liver diseases. Methods. We applied the IAHG score in 423 patients with liver diseases excluding patients with AIH, AIH/overlap syndromes and AIH with concurrent other liver disease namely, patients with chronic hepatitis B (n = 109), chronic hepatitis C (n = 95), chronic hepatitis D (n = 4), alchoholic liver disease (n = 28), non-alcoholic fatty liver disease (n = 55), autoimmune cholestatic liver diseases (n = 77), liver disorders of undefined origin (n = 32) and with miscellaneous hepatic disorders (n = 23). 24 patients with AIH associated with any kind of liver disorder including 10 patients with AIH/overlap syndromes and 14 AIH with concurrent other liver disease were also investigated. 43 patients with AIH consisted the control group. Results. The specificity of the score was 98.1% while the sensitivity in unmasking AIH in patients with either AIH/overlap syndromes or AIH with concurrent other liver diseases was only 50% and 78.6%. In the binary logistic regression model, the presence of other autoimmune diseases (p < 0.001), the total histological score (p < 0.001) and positivity for autoantibodies (p < 0.05) were identified as independent predictors for the presnce of AIH/ovea syndromes o AI with concurren other liver diseass. Conclusion. The IAHG scoring system has very good specificity for excluding AIH in patients with chronic liver diseases but not that sensitivity in order to unmask AIH/overlap syndromes or AIH with concurrent other liver diseases. The presence of other autoimmune diseases or autoantibody markers in the absence of hepatitis viral markers should alarm physicians for the possible presence of AIH either as "pure" AIH or in association with other liver disorders (AIH/overlap syndromes or AIH with concurrent other liver diseases). Under these conditions, liver histology seems essential and it must always be included in the work up of hepatic patients. © 2007 Papamichalis et al; licensee BioMed Central Ltd

Behandlungsempfehlungen Insomnie der Gruppe «Schlaf & Psychiatrie» der SGSSC

Die Insomnie ist eine häufige Störung der Schlaf-Wach-Regulation und tritt oft komorbid auf. Die nachfolgenden Behandlungsempfehlungen stellen evidenzbasierte Diagnostik- und Therapiestrategien vor und umfassen sowohl psychotherapeutische wie auch pharmakotherapeutische Interventionen. Diese Empfehlungen der Schweizerischen Gesellschaft für Schlafforschung, Schlafmedizin und Chronobiologie (SGSSC) für die Behandlung der Insomnie wurden auf Grundlage der Leitlinien der «European Sleep Research Society» (ESRS) von 2023 [1] sowie der S3-Leitlinie/Nationalen Versorgungsleitlinie «Nicht erholsamer Schlaf/Schlafstörungen» der Deutschen Gesellschaft für Schlafforschung und Schlafmedizin (DGSM) von 2017 [2] erstellt. Sie geben nicht unbedingt die Ansicht der SMF-Redaktion wieder. Der Inhalt untersteht der redaktionellen Verantwortung der unterzeichnenden Fachgesellschaft bzw. Arbeitsgruppe

Chemically selective alternatives to photoferroelectrics for polarization-enhanced photocatalysis: the untapped potential of hybrid inorganic nanotubes

Linear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible. Strategies are proposed to increase the NT polarization for maximally enhanced electron–hole separation

Shear strengthening of full-scale RC T-beams using textile-reinforced mortar and textile-based anchors

This paper presents a study on the effectiveness of TRM jacketing in shear strengthening of full-scale reinforced concrete (RC) T-beams focussing on the behaviour of a novel end-anchorage system comprising textile-based anchors. The parameters examined in this study include: (a) the use of textile-based anchors as end-anchorage system of TRM U-jackets; (b) the number of TRM layers; (c) the textile properties (material, geometry); and (d) the strengthening system, namely textile-reinforced mortar (TRM) jacketing and fibre-reinforced polymer (FRP) jacketing for the case without anchors. In total, 11 full-scale RC T-beams were constructed and tested as simply supported in three-point bending. The results showed that: (a) The use of textile-based anchors increases dramatically the effectiveness of TRM U-jackets; (b) increasing the number of layers in non-anchored jackets results in an almost proportional increase of the shear capacity, whereas the failure mode is altered; (c) the use of different textile geometries with the same reinforcement ratio in non-anchored jackets result in practically equal capacity increase; (d) TRM jackets can be as effective as FRP jackets in increasing the shear capacity of full-scale RC T-beams. Finally, a simple design model is proposed to calculate the contribution of anchored TRM jackets to the shear capacity of RC T-beams

Bond between textile-reinforced mortar (TRM) and concrete substrates: experimental investigation

This paper presents an extended experimental study on the bond behaviour between textile-reinforced mortar (TRM) and concrete substrates. The parameters examined include: (a) the bond length (from 50 mm to 450 mm); (b) the number of TRM layers (from one to four); (c) the concrete surface preparation (grinding versus sandblasting); (d) the concrete compressive strength (15 MPa or 30 MPa); (e) the textile coating; and (f) the anchorage through wrapping with TRM jackets. For this purpose, a total of 80 specimens were fabricated and tested under double-lap direct shear. It is mainly concluded that: (a) after a certain bond length (between 200 mm and 300 mm for any number of layers) the bond strength marginally increases; (b) by increasing the number of layers the bond capacity increases in a non-proportional way, whereas the failure mode is altered; (c) concrete sandblasting is equivalent to grinding in terms of bond capacity and failure mode; (d) concrete compressive strength has a marginal effect on the bond capacity; (e) the use of coated textiles alters the failure mode and significantly increases the bond strength; and (f) anchorage of TRM through wrapping with TRM jackets substantially increases the ultimate load capacity

Three-dimensional reconstruction of coronary arteries and plaque morphology using CT angiography - comparison and registration with IVUS

Background: The aim of this study is to present a new methodology for three-dimensional (3D) reconstruction of coronary arteries and plaque morphology using Computed Tomography Angiography (CTA). Methods: The methodology is summarized in six stages: 1) pre-processing of the initial raw images, 2) rough estimation of the lumen and outer vessel wall borders and approximation of the vessel's centerline, 3) manual adaptation of plaque parameters, 4) accurate extraction of the luminal centerline, 5) detection of the lumen - outer vessel wall borders and calcium plaque region, and 6) finally 3D surface construction. Results: The methodology was compared to the estimations of a recently presented Intravascular Ultrasound (IVUS) plaque characterization method. The correlation coefficients for calcium volume, surface area, length and angle vessel were 0.79, 0.86, 0.95 and 0.88, respectively. Additionally, when comparing the inner and outer vessel wall volumes of the reconstructed arteries produced by IVUS and CTA the observed correlation was 0.87 and 0.83, respectively. Conclusions: The results indicated that the proposed methodology is fast and accurate and thus it is likely in the future to have applications in research and clinical arena