bluuebunny/crossref_metadata_2025 huggingface dataset:
Receiver operating characteristic analysis using a novel combined thermal and ultrasound imaging for assessment of disease activity in rheumatoid arthritis
Authors: Tan York Kiat , Hong Cassandra , Li HuiHua , Allen John Carson , Thumboo Julian
Published: December 2022

We aim to determine whether combined thermal and ultrasound (CTUS) imaging can identify rheumatoid arthritis (RA) patients with at least moderate disease activity (DAS28 > 3.2). Temperature differences of maximum (Tmax), average (Tavg) and minimum (Tmin) temperatures from a control temperature at 22 joints (bilateral hands) were summed up to derive the respective MAX, AVG and MIN per patient. MAX (PD), AVG (PD) and MIN (PD) are CTUS results derived by multiplying MAX, AVG and MIN by a factor of 2 when a patient’s total ultrasound power Doppler (PD) joint inflammation score > median score, which otherwise remained unchanged. Receiver operating characteristic (ROC) analysis was used to determine whether CTUS imaging can identify patients with DAS28 > 3.2. In this cross-sectional study, 814 joints were imaged among 37 RA patients (mean disease duration, 31 months). CTUS (but not single modality) imaging parameters were all significantly greater comparing patients with DAS28 > 3.2 versus those with DAS28 ≤ 3.2 (allP < 0.01). Area under the ROC curves (AUCs) using cut-off levels of ≥ 94.5, ≥ 64.6 and ≥ 42.3 in identifying patients with DAS28 > 3.2 were 0.73 , 0.76 and 0.76 for MAX (PD), AVG (PD) and MIN (PD), respectively (with sensitivity ranging from 58 to 61% and specificity all 100%). The use of CTUS in detecting a greater severity of joint inflammation among patients with at least moderate disease activity (DAS28 > 3.2) appears promising and will require further validation in independent RA cohorts.
Nucleation of jet engine oil vapours is a large source of aviation-related ultrafine particles
Authors: Ungeheuer Florian , Caudillo Lucía , Ditas Florian , Simon Mario , van Pinxteren Dominik , Kılıç Doğuşhan , Rose Diana , Jacobi Stefan , Kürten Andreas , Curtius Joachim , Vogel Alexander L.
Published: December 2022

Large airports are a major source of ultrafine particles, which spread across densely populated residential areas, affecting air quality and human health. Jet engine lubrication oils are detectable in aviation-related ultrafine particles, however, their role in particle formation and growth remains unclear. Here we show the volatility and new-particle-formation ability of a common synthetic jet oil, and the quantified oil fraction in ambient ultrafine particles downwind of Frankfurt International Airport, Germany. We find that the oil mass fraction is largest in the smallest particles (10-18 nm) with 21% on average. Combining ambient particle-phase concentration and volatility of the jet oil compounds, we determine a lower-limit saturation ratio larger than 1 × 105 for ultra-low volatility organic compounds. This indicates that the oil is an efficient nucleation agent. Our results demonstrate that jet oil nucleation is an important mechanism that can explain the abundant observations of high number concentrations of non-refractory ultrafine particles near airports.
Identifying and evaluating barriers for the implementation of machine learning in the intensive care unit
Authors: D’Hondt Ellie , Ashby Thomas J. , Chakroun Imen , Koninckx Thomas , Wuyts Roel
Published: December 2022

Background

Despite apparent promise and the availability of numerous examples in the literature, machine learning models are rarely used in practice in ICU units. This mismatch suggests that there are poorly understood barriers preventing uptake, which we aim to identify.

Methods

We begin with a qualitative study with 29 interviews of 40 Intensive Care Unit-, hospital- and MedTech company staff members. As a follow-up to the study, we attempt to quantify some of the technical issues raised. To perform experiments we selected two models based on criteria such as medical relevance. Using these models we measure the loss of performance in predictive models due to drift over time, change of available patient features, scarceness of data, and deploying a model in a different context to the one it was built in.

Results

The qualitative study confirms our assumptions on the potential of AI-driven analytics for patient care, as well as showing the prevalence and type of technical blocking factors that are responsible for its slow uptake. The experiments confirm that each of these issues can cause important loss of predictive model performance, depending on the model and the issue.

Conclusions

Based on the qualitative study and quantitative experiments we conclude that more research on practical solutions to enable AI-driven innovation in Intensive Care Units is needed. Furthermore, the general poor situation with respect to public, usable implementations of predictive models would appear to limit the possibilities for both the scientific repeatability of the underlying research and the transfer of this research into practice.
Arrested diversification? The phylogenetic distribution of poorly-diversifying lineages
Authors: Caron Fernanda S. , Pie Marcio R.
Published: December 2022

Rapidly-diversifying lineages have been a major focus of modern evolutionary biology, with many hypotheses seeking to explain how they contribute to the uneven distribution of species in space and among taxa. However, an alternative view that is rarely explored is that some lineages evolve to become depauperate clades and show disproportionately low diversification, in a phenomenon we here call arrested diversification. In this study, we analyse several large-scale datasets including amphibian, squamate, mammal, and seed plant species to assess the extent to which poorly-diversifying lineages show distinct phylogenetic and spatial distributions in relation to other lineages. We found significant evidence that clades with low diversification rates tend to be more phylogenetically overdispersed than expected and show more idiosyncratic spatial distributions. These results suggest that arrested diversification is a real phenomenon that might play an important (yet largely overlooked) role in explaining asymmetries in the distribution of species across lineages.
Socio-economic and Environmental Impacts of Nanofluids
Authors: Elcioglu E. B. , Turgut A. , Murshed S. M. S.
Published: December 2022

