Effect of artificial lung fiber bundle geometric design on micro- and macro-scale clot formation.

The hollow fiber membrane bundle is the functional component of artificial lungs, transferring oxygen to and carbon dioxide from the blood. It is also the primary location of blood clot formation and propagation in these devices. The geometric design of fiber bundles is defined by a narrow set of parameters that determine gas exchange efficiency and blood flow resistance, principally: fiber packing density, path length, and frontal area.

PROTOCOL: Is the CEO/employee pay ratio related to firm performance in publicly traded companies?

One goal of this systematic review is to assess whether the pay ratio, that is, the relative difference between the compensation a firm's CEO receives and that of its nonmanagerial employees, is related to subsequent firm performance. A second goal is to identify factors influencing this relationship across publicly traded firms, including the pay ratio's perceived fairness by employees, the firm's business strategy, and related factors.

Nanocarrier foliar uptake pathways affect delivery of active agents and plant physiological response.

Layered double hydroxide (LDH) nanoparticles enable foliar delivery of genetic material, herbicides, and nutrients to promote plant growth and yield. Understanding the foliar uptake route of nanoparticles is needed to maximize their effectiveness and avoid unwanted negative effects. In this study, we investigated how delivering layered double hydroxide ( = 37 ± 1.

Morphological and molecular control of chemical vapor deposition (CVD) polymerized polythiophene thin films.

Oxidative chemical vapor deposition (oCVD) has emerged as one of the most promising techniques for conjugated polymer deposition, especially for unsubstituted polythiophene thin films. oCVD overcomes the insolubility challenge that unsubstituted polythiophene (PT) presents and adds the ability to control morphological and molecular structure. This control is important for enhancing the performance of devices which incorporate organic conductors.

Fe nuclear resonance vibrational spectroscopic studies of tetranuclear iron clusters bearing terminal iron(iii)-oxido/hydroxido moieties.

Fe nuclear resonance vibrational spectroscopy (NRVS) has been applied to study a series of tetranuclear iron ([Fe]) clusters based on a multidentate ligand platform (L) anchored by a 1,3,5-triarylbenzene linker and pyrazolate or (butylamino)pyrazolate ligand (PzNH Bu). These clusters bear a terminal Fe(iii)-O/OH moiety at the apical position and three additional iron centers forming the basal positions. The three basal irons are connected with the apical iron center a μ-oxido ligand.

Searching and reporting in Campbell Collaboration systematic reviews: A systematic assessment of current methods.

The search methods used in systematic reviews provide the foundation for establishing the body of literature from which conclusions are drawn and recommendations made. Searches should aim to be comprehensive and reporting of search methods should be transparent and reproducible. Campbell Collaboration systematic reviews strive to adhere to the best methodological guidance available for this type of searching.

Utility of D-dimer in predicting pulmonary embolism in patients with COVID-19 presenting to the emergency department.

Objectives: While our understanding of coronavirus disease 2019 (COVID-19) has evolved, uncertainty remains regarding utility of previously established pulmonary embolism (PE) screening guidelines in patients with COVID-19. Many studies have investigated the efficacy of D-dimer (DD) screenings for patients with COVID-19 admitted to inpatient services, but few have evaluated patients in the emergency department (ED). The purpose of this study was to investigate utility of DD threshold for PE screening in patients with COVID-19 presenting to the ED.

screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations.

The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge series is focused on identifying small molecule inhibitors of protein targets using computational methods. Each challenge contains two phases, hit-finding and follow-up optimization, each of which is followed by experimental validation of the computational predictions. For the CACHE Challenge #1, the Leucine-Rich Repeat Kinase 2 (LRRK2) WD40 Repeat (WDR) domain was selected as the target for hit-finding and optimization.

PROTOCOL: Abortion and mental health outcomes: A systematic review and meta-analysis.

This is a protocol for a systematic review and meta-analysis of research on mental health outcomes of abortion. Does abortion increase the risk of adverse mental health outcomes? That is the central question for this review. Our review aims to inform policy and practice by locating, critically appraising, and synthesizing empirical evidence on associations between abortion and subsequent mental health outcomes.

Bright near-infrared emission from the Au(SR) nanocluster.

The synthesis of atomically precise gold nanoclusters with high photoluminescence quantum yield (PLQY) in the near-infrared (NIR) region and understanding their photoluminescence mechanism are crucial for both fundamental science and practical applications. Herein, we report a highly luminescent, molecularly pure Au(PET) (PET = 2-phenylethanethiolate) nanocluster with PLQY of 19% in the NIR range (915 nm). Steady state and time-resolved PL analyses, as well as temperature-dependent PL measurements reveal the emission nature of Au(PET), which consists of prompt fluorescence (weak), thermally activated delayed fluorescence (TADF), and phosphorescence (predominant).

Accessing a synthetic FeMn core to model biological heterobimetallic active sites.

Metalloproteins with dinuclear cores are known to bind and activate dioxygen, with a subclass of these proteins having active sites containing FeMn cofactors and activities ranging from long-range proton-coupled electron transfer (PCET) to post-translational peptide modification. While mechanistic studies propose that these metallocofactors access FeMn intermediates, there is a dearth of related synthetic analogs. Herein, the first well-characterized synthetic Fe-(μ-O)-Mn complex is reported; this complex shows similar spectroscopic features as the catalytically competent FeMn intermediate X found in Class Ic ribonucleotide reductase and demonstrates PCET function towards phenolic substrates.

Does chief executive compensation predict financial performance or inaccurate financial reporting in listed companies: A systematic review.

