bluuebunny/crossref_metadata_2025 huggingface dataset:
DeepPhysics: A physics aware deep learning framework for real‐time simulation
Authors: Odot Alban , Haferssas Ryadh , Cotin Stephane
Published: February 2022

Real‐time simulation of elastic structures is essential in many applications, from computer‐guided surgical interventions to interactive design in mechanical engineering. The finite element method is often used as the numerical method of reference for solving the partial differential equations associated with these problems. Deep learning methods have recently shown that they could represent an alternative strategy to solve physics‐based problems. In this article, we propose a solution to simulate hyper‐elastic materials using a data‐driven approach, where a neural network is trained to learn the nonlinear relationship between boundary conditions and the resulting displacement field. We also introduce a method to guarantee the validity of the solution. In total, we present three contributions: an optimized data set generation algorithm based on modal analysis, a physics‐informed loss function, and a hybrid Newton–Raphson algorithm. The method is applied to two benchmarks: a cantilever beam and a propeller. The results show that our network architecture trained with a limited amount of data can predict the displacement field in less than a millisecond. The predictions on various geometries, topologies, mesh resolutions, and boundary conditions are accurate to a few micrometers for nonlinear deformations of several centimeters of amplitude.
Responsible leadership, organizational commitment, and work engagement: The mediator role of organizational identification
Authors: Gomes Jorge F. S. , Marques Tânia , Cabral Constança
Published: February 2022

As a recent concept in leadership and organizational studies, responsible leadership is said to bring many benefits to organizations in all sectors. This statement is more theoretically grounded than empirically based, as field studies are still scarce in many sectors and industries, and even more so in nonprofit organizations. The current investigation seeks to explore the multiple relationships between responsible leadership and a number of important outcome variables in organizations, namely organization commitment and work engagement. The study further examines organizational identification as a moderating and explaining mechanism between responsible leadership and the two mentioned outcomes, in the nonprofit sector. Questionnaires from 231 employees from Portuguese nonprofit organizations were collected and analyzed with structural equation modeling, partial least squares (SEM‐PLS). The results confirmed that responsible leadership is an antecedent for the three variables, and that organizational identification mediates the relationship between responsible leadership on the one hand, and organizational commitment and work engagement on the other hand. Responsible leadership provides several benefits for the understanding and management of leadership in nonprofit organizations. Thus, nonprofit organizations should be able to select, prepare, train, and develop leaders with the aim to become more responsible oriented and capable of engaging the workforce, which implies the associated need to nurture employee‐relations in nonprofit organizations.
Height and BMI in fragile X syndrome: A longitudinal assessment
Authors: Choo Tse‐Hwei , Xu Qing , Budimirovic Dejan , Lozano Reymundo , Esler Amy N. , Frye Richard E. , Andrews Howard , Velinov Milen
Published: February 2022

Objective

Previously reported data regarding growth parameters in individuals with fragile X syndrome (FXS) are inconsistent. A longitudinal analysis of height and BMI in a large number of individuals with FXS was conducted.

Methods

Age‐ and sex‐specific z scores for height and BMI of 1,223 individuals with FXS were calculated based on published normative data. Mixed‐effect linear regression models were fit separately for males and females, and z scores for height and weight were regressed against age and adjusted for intellectual disability (ID) and psychotropic medication use.

Results

Mean height z score for both sexes decreased with age and was lower than normative data. Mean BMI z score was greater than normative data in both sexes, and this disparity increased with age. BMI z score in females was greater for those with moderate or severe ID than those with no or mild ID. Individuals taking antipsychotics had higher BMI z scores than those taking no or other medications; those taking anticonvulsants or stimulants had lower BMI z scores.

Conclusions

Individuals with FXS are at elevated risk for overweight and obesity. The risk is higher in individuals taking antipsychotics and among females with severe ID. These findings warrant increased attention to obesity prevention for all individuals with FXS.
Preparation the composite with high toughness and strength by recycled cyclic olefin copolymer
Authors: Sun Ming Yang , Liu Wen Chuan , Wu Yuan Sheng , Qian Hao
Published: February 2022

At present, it is of great significance to develop an effective method of recycling cyclic olefin copolymers (rCOC) due to its increasing application. But, its poor toughness is still an important difficulty to limit its effective recycling. In this article, we introduced PA6 into the POE‐g‐MAH/rCOC composites. Because of the good compatibility of POE‐g‐MAH between PA6 and rCOC, it just led to an overall improvement in mechanical properties of PA6/POE‐g‐MAH/rCOC (45/15/40) composites. Its tensile strength reached 42.3 MPa, which was more than 41.9% compared with that of POE‐g‐MAH/rCOC composites. Its notched impact strength was 11.7 kJ/m2, which was higher than 875.0% compared with rCOC. Furthermore, the component of PA6 was wrapped by nonpolar rCOC and POE‐g‐MAH, resulting in a low water absorption rate (1.0%). So, the strength of the composites only dropped a little after water adsorption. In summary, the addition of PA6 helped the composites effectively utilize the toughness of POE‐g‐MAH. Thus, we developed an easy method to recycle rCOC and prepare the responding composites with high strength and toughness.
A systematic review of the drug–drug interaction between statins and colchicine: Patient characteristics, etiologies, and clinical management strategies
Authors: Schwier Nicholas C. , Cornelio Cyrille K. , Boylan Paul M.
Published: February 2022