Technological advances aim at improving quality of lives and presenting solutions to problems in society. Research on socio-economic, environmental, health, and accessibility, among other aspects of technologies, particularly new and emerging ones, must accompany scientific research to establish their efficient, safe (health and environment), and fair usage. After the concept of nanofluids was presented in early 1990, many research and commercialization efforts have been put into action to develop new heat transfer fluids to enhance efficiencies of heat exchange and energy systems. This Chapter presents the recent status of nanofluid literature, and systematically discusses them from socio-economic, environmental, health, and accessibility aspects.
Flipped Classrooms in Organic Chemistry—A Closer Look at Student Reasoning Through Discourse Analysis of a Group Activity
Authors: Mooring Suazette R. , Burrows Nikita L. , Gamage Sujani
Published: December 2022

Students face various challenges in organic chemistry, including learning complex organic chemistry concepts, applying them to solve problems, and navigating curved arrow notation to depict organic chemistry mechanisms. Given these challenges, many chemistry education practitioners and researchers have focused their efforts on implementing and assessing pedagogical practices that can produce positive outcomes for all students. In this chapter, we describe flipped classroom pedagogy as an evidence-based practice in organic chemistry that has improved student outcomes and addressed learning challenges in the course. We also review key aspects of this practice. In addition, we focus on group activities since they are a common component of flipped classrooms. We will present a case study that analyzes students' reasoning through dialogue when they were engaged in a group quiz activity that was a component of a flipped organic chemistry course. Through the results of this case study, we will make suggestions for how group activities can be implemented to improve students' reasoning skills in organic chemistry.
Variations in the Teaching of Resonance—An Exploration of Organic Chemistry Instructors’ Enacted Pedagogical Content Knowledge
Authors: Atieh Emily L. , Mitchell-Jones Jherian K. , Xue Dihua , Stains Marilyne
Published: December 2022

Student learning in the classroom depends pre-eminently on the knowledge an instructor draws from when teaching a particular subject area to a particular group of students, also known as pedagogical content knowledge. While studies over the last decade have shed some light on the general pedagogical knowledge of science, technology, engineering and mathematics (STEM) instructors and their implementation of that knowledge in the classroom, the pedagogical content knowledge (PCK) of a STEM faculty is a largely overlooked area of inquiry. However, its investigation is critical in this era of instructional reforms, as studies have shown that PCK is essential for the effective implementation of active learning strategies. In this study, we conducted semi-structured interviews to probe the enacted pedagogical content knowledge (ePCK) of seven post-secondary organic chemistry instructors on the topic of resonance. Additionally, we administered an open-ended survey on resonance to students enrolled in these instructors' courses, to gauge their conceptual understanding. From the interviews, the instructors were assigned to one of four groups based on their ePCK of the resonance hybrid. Our findings do not conclusively support the notion that students develop a better conceptual understanding from instructors who hold a more comprehensive and integrated ePCK.
The Central Importance of Assessing “Doing Science” to Research and Instruction
Authors: Schwarz Cara E. , DeGlopper Kimberly S. , Ellison Aubrey J. , Esselman Brian J. , Stowe Ryan L.
Published: December 2022

Inferring what students know and can do from their responses to assessment tasks is an integral part of enacting and studying organic chemistry learning environments. Tasks emphasized and rewarded by a course are likely to be seen as “important” by enrolled students, and outcomes measured influence how a given study operationalizes “success”. In this chapter, we will provide a brief overview of assessment-as-argumentation followed by discussion of the sorts of performances worth assessing and how measures of these performances should inform research and practice. We argue that intellectual work important to the practice of organic chemistry can be defined in terms of using big ideas (e.g., energy, bonding interactions) to engage in science practices with the goal of explaining or modelling phenomena. Assessments with the potential to engage students in constructing causal accounts for phenomena (i.e., sensemaking) should thus feature prominently in the classroom and as outcome measures in scholarly work. Development and use of sensemaking-focused organic chemistry assessments in studies of learning and learning environments will be discussed with examples taken from throughout the published literature.
Super-resolution traction force microscopy with enhanced tracer density enables capturing molecular scale traction
Authors: Xu Yue , Guo Chuanwen , Yang Xueyi , Yuan Weihong , Zhang Xu , Sun Yujie , Wen Gang , Wang Linbo , Li Hui , Xiong Chunyang , Yang Chun
Published: December 2022

A novel strategy for super-resolution cell traction analysis with advanced hydrogel surface modification techniques, providing great help for molecular-scale mechanobiology studies.
Functionalized PAMAM constructed nanosystems for biomacromolecule delivery
Authors: Wong Ka Hong , Guo Zhaopei , Law Man-Kay , Chen Meiwan
Published: December 2022

Strategies for functionalization of PAMAM-based biomacromolecule delivery systems.
Transdermal delivery of allopurinol to acute hyperuricemic mice via polymer microneedles for the regulation of serum uric acid levels
Authors: Wang Rui , Wang Han , Jiang Guohua , Sun Yanfang , Liu Tianqi , Nie Lei , Shavandi Amin , Yunusov Khaydar E. , Aharodnikau Uladzislau E. , Solomevich Sergey O.
Published: December 2022

Polymer microneedle patches for transdermal delivery of anti-hyperuricemia drugs (Allopurinol, AP) have been developed for regulating serum uric acid levels, reducing adverse reactions and improving the bioavailability of AP.
A helical oncolytic polypeptide with potent membranolytic activity for cancer therapy
Authors: Hu Xue , Li Jie , Zhang Yuhao , Xiong Menghua , Zhang Houbing , Yuan Youyong
Published: December 2022

