Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures.

ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [Malone et al., J. Chem.

Nonalternating π-System Mediated Spin Coupling in Azulene Nitronyl Nitroxide Diradicals.

To explore the distinctions in spin coupling between the molecular bridges of alternating and nonalternating π-systems, we synthesized a pair of isoelectronic compounds, namely, and , by utilizing naphthalene and azulene (naphthalene = Na and azulene = Az) as the bridges, respectively. Moreover, we conducted assessments to predict the coupling paths for nonalternating azulene. Variable-temperature EPR (VT-EPR) and SQUID results consistently reveal that both and exhibit antiferromagnetic coupling interactions, with coupling constants of = -22.

TADF Blue Emitters with Balanced π-Conjugation─Design, Synthesis, Spectral Characterization, and a Model OLED with 8-(5-(-Butyl)-1,3,4-oxadiazol-2-yl)-,-bis(4-(-butyl)phenyl)dibenzo[,]furan-2-amine.

Blue organic light-emitting diodes (OLED) suffer from relatively short lifetimes and a comparatively low lighting efficiency. One of the approaches to improving their characteristics is the development of luminophores with the potential for thermally activated delayed fluorescence (TADF). Herein, a set of donor-spacer-acceptor compounds with potential for TADF are designed, synthesized, and computationally and spectroscopically characterized.

Inverted device architecture for high efficiency single-layer organic light-emitting diodes with imbalanced charge transport.

Many wide-gap organic semiconductors exhibit imbalanced electron and hole transport, therefore efficient organic light-emitting diodes require a multilayer architecture of electron- and hole-transport materials to confine charge recombination to the emissive layer. Here, we show that even for emitters with imbalanced charge transport, it is possible to obtain highly efficient single-layer organic light emitting diodes (OLEDs), without the need for additional charge-transport and blocking layers. For hole-dominated emitters, an inverted single-layer device architecture with ohmic bottom-electron and top-hole contacts moves the emission zone away from the metal top electrode, thereby more than doubling the optical outcoupling efficiency.

Survival Outcomes in Thyroid Cancer Patients with Co-Occurring Breast Cancer: Evidence of Mortality Risk Attenuation.

Background: Previous studies have reported a strong correlation between breast cancer (BC) and thyroid cancer (TC) incidence. However, the clinical and oncological impact of these associations are not yet fully understood. Here, we aimed to explore the differences in clinicopathological characteristics between TC patients with and without BC, and the effect of a history of positive BC on TC survival.

Peri-Alkylated Terrylenes and Ternaphthalenes Building-Blocks Towards Multi-Edge Nanographenes.

Since its first synthesis by Clar in 1948, terrylene - a fully connected ternaphthalene oligomer via naphthalene's peri-positions - has gained special focus within the rylene family, drawing interest for its unique chemical, structural, optoelectronic and single photon emission properties. In this study, we introduce a novel synthetic pathway that enhances the solubility of terrylene derivatives through complete peri-alkylation, while also facilitating extensions at the bay-positions. This approach not only broadens the scope of terrylene's chemical versatility but also opens new avenues for developing solution processable novel multi-edge nanographenes and tailoring electronic energy levels through topological edge structures.

Stable π-Extended Thio[7]helicene-Based Diradical with Predominant Through-Space Spin-Spin Coupling.

In this work, a novel π-extended thio[7]helicene scaffold was synthesized, where the α-position of the thiophene unit could be functionalized with bulky phenoxy radicals after considerable synthetic attempts. This open-shell helical diradical, , possesses high stability in the air, nontrivial π conjugation, persistent chirality, and a high diradical character ( of 0.998).

Synthesis and photoinduced behavior of DPP-anchored nitronyl nitroxides: a multifaceted approach.

Understanding and controlling spin dynamics in organic dyes is of significant scientific and technological interest. The investigation of 2,5-dihydropyrrolo[4,3-]pyrrolo-1,4-dione derivatives (DPPs), one of the most widely used dyes in many fields, has so far been limited to closed-shell molecules. We present a comprehensive joint experimental and computational study of DPP derivatives covalently linked to two nitronyl nitroxide radicals (DPP-NN).

The role of extracellular vesicle fusion with target cells in triggering systemic inflammation.

Extracellular vesicles (EVs) play a crucial role in intercellular communication by transferring bioactive molecules from donor to recipient cells. As a result, EV fusion leads to the modulation of cellular functions and has an impact on both physiological and pathological processes in the recipient cell. This study explores the impact of EV fusion on cellular responses to inflammatory signaling.

GDF15 linked to maternal risk of nausea and vomiting during pregnancy.

GDF15, a hormone acting on the brainstem, has been implicated in the nausea and vomiting of pregnancy, including its most severe form, hyperemesis gravidarum (HG), but a full mechanistic understanding is lacking. Here we report that fetal production of GDF15 and maternal sensitivity to it both contribute substantially to the risk of HG. We confirmed that higher GDF15 levels in maternal blood are associated with vomiting in pregnancy and HG.

A Terrylene-Anthraquinone Dyad as a Chromophore for Photothermal Therapy in the NIR-II Window.

A terrylenedicarboximide-anthraquinone dyad, , with absorption in the second near-infrared region (NIR-II) is obtained as a high-performance chromophore for photothermal therapy (PTT). The synthetic route proceeds by C-N coupling of amino-substituted terrylenedicarboximide (TMI) and 1,4-dichloroanthraquinone followed by alkaline-promoted dehydrocyclization. with extended π-conjugation exhibits an optical absorption band peaking at 1140 nm and extending into the 1500 nm range.

Is a bacterial biofilm in the lacrimal sac the cause of chronic refractory dacryocystitis? - A pilot study.