Colchicine and statins are frequently co‐prescribed for prevention and treatment of cardiovascular diseases, auto‐inflammatory diseases, and gout. Both are substrates and inhibitors of the cytochrome P‐450 (CYP) 3A4 isozyme and P‐glycoprotein so that taken together, they represent a clinically significant interaction. Data suggest the interaction may be associated with potentially life‐threatening myopathies and rhabdomyolysis. The purposes of this systematic review (SR) were to gather and appraise evidence surrounding the statin‐colchicine drug interaction and discuss related risk‐mitigation strategies. An electronic literature search was performed. Twenty‐one articles met the protocol to be included in the qualitative analysis: 18 case reports/series, 2 retrospective observational cohort studies, and 1 retrospective case‐control study. Thirty‐eight patients developed an adverse drug event (ADE) receiving statin‐colchicine combination therapy; 25 (66%) patients developed myopathy; 10 (26%) patients developed rhabdomyolysis, and three (8%) patients developed neuromyopathy. Over 70% of patients developed ADEs on simvastatin or atorvastatin, and 80% of studies reported moderate‐to‐high intensity statins. Colchicine dosing varied but ranged between 0.5 to 1.5 mg daily. Sixty‐two percent of patients in the case reports/series had comorbid renal disease. Seven studies (33% of all included studies) reported patients taking concomitant interacting medications at the CYP3A4 and/or P‐glycoprotein efflux pump. Seventeen studies (81% of all included studies) reported ADEs leading to hospitalization. A multivariate analysis from one case‐control study identified risk factors prognosticating myopathy ADEs in patients taking statin‐colchicine therapy: comorbid renal disease and/or cirrhosis, colchicine doses 1.2 mg daily or greater, and concomitant interacting medications. Clinicians must be cognizant that the statin‐colchicine drug interaction may lead to patient harm and thus should employ risk‐mitigation strategies for statin‐associated muscle symptoms. Future studies are warranted to validate clinically relevant risk factors that are strongly associated with the complications owing to the statin‐colchicine drug interaction.
Pollen‐mediated flow of herbicide resistance genes in Beckmannia syzigachne
Authors: Qu Xiang , Liu Chun , Zhuang Jiawen , Qiang Sheng
Published: February 2022

BACKGROUND

Beckmannia syzigachne (Steud.) Fernald has evolved herbicide resistance due to the long‐term sole use of herbicides and has become a dominant weed in wheat fields in the middle and lower reaches of the Yangtze River in China. In addition to the selection pressure imposed by herbicides, pollen‐mediated gene flow (PMGF) has been reported to cause the spread of herbicide resistance between populations within a certain range in some farmland weeds. It is not clear whether the same is true for the self‐pollinated grass weed B. syzigachne.

RESULTS

In this study, we confirmed and quantified the level of PMGF in B. syzigachne through concentric circle planting and herbicide resistance tests. Results show that when the B. syzigachne pollen donor was close to the recipient (0.5 m), the average gene flow was 0.66%. Gene flow was detected as far as 10 m (the farthest distance studied) and decreased exponentially with increasing distance, which could be described by a double exponential decay model. Temperature also affected gene flow, whilst the average level of gene flow in all directions of wind was similar and wind speed caused insignificant difference in gene flow.

CONCLUSION

The results of this study confirmed that PMGF can occur between B. syzigachne populations in adjacent fields. Although the level of resistance spreading by pollen was low, especially across long distance, the results were relevant for smallholding farms, which is the dominant form of agricultural operation in China. It is therefore important to take proactive measures and integrate chemical and ecological weed control methods to prevent the spread of resistant B. syzigachne via both seeds and pollens. © 2022 Society of Chemical Industry.
IDNetwork: A deep illness‐death network based on multi‐state event history process for disease prognostication
Authors: Cottin Aziliz , Pecuchet Nicolas , Zulian Marine , Guilloux Agathe , Katsahian Sandrine
Published: February 2022

Multi‐state models can capture the different patterns of disease evolution. In particular, the illness‐death model is used to follow disease progression from a healthy state to an intermediate state of the disease and to a death‐related final state. We aim to use those models in order to adapt treatment decisions according to the evolution of the disease. In state‐of‐the art methods, the risks of transition between the states are modeled via (semi‐) Markov processes and transition‐specific Cox proportional hazard (P.H.) models. The Cox P.H. model assumes that each variable makes a linear contribution to the model, but the relationship between covariates and risks can be more complex in clinical situations. To address this challenge, we propose a neural network architecture called illness‐death network (IDNetwork) that relaxes the linear Cox P.H. assumption within an illness‐death process. IDNetwork employs a multi‐task architecture and uses a set of fully connected subnetworks in order to learn the probabilities of transition. Through simulations, we explore different configurations of the architecture and demonstrate the added value of our model. IDNetwork significantly improves the predictive performance compared to state‐of‐the‐art methods on a simulated data set, on two clinical trials for patients with colon cancer and on a real‐world data set in breast cancer.
Layer by Layer Deposition of 1T′‐MoS2 for the Hydrogen Evolution Reaction
Authors: Alimohammadi Farbod , Yasini Parisa , Marshall Tim , Attanayake Nuwan H. , Borguet Eric , Strongin Daniel R.
Published: February 2022