A series of easy-to-synthesize, helical oncolytic polypeptides (OLPPn) with enzyme resistance and potent membranolytic activity were synthesized for cancer therapy.
(NHC-olefin)-nickel(0) nanoparticles as catalysts for the (Z)-selective semi-hydrogenation of alkynes and ynamides
Authors: Avello Marta G. , Golling Stéphane , Truong-Phuoc Lai , Vidal Loïc , Romero Thierry , Papaefthimiou Vasiliki , Gruber Nathalie , Chetcuti Michael J. , Leroux Frédéric R. , Donnard Morgan , Ritleng Vincent , Pham-Huu Cuong , Michon Christophe
Published: December 2022

Nickel(0)-NHC nanoparticles bearing cinnamyl moieties catalyse effectively (Z)-selective semi-hydrogenations.
Water-soluble NHC Pd/Ni bimetallic nanoparticles for H/D exchange in aromatic amino-acids
Authors: Suárez-Riaño Oscar , Mencia Gabriel , Tricard Simon , Esvan Jerome , Fazzini Pier-Francesco , Chaudret Bruno , Baquero Edwin A.
Published: December 2022

We demonstrate selective and enantiospecific isotopic H/D exchange in aromatic amino acids without ring reduction catalyzed by well-defined water-soluble NHC-stabilized bimetallic PdNi nanoparticles.
Highly inert Cu(ii) complexes of C-aryl bifunctional cyclam-picolinates with remarkable 64Cu-labelling and biodistribution
Authors: Pineau Julie , Lima Luís M. P. , Le Roy Marie M. , Marionneau-Lambot Séverine , Cordier Marie , Le Saëc Patricia , Zeevaart Jan Rijn , Driver Cathryn H. S. , Faivre-Chauvet Alain , Le Bris Nathalie , Tripier Raphaël
Published: December 2022

Two bifunctional copper chelators H2TE1PA-trz-prA and H2CB-TE1PA-trz-prA were synthesized and their relevant natCu- and 64Cu-complex properties highlighted.
Quantum magnetic phenomena in engineered heterointerface of low-dimensional van der Waals and non-van der Waals materials
Authors: Gogoi Liyenda , Gao Weibo , Ajayan Pulickel M , Deb Pritam
Published: December 2022

Schematic representation of the effect of charge transfer, exchange interaction, ferroelectric polarization, interlayer hybridization, and substrate strain. These effects modulate the interfacial magnetism in heterostructures.
Antimicrobial efficacy of a hemilabile Pt(ii)–NHC compound against drug-resistant S. aureus and Enterococcus
Authors: Kaur Mandeep , Thakare Ritesh , Bhattacherya Arindom , Murugan Prem Anand , Kaul Grace , Shukla Manjulika , Singh Alok Kr. , Matheshwaran Saravanan , Chopra Sidharth , Bera Jitendra K.
Published: December 2022

A newly designed Pt(ii)–NHC complex shows potent activity against the Gram-positive S. aureus pathogen. Further investigation reveals biofilm inhibition, in vivo activity inside mammalian cells, and combinatorial antimicrobial activity with FDA-approved drugs.
Efficient and durable S-doped Ni/FeOOH electrocatalysts for oxygen evolution reactions
Authors: Wang Hongli , Zhao Zhifeng , Xu Zhikun , Li Lin , Lin Shuangyan
Published: December 2022

A facile strategy has been used to synthesize S-doped nickel–iron oxyhydroxide (S–Ni/FeOOH) nanoparticles on nickel–iron foam (NFF) (S–Ni/FeOOH@NFF), which exhibits a striking enhancement of OER performance compared to Ni/FeOOH@NFF.
σ-Hole triel bonds in aluminium derivatives
Authors: Tabernero Vanessa , Teresa Muñoz M. , Palenzuela Miguel , Gomila Rosa M. , Frontera Antonio , Mosquera Marta E. G.
Published: December 2022

The synthesis, X-ray characterization and DFT study of a new mononuclear aluminium compound exhibiting an intramolecular σ-hole triel bonding interaction is described.
Effective electronic tuning of Pt single atomsviaheterogeneous atomic coordination of (Co,Ni)(OH)2for efficient hydrogen evolution
Authors: Pei An , Xie Ruikuan , Zhang Yun , Feng Yingliang , Wang Weizhen , Zhang Sifan , Huang Zinan , Zhu Lihua , Chai Guoliang , Yang Zhiqing , Gao Qingsheng , Ye Hengqiang , Shang Congxiao , Chen Bing Hui , Guo Zhengxiao
Published: December 2022

A Pt1/(Co,Ni)(OH)2/C single-atom electro-catalyst efficiently splits water for H2generation,viabalanced water-dissociation and H2-formation steps from the synergistic effect of surface-defective (Co,Ni)(OH)2and electronically tuned Pt sites.
Convergent paired electrosynthesis of dimethyl carbonate from carbon dioxide enabled by designing the superstructure of axial oxygen coordinated nickel single-atom catalysts
Authors: Li Xiaofang , Han Shu-Guo , Wu Weiming , Zhang Kexin , Chen Bo , Zhou Sheng-Hua , Ma Dong-Dong , Wei Wenbo , Wu Xin-Tao , Zou Ruqiang , Zhu Qi-Long
Published: December 2022

A dual-channel superstructured Ni single-atom catalyst with a unique axial oxygen coordination configuration was controllably constructed and affords a preeminent performance for convergent paired electrosynthesis of dimethyl carbonate from CO2.
Likely substantial underestimation of reported methane emissions from United Kingdom upstream oil and gas activities
Authors: Riddick Stuart N. , Mauzerall Denise L.
Published: December 2022

