bluuebunny/crossref_metadata_2025 huggingface dataset:
Fault rock heterogeneity can produce fault weakness and reduce fault stability
Authors: Bedford John D. , Faulkner Daniel R. , Lapusta Nadia
Published: January 2022

Geological heterogeneity is abundant in crustal fault zones; however, its role in controlling the mechanical behaviour of faults is poorly constrained. Here, we present laboratory friction experiments on laterally heterogeneous faults, with patches of strong, rate-weakening quartz gouge and weak, rate-strengthening clay gouge. The experiments show that the heterogeneity leads to a significant reduction in strength and frictional stability in comparison to compositionally identical faults with homogeneously mixed gouges. We identify a combination of weakening effects, including smearing of the weak clay; differential compaction of the two gouges redistributing normal stress; and shear localization producing stress concentrations in the strong quartz patches. The results demonstrate that geological heterogeneity and its evolution can have pronounced effects on fault strength and stability and, by extension, on the occurrence of slow-slip transients versus earthquake ruptures and the characteristics of the resulting events, and should be further studied in lab experiments and earthquake source modelling.
Photocatalytic defluoroalkylation and hydrodefluorination of trifluoromethyls using o-phosphinophenolate
Authors: Liu Can , Shen Ni , Shang Rui
Published: January 2022

Under visible light irradiation, o-phosphinophenolate functions as an easily accessible photoredox catalyst to activate trifluoromethyl groups in trifluoroacetamides, trifluoroacetates, and trifluoromethyl (hetero)arenes to deliver corresponding difluoromethyl radicals. It works in relay with a thiol hydrogen atom transfer (HAT) catalyst to enable selective defluoroalkylation and hydrodefluorination. The reaction allows for the facile synthesis of a broad scope of difluoromethylene-incorporated carbonyl and (hetero)aromatic compounds, which are valuable fluorinated intermediates of interest in the pharmaceutical industry. The ortho-diphenylphosphino substituent, which is believed to facilitate photoinduced electron transfer, plays an essential role in the redox reactivity of phenolate. In addition to trifluoromethyl groups, pentafluoroethyl groups could also be selectively defluoroalkylated.
Completely aqueous processable stimulus responsive organic room temperature phosphorescence materials with tunable afterglow color
Authors: Li Dan , Yang Yujie , Yang Jie , Fang Manman , Tang Ben Zhong , Li Zhen
Published: January 2022

Many luminescent stimuli responsive materials are based on fluorescence emission, while stimuli-responsive room temperature phosphorescent materials are less explored. Here, we show a kind of stimulus-responsive room temperature phosphorescence materials by the covalent linkage of phosphorescent chromophore of arylboronic acid and polymer matrix of poly(vinylalcohol). Attributed to the rigid environment offered from hydrogen bond and B-O covalent bond between arylboronic acid and poly(vinylalcohol), the yielded polymer film exhibits ultralong room temperature phosphorescence with lifetime of 2.43 s and phosphorescence quantum yield of 7.51%. Interestingly, the RTP property of this film is sensitive to the water and heat stimuli, because water could destroy the hydrogen bonds between adjacent poly(vinylalcohol) polymers, then changing the rigidity of this system. Furthermore, by introducing another two fluorescent dyes to this system, the color of afterglow with stimulus response effect could be adjusted from blue to green to orange through triplet-to-singlet Förster-resonance energy-transfer. Finally, due to the water/heat-sensitive, multicolor and completely aqueous processable feature for these three afterglow hybrids, they are successfully applied in multifunctional ink for anti-counterfeit, screen printing and fingerprint record.
A polytherapy based approach to combat antimicrobial resistance using cubosomes
Authors: Lai Xiangfeng , Han Mei-Ling , Ding Yue , Chow Seong Hoong , Le Brun Anton P. , Wu Chun-Ming , Bergen Phillip J. , Jiang Jhih-hang , Hsu Hsien-Yi , Muir Benjamin W. , White Jacinta , Song Jiangning , Li Jian , Shen Hsin-Hui
Published: January 2022