The layer by layer (LbL) method has been used to assemble catalytic materials for the electrochemical hydrogen evolution reaction (HER). The electrocatalytic activity of LbL deposited 1T′‐MoS2 (metallic phase) on a fluorine‐doped tin oxide substrate was investigated for the HER as a function of the number of deposition layers (mass loading). The morphology, thickness, and roughness of the deposited MoS2 layers as a function of the number of deposition layers were investigated using atomic force microscopy and scanning electron microscopy. The average roughness of the surface increased with the number of deposition layers, indicating that the thickness of the deposited layered material became heterogeneous with increasing layer number. The primary conversion of the deposited 1T′‐MoS2 to the semiconducting 2H‐MoS2 phase via exposure to 532 nm wavelength light, confirmed by Raman spectroscopy and scanning tunneling spectroscopy, allowed a comparison of the HER activity of the two phases at a constant mass loading and surface area on the same substrate. For a given number of deposition layers (i. e., similar mass loading), 1T′‐MoS2 exhibited a lower overpotential for the HER than the 2H‐MoS2 (with a minority 1T′ component) phase. For example, at a sample thickness of 19.7±2.8 nm (20 LbL layers) the overpotentials for the HER for submonolayer amounts of 1T′‐MoS2 and after exposure to 532 nm light were 0.54 and 0.61 V, respectively (at a current density of −2 mA/cm2). Overall, the overpotential for HER associated with both MoS2 phases decreased as the mass loading increased.
Investigation of Factors Influencing the Photocatalytic Degradation of Pharmaceuticals, a Novel Investigation on Supported Catalysts Using UV‐A LEDs as Light Source
Authors: Schnabel Tobias , Dutschke Manuel , Mehling Simon , Springer Christian A. , Londong Jörg
Published: February 2022

Supported titanium dioxide‐based photocatalysts were investigated for the degradation of pharmaceuticals under irradiation with UV−A LEDs. Focus of the presented research was placed on the degradation kinetics under different matrix influences and energy flux densities of UV−A radiation. The chemical parameters, pH, orthophosphate, nitrogen concentration and background organic concentration were investigated. The results were evaluated by time‐resolved measurement of the concentrations and by calculating and plotting the first‐order degradation rate. The results showed clear differences in the rates of degradation of each compound, with diclofenac being the most easily degraded and metoprolol the most resistant. When the influence of energy flux density was examined, a linear relationship between degradation rate and the square root of energy flux density was confirmed. The organic background matrix has a strong influence on the degradation kinetics of the compounds. Nitrogen and orthophosphate slow down the degradation much less than the organic background matrix. Investigating the pH influence, it could be shown that almost no degradation is detected in the basic pH range. The results were illustrated with the help of a radar diagram, which can show all dependencies at a glance.
Synthesis, Molecular Docking and Anticancer Activity of Some 5‐Aryl‐5,10‐dihydropyrido[2,3‐d:6,5‐d′]dipyrimidine‐2,4,6,8‐tetraone Derivatives and Pyrido[2,3‐d]pyrimidines
Authors: Farag Basant , Agili Fatimah , El‐Kalyoubi Samar , Said Said A. , Youssif Shaker , Shehta Wael
Published: February 2022

A novel and efficient route towards the synthesis of pyrido[2,3‐d:6,5‐d′]dipyrimidines4 a–gas unexpected products through the reaction of 6‐aminouracil (1) and arylidenemalononitrile or ethyl arylidenecyanoacetate in acetic acid were investigated. On the other hand, reaction of 6‐aminouracil and ethyl 4‐nitrobenzylidenecyanoacetate in ethanol in presence of piperidine (few drops) afforded pyrido[2,3‐d]pyrimidine‐6‐carbonitrile5. In addition, pyrido[2,3‐d]pyrimidines6 a–gwere obtained through the reaction of5with different aliphatic amines in ethanol in presence of triethylamine (few drops). All reactions proceeded in good to excellent yields and the resulting compounds were characterized by different spectroscopic techniques. The antiproliferative activity of these compounds was evaluated towards HEPG‐2, MCF‐7 and HCT‐116 cell lines. The compound6 adisplayed the highest activity against the tested cell lines, followed by compound6 d,6 gand6 b, with strong affinity to bind with the active and allosteric sites of topoisomerase II, as authenticated from the molecular docking analyses.
Synthesis and Antibacterial Evaluation of 3,4‐Dihydro‐1H‐benzo[b]azepine‐2,5‐dione Derivatives
Authors: Akunuri Ravikumar , Vadakattu Manasa , Kaul Grace , Akhir Abdul , Saxena Deepanshi , Ahmad Mohammad Naiyaz , Bujji Sushmitha , Joshi Swanand Vinayak , Dasgupta Arunava , Yaddanapudi Venkata Madhavi , Chopra Sidharth , Nanduri Srinivas
Published: February 2022