Purpose: A pilot study to identify bacterial biofilm in the lacrimal sacs of patients with chronic dacryocystitis, and in patients with epiphora but without discharge, using scanning electron microscopy.

Methods: Five patients: two with nasolacrimal duct obstruction without dacryocystitis, and three with dacryocystitis refractory to antibiotics, underwent external dacryocystorhinostomy. One control patient without infection was included.

Corrigendum: The pulmonary extracellular matrix is a bactericidal barrier against in chronic obstructive pulmonary disease (COPD): implications for an innate host defense function of collagen VI.

[This corrects the article DOI: 10.3389/fimmu.2018.

[How is The School Entrance Examination Carried Out in Germany? A Nationwide Survey of the German Public Health Departments.].

Objective: The aim of this study was to give an overview of the content, procedure and diagnostic methods used for the school entrance examination (SEE) in Germany. The focus was on the general implementation of the SEE and the developmental screening methods in the individual federal states of Germany.

Method: A total of 183 employees from the public health authorities from 15 different states took part in an online survey.

[Ready for school? An analysis of the developmental screening used as part of the school entrance examination in Germany].

The School Entrance Examination (SEE) provides important information about the educational needs of pre-school children and for health reporting. The SEE should reflect the latest scientific knowledge and generate high-quality data. To do this, it must meet scientific quality criteria and be continuously evaluated and further developed.

Fetally-encoded GDF15 and maternal GDF15 sensitivity are major determinants of nausea and vomiting in human pregnancy.

Human pregnancy is frequently accompanied by nausea and vomiting that may become severe and life-threatening, as in hyperemesis gravidarum (HG), the cause of which is unknown. Growth Differentiation Factor-15 (GDF15), a hormone known to act on the hindbrain to cause emesis, is highly expressed in the placenta and its levels in maternal blood rise rapidly in pregnancy. Variants in the maternal gene are associated with HG.

A multi-facetted patient safety resource-A qualitative interview study on hospital managers' perception of the nurse-led Rapid Response Team.

Aim: To explore hospital managers' perceptions of the Rapid Response Team.

Design: An explorative qualitative study using semi-structured individual interviews.

Methods: In September 2019, a qualitative interview study including nineteen hospital managers at three managerial levels in acute care hospitals was conducted.

Elimination of charge-carrier trapping by molecular design.

A common obstacle of many organic semiconductors is that they show highly unipolar charge transport. This unipolarity is caused by trapping of either electrons or holes by extrinsic impurities, such as water or oxygen. For devices that benefit from balanced transport, such as organic light-emitting diodes, organic solar cells and organic ambipolar transistors, the energy levels of the organic semiconductors are ideally situated within an energetic window with a width of 2.

Exoproducts of the Most Common Species in Cystic Fibrosis Evoke Similar Inflammatory Responses .

is a genus of Gram-negative rods, which can cause persistent airway infections in people with cystic fibrosis (CF). The knowledge about virulence and clinical implications of is still limited, and it is not fully established whether infections contribute to disease progression or if it is a marker of poor lung function. The most commonly reported species in CF is A.

Interprofessional Collaboration Between Nurses and Physicians in the Perioperative Period.

Purpose: To explore nurses' and physicians' experiences of the six dimensions of interprofessional (IP) collaboration when using Goal-Directed Therapy (GDT), and to examine how existing protocols on GDT facilitate the six dimensions of IP collaboration.

Design: A qualitative design using individual semi-structured interviews and participant observations.

Methods: A secondary analysis of data from participant observation and semi-structured interviews with nurses (n= 23) and physicians (n=12) in three departments of anesthesiology.

Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction.

We develop response-function algorithms for dipole moments and transition dipole moments for compressed multistate pair-density functional theory (CMS-PDFT). We use the method of undetermined Lagrange multipliers to derive analytical expressions and validate them using numerical differentiation. We test the accuracy of the magnitudes of predicted ground-state and excited-state dipole moments, the orientations of these dipole moments, and the orientation of transition dipole moments by comparison to experimental data.

Potential to enhance telephone cardiopulmonary resuscitation with improved instructions - findings from a simulation-based manikin study with lay rescuers.

Background: Telephone-Cardiopulmonary Resuscitation (T-CPR) significantly increases rate of bystander resuscitation and improves patient outcomes after out-of-hospital cardiac arrest (OHCA). Nevertheless, securing correct execution of instructions remains a difficulty. ERC Guidelines 2021 recommend standardised instructions with continuous evaluation.

Spirobifluorene Mediating the Spin-Spin Coupling of Nitronyl Nitroxide Diradicals.

To investigate the mechanism of this spiro conjugation magnetic behavior, we designed and synthesized three diradicals─, and . They are bridged by spirobifluorene and nitronyl nitroxide (NN) diradicals as the spin centers. Notably, by SQUID and electron paramagnetic resonance (EPR) zero-field splitting data analyses, the and diradicals exhibit intramolecular, distinctly antiferromagnetic (AF) coupling, with 2/ = -5.

Can drones save lives and money? An economic evaluation of airborne delivery of automated external defibrillators.

Background: Out-of-hospital cardiac arrest is one of the most frequent causes of death in Europe. Emergency medical services often struggle to reach the patient in time, particularly in rural areas. To improve outcome, early defibrillation is required which significantly increases neurologically intact survival.

First genome-wide association study of esophageal atresia identifies three genetic risk loci at , //, and .

Esophageal atresia with or without tracheoesophageal fistula (EA/TEF) is the most common congenital malformation of the upper digestive tract. This study represents the first genome-wide association study (GWAS) to identify risk loci for EA/TEF. We used a European case-control sample comprising 764 EA/TEF patients and 5,778 controls and observed genome-wide significant associations at three loci.