A depleted antimicrobial drug pipeline combined with an increasing prevalence of Gram-negative ‘superbugs’ has increased interest in nano therapies to treat antibiotic resistance. As cubosomes and polymyxins disrupt the outer membrane of Gram-negative bacteria via different mechanisms, we herein examine the antimicrobial activity of polymyxin-loaded cubosomes and explore an alternative strategy via the polytherapy treatment of pathogens with cubosomes in combination with polymyxin. The polytherapy treatment substantially increases antimicrobial activity compared to polymyxin B-loaded cubosomes or polymyxin and cubosomes alone. Confocal microscopy and neutron reflectometry suggest the superior polytherapy activity is achieved via a two-step process. Firstly, electrostatic interactions between polymyxin and lipid A initially destabilize the outer membrane. Subsequently, an influx of cubosomes results in further membrane disruption via a lipid exchange process. These findings demonstrate that nanoparticle-based polytherapy treatments may potentially serve as improved alternatives to the conventional use of drug-loaded lipid nanoparticles for the treatment of “superbugs”.
Microbiome differential abundance methods produce different results across 38 datasets
Authors: Nearing Jacob T. , Douglas Gavin M. , Hayes Molly G. , MacDonald Jocelyn , Desai Dhwani K. , Allward Nicole , Jones Casey M. A. , Wright Robyn J. , Dhanani Akhilesh S. , Comeau André M. , Langille Morgan G. I.
Published: January 2022

Identifying differentially abundant microbes is a common goal of microbiome studies. Multiple methods are used interchangeably for this purpose in the literature. Yet, there are few large-scale studies systematically exploring the appropriateness of using these tools interchangeably, and the scale and significance of the differences between them. Here, we compare the performance of 14 differential abundance testing methods on 38 16S rRNA gene datasets with two sample groups. We test for differences in amplicon sequence variants and operational taxonomic units (ASVs) between these groups. Our findings confirm that these tools identified drastically different numbers and sets of significant ASVs, and that results depend on data pre-processing. For many tools the number of features identified correlate with aspects of the data, such as sample size, sequencing depth, and effect size of community differences. ALDEx2 and ANCOM-II produce the most consistent results across studies and agree best with the intersect of results from different approaches. Nevertheless, we recommend that researchers should use a consensus approach based on multiple differential abundance methods to help ensure robust biological interpretations.
Microbial co-occurrence network topological properties link with reactor parameters and reveal importance of low-abundance genera
Authors: Guo Bing , Zhang Lei , Sun Huijuan , Gao Mengjiao , Yu Najiaowa , Zhang Qianyi , Mou Anqi , Liu Yang
Published: January 2022

Operational factors and microbial interactions affect the ecology in anaerobic digestion systems. From 12 lab-scale reactors operated under distinct engineering conditions, bacterial communities were found driven by temperature, while archaeal communities by both temperature and substrate properties. Combining the bacterial and archaeal community clustering patterns led to five sample groups (ambient, mesophilic low-solid-substrate, mesophilic, mesophilic co-digestion and thermophilic) for co-occurrence network analysis. Network topological properties were associated with substrate characteristics and hydrolysis-methanogenesis balance. The hydrolysis efficiency correlated (p < 0.05) with clustering coefficient positively and with normalized betweenness negatively. The influent particulate COD ratio and the relative differential hydrolysis-methanogenesis efficiency (Defficiency) correlated negatively with the average path length (p < 0.05). Individual genera’s topological properties showed more connector genera in thermophilic network, representing stronger inter-module communication. Individual genera’s normalized degree and betweenness revealed that lower-abundance genera (as low as 0.1%) could perform central hub roles and communication roles, maintaining the stability and functionality of the microbial community.
Machine learned interatomic potentials using random features
Authors: Dhaliwal Gurjot , Nair Prasanth B. , Singh Chandra Veer
Published: January 2022

We present a method to model interatomic interactions such as energy and forces in a computationally efficient way. The proposed model approximates the energy/forces using a linear combination of random features, thereby enabling fast parameter estimation by solving a linear least-squares problem. We discuss how random features based on stationary and non-stationary kernels can be used for energy approximation and provide results for three classes of materials, namely two-dimensional materials, metals and semiconductors. Force and energy predictions made using the proposed method are in close agreement with density functional theory calculations, with training time that is 96% lower than standard kernel models. Molecular Dynamics calculations using random features based interatomic potentials are shown to agree well with experimental and density functional theory values. Phonon frequencies as computed by random features based interatomic potentials are within 0.1% of the density functional theory results. Furthermore, the proposed random features-based potential addresses scalability issues encountered in this class of machine learning problems.
The effects of medications for treating COPD and allied conditions on stroke: a population-based cohort study
Authors: Shen Ai-Ling , Lin Hsiu-Li , Lin Hsiu-Chen , Chao Jane Chen-Jui , Hsu Chien-Yeh , Chen Chung-Yu
Published: January 2022