The United Kingdom government's National Atmospheric Emissions Inventory, used to provide UK greenhouse gas emission data to the United Nations Framework Convention on Climate Change, underestimates UK emissions from upstream oil and gas activities by approximately 80%.
The levelized cost of electricity from perovskite photovoltaics
Authors: De Bastiani Michele , Larini Valentina , Montecucco Riccardo , Grancini Giulia
Published: December 2022

The LCOE is a strong techno-economic analysis based on performance, stability, and manufacturing costs to evaluate the potential of perovskites in the solar market. Here, we reported an estimation of perovskites’ LCOE between 4–6 cents (USD) per kWh.
Development of a nano-QSAR model for predicting the toxicity of nano-metal oxide mixtures to Aliivibrio fischeri
Authors: Na Minju , Nam Sang Hwan , Moon Kyonghwan , Kim Jongwoon
Published: December 2022

In this study, we developed nano-mixture QSAR models using molecular dynamic (MD) descriptors to predict the toxicity of MONPs to A. fischeri.
Effects of encapsulation methods on bioaccessibility of anthocyanins: a systematic review and meta-analysis
Authors: Cao Lei , Lee Sang Gil , Shin Joong Ho
Published: December 2022

The effect of encapsulation on the bioaccessibility of anthocyanins is reviewed and analyzed.
Giant electrocaloric effect in a molecular ceramic
Authors: Ji Hao-Ran , Zhou Ru-Jie , Yao Jie , Cao Xiao-Xing , Jing Zheng-Yin , Pan Qiang , Feng Zi-Jie , Gu Zhu-Xiao , You Yu-Meng
Published: December 2022

The electrocaloric effect (ECE) is an efficient and environmentally friendly method for solid-state refrigeration driven by an electric field.
In situ silver nanoparticle development for molecular-specific biological imaging via highly accessible microscopies
Authors: Song Dae-Hyeon , Song Chang Woo , Chung Jinkyoung , Jang Eun-Hae , Kim Hyunwoo , Hur Yongsuk , Hur Eun-Mi , Kim Doory , Chang Jae-Byum
Published: December 2022

A new imaging techniques, named Decoration Microscopy (DecoM) and Deco-Expansion Microscopy (Deco-ExM), facilitate molecular bioimaging through SEM and BF.
Visible-light-mediated C(sp3)–H functionalization of alkyl arylacetates: an easy approach to S-benzyl dithiocarbamate acetates
Authors: Kumar Mahesh , Vishwakarma Ramesh Kumar , Preeti  , Singh Krishna Nand
Published: December 2022

An efficient visible light-promoted C(sp3)–H functionalization of alkyl arylacetates has been developed using CS2 and amines by eosin Y/I2 dual catalysis to achieve the formation of S-benzyl dithiocarbamate acetates.
Theoretical investigations on reactivity influencing factors of ˙Mn(CO)5 catalyzed alkyne hydrosilylation and hydrogermylation
Authors: Zhang Jinying , Lu Bin , Meng Lingpeng , Li Xiaoyan
Published: December 2022

The factors influencing the reactivity of the ˙Mn(CO)5-catalyzed alkyne hydrosilylation and hydrogermylation reactions have been investigated by DFT calculations.
[4+2] Annulation of arylmethylphosphonochloridates with dibenzo[b,f][1,4]oxazepines: a practical approach to polycyclic benzo-δ-phosphonolactams
Authors: Yuan Xin , Lei Yelong , Fu Zhicheng , Xu Jiaxi
Published: December 2022

Polycyclic benzo-δ-phosphonolactams were synthesized from readily available ethyl arylmethylphosphonochloridates and dibenzo[b,f][1,4]oxazepinesviaone-pot [4+2] annulation.
Correction: Visible light-triggered synthesis of oxime ethers using tetrabromomethane as a mediator
Authors: Tu Meng , Chen Bo-Jiang , Rukhsana  , Cui Wenying , Fu Wentao , Shen Chengshuo , Shen Yong-Miao
Published: December 2022

Correction for ‘Visible light-triggered synthesis of oxime ethers using tetrabromomethane as a mediator’ by Meng Tu et al., New J. Chem., 2022, 46, 23276–23281, https://doi.org/10.1039/D2NJ04615F.
Tweezer-like magnetic tip control of the local spin state in the FeOEP/Pb(111) adsorption system: a preliminary exploration based on first-principles calculations
Authors: Wang Xiaoli , Zhuang Qingfeng , Wu Ping , Liu Leifang , Wang Fang , Zhang Xiaolei , Li Xiangyang , Zheng Xiao
Published: December 2022

The ferromagnetic electron correlation between the magnetic STM tip and the FeOEP molecule induces an asymmetric Kondo line-shape near the Fermi level.
Self-assembled photonic structure: a Ga optical antenna on GaP nanowires
Authors: Kuznetsov Alexey , Roy Prithu , Grudinin Dmitry V. , Kondratev Valeriy M. , Kadinskaya Svetlana A. , Vorobyev Alexandr A. , Kotlyar Konstantin P. , Ubyivovk Evgeniy V. , Fedorov Vladimir V. , Cirlin George E. , Mukhin Ivan S. , Arsenin Aleksey V. , Volkov Valentyn S. , Bolshakov Alexey D.
Published: December 2022

Effects promoted by a Ga optical nanoantenna on self-assembled GaP nanowires including field confinement, enhanced internal reflection and antenna effect are explored. The perspectives for nanophotonic emitters, waveguides and couplers are discussed.
Assembly of biomimetic microreactors using caged-coacervate droplets
Authors: Jobdeedamrong Arjaree , Cao Shoupeng , Harley Iain , Crespy Daniel , Landfester Katharina , Caire da Silva Lucas
Published: December 2022