Fused‐azepinones are interesting heterocyclic scaffolds present in various natural products and synthetic derivatives with potent kinase inhibition, anti‐cancer, anti‐inflammatory, anti‐HIV, neuroprotective, anti‐fouling and other biological activities. These fused‐azepinones are also known for their antimicrobial activity against the Plasmodium falciparum, Leishmania, Escherichia coli, and Streptococcus pneumonia. In the present work, we synthesized a library of 3,4‐dihydro‐1H‐benzo[b]azepine‐2,5‐dione derivatives and evaluated them for their antibacterial potential against a panel of bacterial pathogens. The Structure‐activity relationship studies revealed the essential structural features for the promising antibacterial properties against Staphylococcus aureus and Mycobacterium tuberculosis with MIC 4–64 μg/mL. In addition, these compounds exhibited favourable selectivity index (SI≥10) in cytotoxicity studies. With the interesting antibacterial properties exhibited and good selectivity index, these compounds have emerged as promising candidates for further development.
Mild Synthesis of a Dimethoxy‐Terminated Siloxane through a Ring‐Opening Reaction
Authors: Liang Nianjie , Li Qiaosheng , Ge Mengyuan , Gu Defa , Liu Yuzhou
Published: February 2022

Alkoxy‐terminated siloxanes can be used as coupling agents to improve the properties of materials, and they are also widely used in organic synthesis. Herein, a method to synthesize a dimethoxy‐terminated siloxane by the ring‐opening reaction of 2,4,6‐trimethyl‐2,4,6‐trivinyl‐1,3,5,2,4,6‐trioxatrisilinane (D3‐Vi) and methanol under mild condition was reported. The reaction does not require strong acids, strong bases or transition metal catalysts. The structure of the product was confirmed by 1H‐NMR, 29Si‐NMR and mass spectrometry (MS). The Gibbs free energy change of the reaction under the implicit solvent model was calculated by density functional theory (DFT), which proved the feasibility of the reaction. The calculation discussed the two‐step mechanism of the ring‐opening reaction. One methanol attacked D3‐Vi to form a monomethoxy‐terminated product, and then another methanol attacked from the other side to form a dimethoxy‐terminated product. The calculated reaction rate constants of the reaction at different temperatures indicate that the reaction has a tunneling effect, especially at low temperatures. Considering the complex reaction of D3‐Vi and methanol explained why the calculated rate constants at low temperatures were large but the ring‐opening reaction could hardly occur. The mild synthesis can promote the application of alkoxy‐terminated silicones.
Accessing N‐Propargyl Amino Alcohols through Cu(I)‐Catalyzed A3‐Coupling/Annulation and Bi(III)‐Promoted Ring‐Opening
Authors: Cao Leilei , Zhou Pengyu , Hu Junduo , Huang Liliang , Feng Huangdi
Published: February 2022

An efficient one‐pot, two‐step process of N‐propargylation of amino alcohols involving in situ protection and deprotection of the amino alcohols. This reaction is initiated by a Cu(I)‐catalyzed A3‐coupling/annulation of an amino alcohol, formaldehyde solution, and a terminal alkyne. Subsequent Bi(III)‐promoted ring‐opening of oxazolidine intermediates leads to the formation of the corresponding N−H‐free N‐propargyl amino alcohols in moderate to excellent yields. Importantly, this strategy allows a wide range of substrates with good functional group tolerance.
Strain‐Plasmonic Coupled Broadband Photodetector Based on Monolayer MoS2
Authors: Lu Donglin , Chen Yang , Kong Lingan , Luo Chaobo , Lu Zheyi , Tao Quanyang , Song Wenjing , Ma Likuan , Li Zhiwei , Li Wanying , Liu Liting , Li Qianyuan , Yang Xiangdong , Li Jun , Li Jia , Duan Xidong , Liao Lei , Liu Yuan
Published: February 2022

2D Semiconductors are promising in the development of next‐generation photodetectors. However, the performances of 2D photodetectors are largely limited by their poor light absorption (due to ultrathin thickness) and small detection range (due to large bandgap). To overcome the limitations, a strain‐plasmonic coupled 2D photodetector is designed by mechanically integrating monolayer MoS2 on top of prefabricated Au nanoparticle arrays. Within this structure, the large biaxial tensile strain can greatly reduce the MoS2 bandgap for broadband photodetection, and at the same time, the nanoparticles can significantly enhance the light intensity around MoS2 with much improved light absorption. Together, the strain‐plasmonic coupled photodetector can broaden the detection range by 60 nm and increase the signal‐to‐noise ratio by 650%, representing the ultimate optimization of detection range and detection intensity at the same time. The strain‐plasmonic coupling effect is further systematically characterized and confirmed by using Raman and photoluminescence spectrophotometry. Furthermore, the existence of built‐in potential and photo‐switching behavior is demonstrated between the strained and unstrained region, constructing a self‐powered homojunction photodetector. This approach provides a simple strategy to couple strain effect and plasmonic effect, which can provide a new strategy for designing high‐performance and broadband 2D optoelectronic devices.
Recycling of Load‐Bearing 3D Printable Double Network Granular Hydrogels
Authors: Charlet Alvaro , Hirsch Matteo , Schreiber Sanjay , Amstad Esther
Published: February 2022