Patients with chronic obstructive pulmonary disease (COPD) are at higher risk of stroke. This study aimed to investigate the clinical factors of stroke risk in COPD and allied conditions patients and associations between medications for treating COPD and allied conditions. The population-based study cohort comprised 24,173 patients diagnosed with COPD and allied conditions between 2000 and 2013, and 24,170 selected matched patients without COPD comprised the comparison cohort from a nationwide database. Cox-proportional hazard regression was performed to determine the impact of medical therapies, comorbidities, and other clinical factors on stroke risk. Of the 48,343 included patients, 1394 (2.9%) experienced stroke during follow-up, with a significant difference between COPD and allied conditions cohort (1003/4.2%) and comparison cohort (391/1.6%) (adjusted hazard ratio [aHR]: 2.72, p < 0.001). Cox-regression analysis revealed that COPD and allied conditions patients who were older (>65 years) (HR: 1.06); male (HR: 1.39); with hypertension (HR: 1.46), diabetes mellitus (HR: 1.33) and atrial fibrillation (HR: 1.63) had increased stroke risk. Mucolytics (HR: 0.44) and combination therapy with inhaled corticosteroids (ICS) and long-acting β2-agonists (LABA) (HR: 0.75) were associated with decreased stroke risk in COPD and allied conditions patients. Among COPD and allied conditions patients, major comorbidities increase risk of stroke. Therapy with mucolytic agents and combination ICS/LABA is associated with risk reduction.
Enhancing protein inter-residue real distance prediction by scrutinising deep learning models
Authors: Rahman Julia , Newton M. A. Hakim , Islam Md Khaled Ben , Sattar Abdul
Published: January 2022

Protein structure prediction (PSP) has achieved significant progress lately via prediction of inter-residue distances using deep learning models and exploitation of the predictions during conformational search. In this context, prediction of large inter-residue distances and also prediction of distances between residues separated largely in the protein sequence remain challenging. To deal with these challenges, state-of-the-art inter-residue distance prediction algorithms have used large sets of coevolutionary and non-coevolutionary features. In this paper, we argue that the more the types of features used, the more the kinds of noises introduced and then the deep learning model has to overcome the noises to improve the accuracy of the predictions. Also, multiple features capturing similar underlying characteristics might not necessarily have significantly better cumulative effect. So we scrutinise the feature space to reduce the types of features to be used, but at the same time, we strive to improve the prediction accuracy. Consequently, for inter-residue real distance prediction, in this paper, we propose a deep learning model named scrutinised distance predictor (SDP), which uses only 2 coevolutionary and 3 non-coevolutionary features. On several sets of benchmark proteins, our proposed SDP method improves mean Local Distance Different Test (LDDT) scores at least by 10% over existing state-of-the-art methods. The SDP program along with its data is available from the website https://gitlab.com/mahnewton/sdp.
The waist-to-body mass index ratio as an anthropometric predictor for cardiovascular outcome in subjects with established atherosclerotic cardiovascular disease
Authors: Hsuan Chin-Feng , Lin Fang-Ju , Lee Thung-Lip , Yang Kai-Chien , Tseng Wei-Kung , Wu Yen-Wen , Yin Wei-Hsian , Yeh Hung-I. , Chen Jaw-Wen , Wu Chau-Chung ,   The Taiwanese Secondary Prevention for Patients with AtheRosCLErotic Disease (T-SPARCLE) Registry Investigators, Wu Chau-Chung , Chang Wei-Tien , Lee Yi-Heng , Chen Jaw-Wen , Sheu Huey-Herng , Hsieh I.-Chang , Chen Yih-Sharng , Liu Ming-En , Chen Chen-Huan , Lin Lian-Yu , Yeh Hung-I. , Sung Shih-Hsien , Liu Ping-Yen , Wu I.-Hui , Wang Zhi-Hong , Chiu Kuan-Ming , Wu Yen-Wen , Kuo Chi-Tai , Wang Tzung-Dau , Hung Chung-Lieh , Wang Chih-Hsien , Wang Chun-Chieh , Wang Chih-Yuan , Jeng Jiann-Shing , Lin Tsung-Hsien , Kao Hsien-Li , Chu Pao-Hsien , Lin Fang-Ju , Chen Zhih-Cherng , Chang Kuan-Cheng , Yin Wei-Hsian , Tseng Wei-Kung
Published: January 2022