Caged microreactors were constructed by Pickering stabilization of complex coacervate droplets with silica nanoparticles. The size of the nanoparticles determined the molecular transport into the microreactors.
Synthesis and degradation mechanism of renally excretable gold core–shell nanoparticles for combined photothermal and photodynamic therapy
Authors: Singh Barkha , Patnaik Chetna , Bahadur Rohan , Gandhi Mayuri , De Abhijit , Srivastava Rohit
Published: December 2022

Photothermal therapy using Zein gold nanoshell as a potent therapeutic aproach in the treatment of tumors.
Optimized coaxial focused electrohydrodynamic jet printing of highly ordered semiconductor sub-microwire arrays for high-performance organic field-effect transistors
Authors: Lu Liangkun , Wang Dazhi , Zhao Zhiyuan , Li Yikang , Pu Changchang , Xu Pengfei , Chen Xiangji , Liu Chang , Liang Shiwen , Suo Liujia , Liang Junsheng , Cui Yan , Guo Yunlong , Liu Yunqi
Published: December 2022

OFETs based on printed highly ordered and controllable sub-microwires (∼110 nm) exhibited extra high mobility (∼2 cm2 V−1 s−1).
Introduction to CO2 capture and conversion
Authors: Shevchenko Elena , Park Ah-Hyung Alissa , Sun Shouheng , Zhang Tierui
Published: December 2022

Elena Shevchenko, Ah-Hyung Alissa Park, Shouheng Sun and Tierui Zhang introduce the Nanoscale themed collection on CO2 capture and conversion.
One-pot C–C, C–N, and C–S bond construction for synthesis of 3-sulfenylindoles directly from unactivated anilines involving dual palladium catalysis and mechanistic insights from DFT
Authors: Rastogi Sumit K. , Singh Richa , Kumar Santosh , Mishra Abhishek Kumar , Ahirwar Mini Bharati , Deshmukh Milind M. , Sinha Arun K. , Kumar Ravindra
Published: December 2022

An efficient dual Pd-catalytic system was developed for one-pot synthesis of 3-sulfenylindoles via C–C, C–N and C–S bond construction directly from unactivated 2-iodo(NH)anilines under mild reaction conditions.
Manganese-catalyzed hydroarylation of multiple bonds
Authors: Maayuri Rajaram , Gandeepan Parthasarathy
Published: December 2022

The developments in the field of manganese-catalyzed hydroarylation of multiple bonds via C–H activation with a range of applications are highlighted in this review article.
PNP-type ligands enabled copper-catalyzed N-formylation of amines with CO2 in the presence of silanes
Authors: Song Zijie , Liu Jun , Xing Shuya , Shao Xinxin , Li Jiayun , Peng Jiajian , Bai Ying
Published: December 2022

The sustainable catalytic transformation of carbon dioxide into fine chemicals with high efficiency is a global challenge as although CO2 is an abundant, nontoxic, and sustainable carbon feedstock but also a critical factor for the Greenhouse Effect.
Access to functionalized alkynylcyclopropanes via reductive radical-polar crossover-based reactions of 1,3-enynes with alkyl radicals
Authors: Zhang Beibei , Luo Junfei , Fang Yewen
Published: December 2022

Using SET reduction as the key process, functionalized alkynylcyclopropanes could be accessed via the reactions of 1,3-enynes with alkyl radicals enabled by photoredox or nickel catalysis.
Practical synthesis and biological screening of sulfonyl hydrazides
Authors: Macara João , Caldeira Catarina , Cunha José , Coelho Jaime A. S. , Silva Maria J. S. A. , Krämer Konrad , Grathwol Christoph W. , Bräse Stefan , Marques M. Manuel B.
Published: December 2022

A hypervalent iodine-mediated synthesis of sulfonyl hydrazides is described. The methodology relies on the umpolung reactivity of benziodoxolone reagents. Mechanistic studies and biological screening were performed.
Homoallyl alcohol as an allylation reagent for termination of the Catellani–Lautens reaction via retro-allylation
Authors: Du Xueyan , Yang Xiaozhe , Wang Han , Li Xinguang , Wang Murong , Li Xiang , Tao Ye , Yang Yaxing , Tan Xinqiang , Ren Feng , Zhou Ping-Xin , Liang Yong-Min
Published: December 2022

A palladium/norbornene-catalyzed ortho-amination/allylation of aryl iodides was developed for the construction of ortho-aminated allylbenzene by using N-benzoyloxyamine as the amination reagent and homoallyl alcohol as the allylation reagent.
Recent development of analytical methods for disease-specific proteinO-GlcNAcylation
Authors: Hu Wenhua , Zhang Guolin , Zhou Yu , Xia Jun , Zhang Peng , Xiao Wenjin , Xue Man , Lu Zhaohui , Yang Shuang
Published: December 2022

The enzymatic modification of protein serine or threonine residues byN-acetylglucosamine, namelyO-GlcNAcylation, is a ubiquitous post-translational modification that frequently occurs in the nucleus and cytoplasm.
Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina
Authors: Harper Angela F. , Emge Steffen P. , Magusin Pieter C. M. M. , Grey Clare P. , Morris Andrew J.
Published: December 2022

A first principles model of amorphous Al2O3 is constructed which reproduces the features of experimental 27Al NMR and Al K-edge XAS spectra on an ALD-deposited sample of amorphous Al2O3.
Elastic organic semiconducting single crystals for durable all-flexible field-effect transistors: insights into the bending mechanism
Authors: Samanta Ranita , Das Susobhan , Mondal Saikat , Alkhidir Tamador , Mohamed Sharmarke , Senanayak Satyaprasad P. , Reddy C. Malla
Published: December 2022