Sustainable materials, such as recyclable polymers, become increasingly important as they are often environmentally friendlier than their one‐time‐use counterparts. In parallel, the trend toward more customized products demands for fast prototyping methods which allow processing materials into 3D objects that are often only used for a limited amount of time yet, that must be mechanically sufficiently robust to bear significant loads. Soft materials that satisfy the two rather contradictory needs remain to be shown. Here, the authors introduce a material that simultaneously fulfills both requirements, a 3D printable, recyclable double network granular hydrogel (rDNGH). This hydrogel is composed of poly(2‐acrylamido‐2‐methylpropane sulfonic acid) microparticles that are covalently crosslinked through a disulfide‐based percolating network. The possibility to independently degrade the percolating network, with no harm to the primary network contained within the microgels, renders the recovery of the microgels efficient. As a result, the recycled material pertains a stiffness and toughness that are similar to those of the pristine material. Importantly, this process can be extended to the fabrication of recyclable hard plastics made of, for example, dried rDNGHs. The authors envision this approach to serve as foundation for a paradigm shift in the design of new sustainable soft materials and plastics.
Chiral Nanoparticles with Enhanced Thermal Stability of Chiral Structures through Alloying
Authors: Ma Yicong , Lin Chao , Cai Linfeng , Qu Geping , Bai Xiaopeng , Yang Lin , Huang Zhifeng
Published: February 2022

Metallic chiral nanoparticles (CNPs) promisingly function as asymmetric catalysts but lack an important study in thermal stability of optical activity that stems from metastable chiral lattices. In this work, annealing is applied to silver (Ag) CNPs, fabricated by glancing angle deposition (GLAD), and causes elimination of optical activity at 200 °C, mainly ascribed to chiral‐to‐achiral lattice transformation. The Ag CNPs are remarkedly enhanced in thermal stability through an alloying with aluminum (Al) via layer‐by‐layer GLAD to generate binary Ag0.5Al0.5 CNPs composed of solid‐state liquids, whose optical activity vanishes at 700 °C. Ease in the diffusion of Al atoms in the host Ag CNPs and thermal insulation from the Al2O3 layers partially covering the binary CNPs effectively prohibit structural relaxation of the metastable chiral lattices, accounting for the significant enhancement in thermal stability of chiral lattices. This is a pioneering work to investigate the fundamental principles determining the thermal stability of metallic CNPs in terms of chiral structures and optical activity. It paves the way toward applying metallic CNPs to asymmetric catalysis at high temperature to accelerate an asymmetric synthesis of enantiomers with designable chirality, which is one of the most important topics in modern chemistry.
Regulating Electronic Structure of Single‐Atom Catalysts toward Efficient Bifunctional Oxygen Electrocatalysis
Authors: Ji Jiapeng , Wu Lei , Zhou Shiyu , Qiu Tong , Li Zeheng , Wang Liguang , Zhang Liang , Ma Lu , Ling Min , Zhou Shaodong , Liang Chengdu
Published: February 2022

Electronic structure of single‐atom catalysts (SACs) is critical for bifunctional oxygen electrocatalysis by adjusting the binding energy in oxygen‐containing intermediates. However, the regulation of electronic structure has always been a challenge to improve catalytic reactivity. Herein, by introducing a heterogenous metal, the electronic structure through a direct bonding interaction to the active center atom is effectively adjusted. Partial charge transfer between the two atoms optimizes the binding energy of intermediates and reducing the energy barrier of the catalytic reaction. Theoretical calculations confirm these effects and the uniform distribution of 3d orbitals, leading to the improvement of bifunctional oxygen electrocatalytic reactivity. Benefiting from these attributes, the as‐constructed bifunctional catalyst enables outstanding electrocatalytic performances in both oxygen reduction and hydrogen oxidation in various energy storage systems. The generality and expandability of this strategy is demonstrated by further successful development of other dual‐metal catalysts systems with various active metals.
EESSI: A cross‐platform ready‐to‐use optimised scientific software stack
Authors: Dröge Bob , Holanda Rusu Victor , Hoste Kenneth , van Leeuwen Caspar , O'Cais Alan , Röblitz Thomas
Published: February 2022

Getting scientific software installed correctly and ensuring it performs well has been a ubiquitous problem for several decades now, which is compounded currently by the changing landscape of computational science with the (re‐)emergence of different microprocessor families, and the expansion to additional scientific domains like artificial intelligence and next‐generation sequencing. The European Environment for Scientific Software Installations (EESSI) project aims to provide a ready‐to‐use stack of scientific software installations that can be leveraged easily on a variety of platforms, ranging from personal workstations to cloud environments and supercomputer infrastructure, without making compromises with respect to performance. In this article, we provide a detailed overview of the project, highlight potential use cases, and demonstrate that the performance of the provided scientific software installations can be competitive with system‐specific installations.
History of the Woodward‐Hoffmann Rules. The No‐Mechanism Puzzle**
Authors: Seeman Jeffrey I.
Published: February 2022

This is Paper 2 in the 27‐paper series on the history of the development of the Woodward‐Hoffmann rules. Paper 2 takes the reader back to the 1950s and early 1960s, before the publication of the first Woodward‐Hoffmann paper in January 1965. The scope of the pericyclic no‐mechanism problem is described along with many of the key “hints” or “clues” to orbital symmetry control that were available in the literature prior to 1965. A chronology of reactions with alternating stereospecificities is provided. A second chronology of alternating theoretical hints is provided, e. g., 4n+2versus4n. Another chronology is provided, that of the development of frontier molecular orbital theory, with and without phases and nodes. A tabulation is provided of 36 instances in which the MOs of 1,3‐butadiene were reported in the literature. A knowledge of the MOs of 1,3‐butadiene, plus a knowledge of some of the alternating stereospecific reactions, could have led many chemists to the solution of the pericyclic no‐mechanism problembeforeWoodward and Hoffmann.
Diversity in Crystal Structure and Physical Properties of RETX3 (RE – Rare Earth, T – Transition Metal, X – Main Group Element) Intermetallics
Authors: Kumar Singh Ashutosh , Sarkar Sumanta , Peter Sebastian C.
Published: February 2022