Background: Financial incentives for chief executive officers (CEOs) are thought to motivate them to lead their company toward achieving important business objectives. Based on the Rousseau et al. (2019) protocol, this systematic review assesses the predictive effects of CEO incentives on certain business outcomes.

Δ machine learning for reaction property prediction.

The emergence of Δ-learning models, whereby machine learning (ML) is used to predict a correction to a low-level energy calculation, provides a versatile route to accelerate high-level energy evaluations at a given geometry. However, Δ-learning models are inapplicable to reaction properties like heats of reaction and activation energies that require both a high-level geometry and energy evaluation. Here, a Δ-learning model is introduced that can predict high-level activation energies based on low-level critical-point geometries.

Electron transport through supercrystals of atomically precise gold nanoclusters: a thermal bi-stability effect.

Nanoparticles (NPs) may behave like atoms or molecules in the self-assembly into artificial solids with stimuli-responsive properties. However, the functionality engineering of nanoparticle-assembled solids is still far behind the aesthetic approaches for molecules, with a major problem arising from the lack of atomic-precision in the NPs, which leads to incoherence in superlattices. Here we exploit coherent superlattices (or supercrystals) that are assembled from atomically precise AuS(SR) NPs (core dia.

Characterization and dark oxidation of the emissions of a pellet stove.

Pellet combustion in residential heating stoves has increased globally during the last decade. Despite their high combustion efficiency, the widespread use of pellet stoves is expected to adversely impact air quality. The atmospheric aging of pellet emissions has received even less attention, focusing mainly on daytime conditions, while the degree to which pellet emissions undergo night-time aging as well as the role of relative humidity remain poorly understood.

The challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactions.

Accurate prediction of reaction yield is the holy grail for computer-assisted synthesis prediction, but current models have failed to generalize to large literature datasets. To understand the causes and inspire future design, we systematically benchmarked the yield prediction task. We carefully curated and augmented a literature dataset of 41 239 amide coupling reactions, each with information on reactants, products, intermediates, yields, and reaction contexts, and provided 3D structures for the molecules.

Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni, Pd and Pt tetrathiolate bridges.

Reaction of the nitrosylated-iron metallodithiolate ligand, paramagnetic (NO)Fe(NS), with [M(CHCN)][BF] salts (M = Ni, Pd, and Pt; = 4 or 6) affords di-radical tri-metallic complexes in a stairstep type arrangement ([FeMFe], M = Ni, Pd, and Pt), with the central group 10 metal held in a MS square plane. These isostructural compounds have nearly identical (NO) stretching values, isomer shifts, and electrochemical properties, but vary in their magnetic properties. Despite the intramolecular Fe⋯Fe distances of 6 Å, antiferromagnetic coupling is observed between {Fe(NO)} units as established by magnetic susceptibility, EPR, and DFT studies.

PROTOCOL: The effects of agricultural output market access interventions on agricultural, socio-economic and food and nutrition security outcomes in low- and middle-income countries: A systematic review.

Development agencies and international donors' efforts are increasingly focusing on better integrating poor and remote farmers into agricultural markets to address the chronic issues of rural poverty and hunger in low- and middle-income countries. Using systematic methods for information retrieval, critical appraisal and evidence synthesis, this research aims to examine evidence on the effects of five focal types of agricultural market access interventions: (i) farm-to-market transport infrastructure interventions; (ii) output market information interventions; (iii) initiatives creating new marketplaces and alternative marketing opportunities; (iv) contract farming initiatives; (v) interventions improving storage infrastructure. In this review, we will study evidence of the magnitude and direction of intervention effects on agricultural, socio-economic, and food and nutrition security outcomes.

Novel Helical Trp- and Arg-Rich Antimicrobial Peptides Locate Near Membrane Surfaces and Rigidify Lipid Model Membranes.

Antibiotics are losing effectiveness as bacteria become resistant to conventional drugs. To find new alternatives, antimicrobial peptides (AMPs) are rationally designed with different lengths, charges, hydrophobicities (), and hydrophobic moments (), containing only three types of amino acids: arginine, tryptophan, and valine. Six AMPs with low minimum inhibitory concentrations (MICs) and <25% toxicity to mammalian cells are selected for biophysical studies.

Correlated missing linker defects increase thermal conductivity in metal-organic framework UiO-66.

Thermal transport in metal-organic frameworks (MOFs) is an essential but frequently overlooked property. Among the small number of existing studies on thermal transport in MOFs, even fewer have considered explicitly the influence of defects. However, defects naturally exist in MOF crystals and are known to influence many of their material properties.

Synergism of Co/Na in BiVO microstructures for visible-light driven degradation of toxic dyes in water.

In this work, we report a synergism of Co/Na in Co@Na-BiVO microstructures to boost the photocatalytic performance of bismuth vanadate (BiVO) catalysts. A co-precipitation method has been employed to synthesize blossom-like BiVO microstructures with incorporation of Co and Na metals, followed by calcination at 350 °C. The structure and morphology of the as-prepared photocatalysts are characterized by XRD, Raman, FTIR, SEM, EDX, AFM, UV-vis/DRS and PL techniques.

Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects.

Deep-HP is a scalable extension of the Tinker-HP multi-GPU molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models. Deep-HP increases DNNs' MD capabilities by orders of magnitude offering access to ns simulations for 100k-atom biosystems while offering the possibility of coupling DNNs to any classical (FFs) and many-body polarizable (PFFs) force fields. It allows therefore the introduction of the ANI-2X/AMOEBA hybrid polarizable potential designed for ligand binding studies where solvent-solvent and solvent-solute interactions are computed with the AMOEBA PFF while solute-solute ones are computed by the ANI-2X DNN.