Comparing flexible electronic devices containing either elastic or brittle organic semiconducting crystals led to superior stress tolerance and retention of the field-effect mobility (μFET) for devices containing elastically bendable organic crystals.
Sustainable and practical formation of carbon–carbon and carbon–heteroatom bonds employing organo-alkali metal reagents
Authors: Huo Lu-Qiong , Wang Xin-Hao , Zhang Zhenguo , Jia Zhenhua , Peng Xiao-Shui , Wong Henry N. C.
Published: December 2022

Metal-catalysed cross-coupling reactions are amongst the most widely used methods to directly construct new bonds.
A theoretical framework for the design of molecular crystal engines
Authors: Cook Cameron J. , Li Wangxiang , Lui Brandon F. , Gately Thomas J. , Al-Kaysi Rabih O. , Mueller Leonard J. , Bardeen Christopher J. , Beran Gregory J. O.
Published: December 2022

An approach for predicting photomechanical organic crystal engine performance is proposed based on first-principles crystal structure prediction and topochemical principles.
Progress and challenges of Prussian blue analogs for potassium-ion batteries: a perspective on redox-active transition metals
Authors: Song Qingyi , Li Zongyou , Gan Songjie , Dong Wenshuai , Wang Wei , Zhang Jianguo , Yu Qiyao
Published: December 2022

This review comprehensively introduces recent researches on Prussian blue analogs (PBAs) for potassium-ion batteries (PIBs) in the perspective of redox-active transition metals. Some strategies are put forward for future development of PBAs.
Highly efficient solar driven cogeneration of freshwater and electricity
Authors: Xu Yunfan , Dong Suwei , Sheng Yuhang , Liu Cihui , Xing Fangjian , Di Yunsong , Gan Zhixing
Published: December 2022

The integration of solar steam generation (SSG) and hydrovoltaic effect provides an ideal strategy for solving the water and energy shortage crisis.
Over 25% efficiency and stable bromine-free RbCsFAMA-based quadruple cation perovskite solar cells enabled by an aromatic zwitterion
Authors: Wang Qi , Tang Weijian , Chen Yuting , Qiu Wuke , Wu Yihui , Peng Qiang
Published: December 2022

Desirable crystal growth and defect modulation of Br-free RbCsFAMA perovskite films have been achieved by introducing an aromatic zwitterion, giving the record efficiencies of 25.01% and 23.40% for devices with areas of 0.09 cm2 and 1 cm2.
A review of non-oxide semiconductors for photoelectrochemical water splitting
Authors: Kurnia Fran , Scott Jason A. , Valanoor Nagarajan , Hart Judy N.
Published: December 2022

This review covers the recent progress in the development and application of non-oxide semiconductors for photoelectrochemical water splitting. The main challenges in using non-oxides are addressed and new types of photoactive materials are explored.
Siblings Supporting the Social Interactions of Children Who Use Augmentative and Alternative Communication
Authors: Hacker Rebecca E. , Meadan Hedda , Terol Adriana Kaori
Published: December 2022

Purpose:

The purpose of this study was to examine the effectiveness of a training and coaching program aimed to increase the use of the aided language modeling (ALM) strategy by siblings to support the social interactions of children with disabilities who use augmentative and alternative communication (AAC) in the natural environment.

Method:

A single-case, multiple-probe design that included a training and coaching intervention was implemented to teach four typically developing siblings to use the ALM strategy with high fidelity with their sibling who used AAC. In addition, a second research question investigated the rate at which siblings used the ALM strategy with the child.

Results:

Results revealed that the sibling training and coaching was (a) effective in increasing high fidelity of the siblings' implementation of the ALM strategy and (b) participants and family members found the intervention to be impactful and meaningful.

Conclusions:

The changes observed throughout this study demonstrate the need for more sibling- and family-centered training to increase the use of AAC in the natural environment. Families were satisfied with the goals, procedures, and outcomes; however, they also expressed their need for additional support.
Ordinal Pattern Analysis: A Tutorial on Assessing the Fit of Hypotheses to Individual Repeated Measures Data
Authors: Beechey Timothy
Published: December 2022

Purpose:

This article provides a tutorial introduction to ordinal pattern analysis, a statistical analysis method designed to quantify the extent to which hypotheses of relative change across experimental conditions match observed data at the level of individuals. This method may be a useful addition to familiar parametric statistical methods including repeated measures analysis of variance and generalized linear mixed-effects models, particularly when analyzing inherently individual characteristics, such as perceptual processes, and where experimental effects are usefully modeled in relative rather than absolute terms.

Method:

Three analyses of increasing complexity are demonstrated using ordinal pattern analysis. An initial analysis of a very small data set is designed to explicate the simple mathematical calculations that make up ordinal pattern analysis, which can be performed without the aid of a computer. Analyses of slightly larger data sets are used to demonstrate familiar concepts, including comparison of competing hypotheses, handling missing data, group comparisons, and pairwise tests. All analyses can be reproduced using provided code and data.

Results:

Ordinal pattern analysis results are presented, along with an analogous linear mixed-effects analysis, to illustrate the similarities and differences in information provided by ordinal pattern analysis in comparison to familiar parametric methods.

Conclusion:

Although ordinal pattern analysis does not produce familiar numerical effect sizes, it does provide highly interpretable results in terms of the proportion of individuals whose results are consistent with a hypothesis, along with individual and group-level statistics, which quantify hypothesis performance.
Speech-Language Pathology Graduate Students' Perception of Satisfaction, Confidence, and Interpersonal Skill Development During Simulated Experiences Amid COVID-19
Authors: Busch Cody Marie , Ma Tinglan
Published: December 2022

Purpose:

This quantitative survey correlational study aimed to examine the satisfaction, confidence, and interpersonal skills of speech-language pathology (SLP) graduate students after participating in simulated learning experiences (SLEs) during the COVID-19 pandemic. The research questions addressed (a) How do SLP graduate students perceive satisfaction, confidence, interpersonal skills, and strengths and challenges of this learning after participating in SLEs? and (b) How do SLP graduate students perceive satisfaction, confidence, and interpersonal skills across the number of hours of the SLE, the number of courses that utilize simulation, and the types of simulation experiences?