Rare Earth (re) based intermetallics are a fascinating class of inorganic compounds due to the presence of highly localized f‐electrons. Among the ternary intermetallics, RETX3 (RE – Rare Earth, T – Transition metals, X – 13–15th elements of the main groups) is one of the most widely studied RE‐based intermetallic families in terms of diverse crystal structures as well as physical properties. This perspective presents a brief account of different structural variations observed in this family of compounds. We have also discussed structure‐property correlations in selected compounds in this series that show interesting physical properties such as spin‐glass behavior, superconductivity, heavy fermion behavior, Kondo behavior, etc. The origin of different physical properties of these compounds is also discussed in brief by correlating their crystal structures.
Discovering Healthcare Data Patterns by Artificial Intelligence Methods
Authors: Kriksciuniene Dalia , Sakalauskas Virgilijus , Ognjanović Ivana , Šendelj Ramo
Published: February 2022

The variety of the artificial intelligence and machine learning methods are applied for data analysis in various areas, including the data-rich healthcare domain. However, aiming to improve health care efficiency and use the captured information to improve treatment methods is often hampered by poor quality of medical data collections, as high percent of health data are unstructured and preserved in different systems and formats. In addition, it is not always agreed which methods of artificial intelligence and machine learning perform better in different problem areas, and which computer tools could make their application more convenient and flexible. The chapter provides essential characteristics of methods, traditionally applied in statistics, such as regression analysis, as well as their advanced modifications of logit, probit models, K-means, and Neural networks. The performance of the methods, their analytical power and relevance to the healthcare application domain is illustrated by brief experimental computations for investigation of stroke patient database with the help of several readily available software tools, such as MS Excel, Statistica, Matlab, Google BigQuery ML.
Person-Centred Care, Theory, Operationalisation and Effects
Authors: Ekman Inger , Swedberg Karl
Published: February 2022

In healthcare systems patient engagement and care satisfaction are less than optimal. Different solutions have been proposed to recognise the patient in health care, including person-centred care. The University of Gothenburg Centre for Person-Centred Care (GPCC) steering committee formulated three ‘simple routines’ to initiate, integrate and safeguard person-centred care in daily clinical practice. These routines are: the patient narrative followed by an agreed health plan which is then safeguarded by documentation. Health care professionals need to know how health processes are strengthened in a relationship where patients are accepted as persons with their own will and emotions and in which individual responsibilities and capabilities are highlighted. A person-centred perspective uses ethics as a springboard. Such an ethical view can briefly be formulated by: “To aim for the good life, with and for others in just institutions”. When the starting point is ethics and each person is understood as a unique individual, care actions will never be the same for each patient. By asking for the patients’ understanding of the condition and treatment relative to their lives in general, professionals can understand what health, illness, treatment and care convey to patients and their relatives. The patient narratives are obviously very important in formulating the health plan. Controlled studies have found several benefits from implementing person-centred practices, including improved quality of life, maintained self-efficacy and reduced health costs.
Person-Centred Care Implementation: Design and Evaluation Considerations
Authors: Rogers Heather L. , Raposo Vítor , Vajagic Maja , Knezevic Bojana
Published: February 2022

The Gothenburg model of Person-Centred Care (PCC) is an evidence-based intervention shown to improve care and health outcomes while maintaining cost. Other health systems could benefit from its sustainable implementation. The WE-CARE implementation framework, adapted by COSTCares, provides a base set of enablers and outcomes recommended for the design and evaluation of PCC. The methodology is extended using implementation science to systematically address contextual factors at different levels. Evidence-based frameworks, such as the Consolidated Framework for Implementation Research (CFIR), for example, and hybrid effectiveness-implementation study designs can be used. Additional enablers to consider when designing and evaluating PCC implementation strategies are discussed. The outcomes of quality of care and cost can be addressed using a Value for Money (VfM) framework. Various VfM methods and analysis models can be incorporated into PCC implementation research design in order to influence policy makers and health system decision makers towards the sustainable uptake of PCC.
Studying the Impact of Human Resources on the Efficiency of Healthcare Systems and Person-Centred Care
Authors: Knezevic Bojana , Lewandowski Roman Andrzej , Goncharuk Anatoliy , Vajagic Maja
Published: February 2022