Method:

We invited a total of 72 Midwest clinic directors to distribute the survey to students in their respective programs. The final sample included 327 SLP students. Participants responded to questions on satisfaction, confidence, and interpersonal skills after participating in SLEs.

Results:

Key findings included a positive correlation among student perceptions, including satisfaction, confidence, and interpersonal skills, but no correlations between student perceptions and the number of courses that integrated SLEs and number of hours of simulation experience. Simulation types were analyzed and showed significant differences in interpersonal skill development such that virtual patient simulation is associated with more positive interpersonal skills among all types. A summary of strengths and challenges from the SLP graduate student perspective was also synthesized.

Conclusions:

Findings necessitate further exploration as they relate to the SLP graduate clinical experiences. This study revealed moderate to positive feedback on SLEs (instead of overall positive feedback) regarding satisfaction, confidence, and interpersonal skill development; however, previous studies noted positive outcomes. Further research should include comparing face-to-face experiences with SLEs and replicating this survey after the COVID-19 pandemic subsides and graduate programs can return to normal operations.
New technologies for optimal scheduling of electric vehicles in renewable energy‐oriented power systems: A review of deep learning, deep reinforcement learning and blockchain technology
Authors: Ma Wenshuai , Hu Junjie , Yao Li , Fu Zhuoming , Morais Hugo , Marinelli Mattia
Published: December 2022

With global concerns about carbon emissions, the proportion of renewable energy generation worldwide is increasing, and the demand for flexible resources in power systems is growing. In recent years, as a clean means of transportation, the number of electric vehicles has increased, and the optimal scheduling of electric vehicles has become a research hotspot. The rise of artificial intelligence, blockchain, and other innovative technologies has enriched research on optimal scheduling of electric vehicles. To reveal the latest developments in electric vehicle optimal scheduling studies, this paper summarises the application of state‐of‐the‐art technologies, including deep learning, deep reinforcement learning, and blockchain technology in the optimal scheduling of electric vehicles. Moreover, the advantages and disadvantages of various technical applications are highlighted. Finally, considering the shortcomings and developmental status of applications of the above three technologies, some suggestions for future research directions are proposed.
On the performance of non‐profiled side channel attacks based on deep learning techniques
Authors: Do Ngoc‐Tuan , Hoang Van‐Phuc , Doan Van Sang , Pham Cong‐Kha
Published: December 2022

In modern embedded systems, security issues including side‐channel attacks (SCAs) are becoming of paramount importance since the embedded devices are ubiquitous in many categories of consumer electronics. Recently, deep learning (DL) has been introduced as a new promising approach for profiled and non‐profiled SCAs. This paper proposes and evaluates the applications of different DL techniques including the Convolutional Neural Network and the multilayer perceptron models for non‐profiled attacks on the AES‐128 encryption implementation. Especially, the proposed network is fine‐tuned with different number of hidden layers, labelling techniques and activation functions. Along with the designed models, a dataset reconstruction and labelling technique for the proposed model has also been performed for solving the high dimension data and imbalanced dataset problem. As a result, the DL based SCA with our reconstructed dataset for different targets of ASCAD, RISC‐V microcontroller, and ChipWhisperer boards has achieved a higher performance of non‐profiled attacks. Specifically, necessary investigations to evaluate the efficiency of the proposed techniques against different SCA countermeasures, such as masking and hiding, have been performed. In addition, the effect of the activation function on the proposed DL models was investigated. The experimental results have clarified that the exponential linear unit function is better than the rectified linear unit in fighting against noise generation‐based hiding countermeasure.
Constraints on the non-thermal desorption of methanol in the cold core LDN 429-C
Authors: Taillard A. , Wakelam V. , Gratier P. , Dartois E. , Chabot M. , Noble J. A. , Keane J. V. , Boogert A. C. A. , Harsono D.
Published: December 2022

Context. Cold cores are one of the first steps of star formation, characterized by densities of a few 104–105 cm−3, low temperatures (15 K and below), and very low external UV radiation. In these dense environments, a rich chemistry takes place on the surfaces of dust grains. Understanding the physico-chemical processes at play in these environments is essential to tracing the origin of molecules that are predominantly formed via reactions on dust grain surfaces.

Aims. We observed the cold core LDN 429-C (hereafter L429-C) with the NOEMA interferometer and the IRAM 30 m single dish telescope in order to obtain the gas-phase abundances of key species, including CO and CH3OH. Comparing the data for methanol to the methanol ice abundance previously observed with Spitzer allows us to put quantitative constraints on the efficiency of the non-thermal desorption of this species.

Methods. With physical parameters determined from available Herschel data, we computed abundance maps of 11 detected molecules with a non-local thermal equilibrium (LTE) radiative transfer model. These observations allowed us to probe the molecular abundances as a function of density (ranging from a few 103 to a few 106 cm−3) and visual extinction (ranging from 7 to over 75), with the variation in temperature being restrained between 12 and 18 K. We then compared the observed abundances to the predictions of the Nautilus astrochemical model.

Results. We find that all molecules have lower abundances at high densities and visual extinctions with respect to lower density regions, except for methanol, whose abundance remains around 4.5 × 10−10 with respect to H2. The CO abundance spreads over a factor of 10 (from an abundance of 10−4 with respect to H2 at low density to 1.8 × 10−5 at high density) while the CS, SO, and H2S abundances vary by several orders of magnitude. No conclusion can be drawn for CCS, HC3N, and CN because of the lack of detections at low densities. Comparing these observations with a grid of chemical models based on the local physical conditions, we were able to reproduce these observations, allowing only the parameter time to vary. Higher density regions require shorter times than lower density regions. This result can provide insights on the timescale of the dynamical evolution of this region. The increase in density up to a few 104 cm−3 may have taken approximately 105 yr, while the increase to 106 cm−3 occurs over a much shorter time span (104 yr). Comparing the observed gas-phase abundance of methanol with previous measurements of the methanol ice, we estimate a non-thermal desorption efficiency between 0.002 and 0.09%, increasing with density. The apparent increase in the desorption efficiency cannot be reproduced by our model unless the yield of cosmic-ray sputtering is altered due to the ice composition varying as a function of density.
Characterization of acoustic materials at arbitrary incidence angle using sound field synthesis
Authors: Dupont Samuel , Sanalatii Maryna , Melon Manuel , Robin Olivier , Berry Alain , Le Roux Jean-Christophe
Published: December 2022

Standardized methods for measuring sound absorption such as the impedance tube and reverberation chamber methods are limited to normal or diffuse incidence, respectively. Two research axes have been generally followed in the literature to develop alternative techniques, the first one focusing on the measurement part, that is from the two-microphone technique to the use of microphone arrays or pressure-velocity sensors. The second axis focuses on the excitation part with for instance the use of sound field synthesis techniques. Since acoustic impedance and sound absorption coefficient of materials are classically defined under normal and oblique plane wave excitation, synthesizing an “ideal” plane wave using a loudspeaker array would allow measuring these acoustics quantities using a simple microphone pair. In this article, the effect of the different parameters of a loudspeaker array on acoustic plane waves reproduction on a material’s surface is first numerically studied. Then, numerical and experimental results for the estimation of both impedance and absorption coefficients are reported. These results show that sound field synthesis allows to characterize a material for arbitrary incidence angles over a wide frequency range, thus offering an alternative method to standard techniques and an improvement over existing works.
Quarkonium production and polarization: where do we stand?
Authors: Chung Hee Sok
Published: December 2022

We review the current status of heavy quarkonium production phenomenology based on nonrelativistic effective field theories, focusing on spintriplet S -wave states such as J/ψ, ψ(2S ), and ϒ. We present some representative examples for heavy quarkonium production mechanisms proposed in the literature, which vary significantly depending on the choice of data employed in analyses. We then discuss the rôle of polarization in discriminating between the different possible scenarios for quarkonium production. Other observables that may be useful in pinpointing the production mechanism are also introduced, such as the ηc production, associated production of J/ψ plus a gauge boson, and J/ψ production at the Electron-Ion Collider.
System size and energy dependence of proton rapidity spectra from NA61/SHINE at the CERN SPS
Authors: Panova Oleksandra , Lewicki Maciej
Published: December 2022

NA61/SHINE is an experiment at the CERN Super Proton Synchrotron. The main goals of the experiment are the search for the critical point of strongly interacting matter and the study of the properties of the onset of deconfinement. To reach these goals, the two-dimensional scan in beam momentum (13A − 150A GeV/c) and system size (p+p, Be+Be, Ar+Sc, Xe+La, Pb+Pb) was performed.

In the final stage of the collision, the spectra of protons are only weakly affected by the effects of resonance decays and rescattering due to their large mass. Thus, proton rapidity distribution is particularly sensitive to the onset of deconfinement.

This article presents experimental results on proton production in the collision energy range, which is most relevant to the onset of deconfinement. The procedure of measuring the proton rapidity spectra by NA61/SHINE is described, as well as Collaboration’s recent results from reactions of p+p, Be+Be and Ar+Sc. Presented experimental results are confronted with existing data and models.
Anomalous dimension of transverse momentum broadening in planar 𝒩 = 4 SYM
Authors: Caucal Paul
Published: December 2022

The typical transverse momentumQs(t) (or "saturation" momentum) acquired by a hard particle propagating through aN= 4 SYM plasma increases over time liketγ, with an anomalous exponentγ> 1/2 characteristic of super-diffusion. This anomalous exponent is a function of the ’t Hooft couplingλ=g2Nc. Recently, a method has been proposed to systematically compute the perturbative series ofγ(λ) at weak coupling. This method relies on the traveling wave interpretation of the time evolution ofQs(t) and on the dominance of softcollinear radiative corrections at large times. In this paper, we computeγ(λ) up to 𝒪(λ2) using the double logarithmic behaviour of the BFKL equation in planar 𝒩 = 4 SYM at three loops. This calculation allows us to discuss the transition towards the strong coupling regime where AdS/CFT calculations predictγ→1.
Searching for a leptophobicBboson throughη→π0γγandηʹ→π0γγdecays
Authors: Escribano Rafel , Gonzàlez-Solís Sergi , Royo Emilio
Published: December 2022

The sensitivity of the decaysη→π0γγandηʹ→π0γγto a leptophobicBboson in the sub-GeV mass range is summarised in this work. By adding an explicitB-boson resonance exchange to the dominant Standard Model contribution from vector meson exchanges, and employing experimental measurements of the associated branching ratios, the current constraints on theB-boson massmBand coupling to Standard Model particlesαBare significantly improved. From these constraints and the analysis of the available experimentalγγinvariant mass distribution ofη→π0γγ, we conclude that a B-boson signature in the resonant mass rangemπ0≲mB≲mηis strongly suppressed and would be very difficult to experimentally identified. Theη΄→π0γγdecay is not as powerful as theη→π0γγat constrainingB-boson parameters belowmηbut allow exploring largerB-boson masses. Yet, the task of identifying aB-boson withmB∼mωwould be very challenging.