We explore the alternative explanation for barriers and facilitators for implementation of PCC evolving from human resources through the lenses of institutional theory. We have deepened the explanation by adding the perspective of different institutional logics, which shows that the physician's resistance or nurses’ support may originate from the differences in institutional logics. Working with patients by applying person-centered principles places new demands on health professionals. It is widely agreed that education and training are very important for the clarification on the roles of professionals in the person-centred care. PCC education programs were designed to be delivered through informal training, continued medical education, leadership development and training through mentors’ system. Managers, on the other hand, may support the implementation of PCC, but their motivation may be less oriented to increase of service quality, than gaining higher external legitimacy of the organization and increase organizational access to external resources. Therefore, managers may not implement sufficient control and motivational mechanisms for healthcare professionals for following PCC routines and make them slip back into ‘usual care’ or lose interest, knowledge or commitment. As the psychological state of medical staff can determine the duration and success of the treatment and care, therefore they should be properly motivated. In this chapter we show comparative research study in Ukraine and Poland. The methodology of this study selected a list of motivators for medical staff in both countries. The results of this study brought the main findings that may be useful for reforming inefficient healthcare systems.
Charged Rényi negativity of massless free bosons
Authors: Chen Hui-Huang
Published: February 2022

Abstract

In this paper, we consider the computation of charged moments of the reduced density matrix of two disjoint intervals in the 1+1 dimensional free compactified boson conformal field theory (CFT) by studying the four-point function of the fluxed twist fields. We obtained the exact scaling function of this four-point function and discussed its decompactification limit. This scaling function was used to obtain the charged moments of the partial transpose which we refer as charged Rényi negativity. These charged moments and the charged moments of the partial transpose are essential for the problem of symmetry decomposition of the corresponding entanglement measures. We test our analytic formula against exact numerical computation in the complex harmonic chain, finding perfect agreements.
Cancellation of IR divergences in 3d Abelian gauge theories
Authors: Galati Giovanni , Serone Marco
Published: February 2022

Abstract

Three dimensional abelian gauge theories classically in a Coulomb phase are affected by IR divergences even when the matter fields are all massive. Using generalizations of Ward-Takahashi identities, we show that correlation functions of gauge-invariant operators are IR finite to all orders in perturbation theory. Gauge invariance is sufficient but not necessary for IR finiteness. In particular we show that specific gauge-variant correlators, including the two-point function of matter fields, are also IR finite to all orders in perturbation theory. Possible applications of these results are briefly discussed.
$$ \frac{\left|{V}_{ub}\right|}{\left|{V}_{cb}\right|} $$ and quest for new physics
Authors: Bansal Anshika , Mahajan Namit , Mishra Dayanand
Published: February 2022

Abstract

Charged current semi-leptonic decays of B-meson are important for a precise determination of the CKM elements. The CKM elements |Vub| and |Vcb| show a discrepancy between the exclusive and inclusive determinations. These determinations are however masked with hadronic and other uncertainties, and thus can’t be unambiguously taken as implying new physics. In the present study, we propose a new observable: the ratio of these two CKM elements, $$ {R}_V\equiv \frac{\left|{V}_{ub}\right|}{\left|{V}_{cb}\right|} $$

R
V

≡

V
ub

V
cb

, which is found to receive negligible corrections due to hadronic as well as QED effects. Interestingly, RV as constructed from exclusive determinations of |Vub| and |Vcb| agrees quite well with that constructed from the inclusive determinations of these CKM elements. Hence, we propose that RV is a better and cleaner observable, and can serve as an excellent tool for the test of the Standard Model. We also provide an example of its probing power.
Joint Value-Distribution of Shifts of the Riemann Zeta-Function
Authors: Pańkowski Łukasz
Published: February 2022

We prove that any complex values$$z_1,\ldots ,z_n$$z1,…,zncan be approximated by the following integral shifts of the Riemann zeta-function$$\zeta (s+id_1\tau ),\ldots ,\zeta (s+id_n\tau )$$ζ(s+id1τ),…,ζ(s+idnτ)for infinitely many$$\tau $$τ, provided$$d_1,\ldots ,d_n\in {\mathbb {Q}}$$d1,…,dn∈Qare distinct and positive, andsis a fixed complex number lying in the right open half of the critical strip.
Anästhesiologische Aspekte bei Patienten mit Epidermolysis bullosa
Authors: Ziegler B. , Ofner S. , Lischent J. , Perndorfer J. , Diem A. , Laimer M. , Prodinger C. , Treff F.
Published: February 2022

Epidermolysis bullosa führt durch veränderte Strukturproteine der dermoepidermalen Verankerungszone zu Blasenbildung und dadurch zu Vernarbungen und Strikturen an Haut und Schleimhäuten. Patienten mit dieser Erkrankung müssen sich typischerweise häufig chirurgischen Interventionen unterziehen, die durch die Erkrankung und ihre Komplikationen notwendig werden. Die anästhesiologische Betreuung der Betroffenen stellt naturgemäß eine große Herausforderung dar. In diesem Übersichtsartikel werden Besonderheiten dieses Patientenguts und praktische Empfehlungen für seine Betreuung zusammengefasst.
Rohes Fleisch, viele Probleme: seltene Infektion bei einem Patienten nach mechanischem Klappenersatz und Lebertransplantation
Authors: Dölle Michael , Soltani Samira , Wedemeyer Heiner , Maasoumy Benjamin , Brod Torben
Published: February 2022

Wir berichten über einen 43 Jahre alten Patienten, der sich im septischen Schock mit unspezifischer gastrointestinaler Symptomatik in der Notaufnahme vorstellte. Sonographie und CT erbrachten bei dem lebertransplantierten und mit mechanischer Mitralklappe versorgten Patienten keinen Infektfokus. Die Blutkulturen zeigten sich positiv für Listeria monocytogenes. Eine transösophageale Echokardiographie zeigte eine Prothesenendokarditis. Unter Ampicillin zeigte sich der Befund deutlich rückläufig.
Tiefe Venenthrombose als Primärsymptom eines abdominellen Aortenaneurysmas
Authors: Körfer D. , Uhl C. , Meisenbacher K. , Dufner M. , Frey N. , Böckler D. , Bischoff M. S.
Published: February 2022

Ein 70-jähriger adipöser Patient (Body-Mass-Index [BMI] 46,7 kg/m2) stellte sich mit ausgeprägter Schmerzsymptomatik beider Beine bei klinischem Vollbild einer tiefen Venenthrombose vor. Duplexsonographisch bestätigte sich eine 4‑Etagen-Thrombose. Nach frustranem venösem Rekanalisationsversuch erfolgte CT-angiographisch der Nachweis eines abdominellen Aortenaneurysmas von 15 cm maximalem Querdurchmesser mit vollständiger Kompression der V. cava inferior. Zur venösen Dekompression sowie der Rupturprophylaxe wurde eine offen-chirurgische Aneurysmaausschaltung durchgeführt.
Retirement routes and the well-being of retirees
Authors: Atalay Kadir , Barrett Garry
Published: February 2022

As the Baby-Boomer generation approaches the retirement stage of the life cycle, understanding the implications of the labour market transition for individuals' well-being is increasingly important for policy making. In this article, we assess whether individuals successfully navigate the transition from work to retirement by analysing changes in subjective well-being with retirement using Australian panel data. To account for the fact that retirement is often a choice, we exploit social security eligibility rules to identify the causal effect of retirement on well-being. We find that life satisfaction significantly improves for the large majority of individuals who voluntarily retire from the labour force. However, there are also important disparities and individuals forced to retire early do not experience gains in life satisfaction with retirement. Moreover, the negative impact of involuntary retirement is greatest for individuals from disadvantaged backgrounds. We also present new evidence on intra-household retirement spillovers by assessing the effect of one partner's retirement circumstances on their spouse's life satisfaction. The article further extends the literature by examining the mechanisms through which retirement affects individuals' life satisfaction. We find that declines in life satisfaction are in part driven by an increase in financial hardship and reduced social interactions.
Learning under unawareness
Authors: Grant Simon , Meneghel Idione , Tourky Rabee
Published: February 2022

We propose a model of learning when experimentation is possible, but unawareness and ambiguity matter. In this model, complete lack of information regarding the underlying data generating process is expressed as a (maximal) family of priors. These priors yield posterior inferences that become more precise as more information becomes available. As information accumulates, however, the individual’s level of awareness as encoded in the state space may expand. Such newly learned states are initially seen as ambiguous, but as evidence accumulates there is a gradual reduction of ambiguity.
A new endophytic fungus CJAN1179 isolated from the Cholistan desert promotes lateral root growth in Arabidopsis and produces IAA through tryptophan-dependent pathway
Authors: Naureen Adeela , Nasim Faiz-ul H. , Choudhary Muhammad S. , Ashraf Muhammad , Grundler Florian M. W. , Schleker A. Sylvia S.
Published: February 2022

Fungi, important for growth of plants in arid lands, are expected to be involved in novel biochemical activities during fungal–plant interactions. We isolated 150 fungi associated with rhizosphere and root endosphere of two perennial grasses,Cymbopogon jwarancusaandPanicum antidotale, from Cholistan desert. The isolates were screened for their impact on plant growth and development usingArabidopsis thaliana (Col-0)as a model system. A root-endophytic fungus CJAN1179 fromC. jwarancusashowed the highest plant growth-promoting effects. The most remarkable was enhanced number of lateral roots (3.1-fold). CJAN1179 produced indole-3-acetic acid (IAA) particularly in the presence of tryptophan. ITS sequence and phylogenetic analysis characterisation suggested the fungus to be a new species withinSordariomycetidae.CJAN1179 appears to promote plant growth by secreting IAA using tryptophan as a precursor. This fungus can be further explored for its suitability to promote growth of commercially important crops, particularly in arid regions.
Intravenous contrast medium extravasation: systematic review and updated ESUR Contrast Media Safety Committee Guidelines
Authors: Roditi Giles , Khan Nadir , van der Molen Aart J. , Bellin Marie-France , Bertolotto Michele , Brismar Torkel , Correas Jean-Michel , Dekkers Ilona A. , Geenen Remy W. F. , Heinz-Peer Gertraud , Mahnken Andreas H. , Quattrocchi Carlo C. , Radbruch Alexander , Reimer Peter , Romanini Laura , Stacul Fulvio , Thomsen Henrik S. , Clément Olivier
Published: February 2022

Need for a review

Guidelines for management and prevention of contrast media extravasation have not been updated recently. In view of emerging research and changing working practices, this review aims to inform update on the current guidelines.

Areas covered

In this paper, we review the literature pertaining to the pathophysiology, diagnosis, risk factors and treatments of contrast media extravasation. A suggested protocol and guidelines are recommended based upon the available literature.

Key Points

• Risk of extravasation is dependent on scanning technique and patient risk factors.

• Diagnosis is mostly clinical, and outcomes are mostly favourable.

• Referral to surgery should be based on clinical severity rather than extravasated volume.