Obesity is an independent risk factor for atherosclerotic cardiovascular disease (ASCVD). However, ‘obesity paradox’ is observed in patients with coronary artery disease while defining obesity by body mass index (BMI). The purpose of this study is to identify a better anthropometric parameter to predict cardiovascular events in patients with ASCVD. The study was conducted using the Taiwanese Secondary Prevention for patients with AtheRosCLErotic disease (T-SPARCLE) Registry. A total of 6,920 adult patients with stable ASCVD, enrolled from January 2010 to November 2014, were included, with a mean age of 65.9 years, 73.9% males, and a mean BMI of 26.3 kg/m2 at baseline. These patients were followed up for a median of 2.5 years. The study endpoint was the composite major adverse cardiovascular event (MACE), defined as cardiovascular death, nonfatal myocardial infarction or stroke, or cardiac arrest with resuscitation. Multivariable Cox proportional hazards regression showed a significant positive association between waist-to-BMI ratio and MACE (adjusted hazard ratio 1.69 per cm‧m2/kg increase in waist-to-BMI ratio, 95% CI 1.12–2.49, p = 0.01) after adjusting for potential risk factors and confounders. Traditional anthropometric parameters, such as BMI, weight, waist and waist-hip ratio, or newer waist-based indices, such as body roundness index and a body shape index, did not show any significant linear associations (p = 0.09, 0.30, 0.89, 0.54, 0.79 and 0.06, respectively). In the restricted cubic spline regression analysis, the positive dose–response association between waist-to-BMI ratio and MACE persisted across all the range of waist-to-BMI ratio. The positive dose–response association was non-linear with a much steeper increase in the risk of MACE for waist-to-BMI ratio > 3.6 cm‧m2/kg. In conclusion, waist-to-BMI ratio may function as a positive predictor for the risk of MACE in established ASCVD patients.
Joint analysis of the intention to vaccinate and to use contact tracing app during the COVID-19 pandemic
Authors: Caserotti Marta , Girardi Paolo , Tasso Alessandra , Rubaltelli Enrico , Lotto Lorella , Gavaruzzi Teresa
Published: January 2022

Pharmacological and non-pharmacological measures will overlap for a period after the onset of the pandemic, playing a strong role in virus containment. We explored which factors influence the likelihood to adopt two different preventive measures against the COVID-19 pandemic. An online snowball sampling (May–June 2020) collected a total of 448 questionnaires in Italy. A Bayesian bivariate Gaussian regression model jointly investigated the willingness to get vaccinated against COVID-19 and to download the national contact tracing app. A mixed-effects cumulative logistic model explored which factors affected the motivation to adopt one of the two preventive measures. Despite both COVID-19 vaccines and tracing apps being indispensable tools to contain the spread of SARS-CoV-2, our results suggest that adherence to the vaccine or to the national contact tracing app is not predicted by the same factors. Therefore, public communication on these measures needs to take in consideration not only the perceived risk associated with COVID-19, but also the trust people place in politics and science, their concerns and doubts about vaccinations, and their employment status. Further, the results suggest that the motivation to comply with these measurements was predominantly to protect others rather than self-protection.
Methylation statuses of NCOR2, PARK2, and ZSCAN12 signify densities of tumor-infiltrating lymphocytes in gastric carcinoma
Authors: Wen Xianyu , Jin Hye-Yeong , Li Meihui , Kim Younghoon , Cho Nam-Yun , Kwak Yoonjin , Bae Jeong Mo , Lee Hye Seung , Kang Gyeong Hoon
Published: January 2022

Individual cell types of human tissues have their own CpG site methylation profiles, which might be utilized for the development of methylation markers to denote tumor-infiltrating lymphocytes (TILs). We aimed to develop DNA methylation markers that recapitulate the densities of TILs in gastric carcinoma (GC). Through genome-wide methylation profiling, NCOR2, PARK2, and ZSCAN12 were found to be highly methylated in CD3-positive and CD8-positive cells and rarely methylated in tumor cells. Scores of the three methylation markers were analyzed for their relationship with the overall survival and recurrence-free survival of patients with advanced GC (n = 471). The scores of three methylation markers were closely associated with densities of CD3-positive or CD8-positive cells at the tumor center or invasive front of GCs and found to be a significant prognostic factor in univariate analysis of overall survival and recurrence-free survival. In multivariate analysis, the highest score showed hazard ratios of 0.513 (CI 0.306–0.857) and 0.434 (CI 0.261–0.720) for overall survival and recurrence-free survival, respectively. The findings suggest that methylation markers signifying TILs might be utilized for the recapitulation of TIL density in GCs and serve as biomarkers for predicting prognosis in patients with GC.
Impacts of offshore wind farms on the atmospheric environment over Taiwan Strait during an extreme weather typhoon event
Authors: Lee Tsung-Yu , Wu Yu-Ting , Kueh Mien-Tze , Lin Chuan-Yao , Lin Yi-Ying , Sheng Yang-Fan
Published: January 2022

Wind is one of the cleanest renewable energy resources. Through the “Thousand Wind Turbines Project”, Taiwan is planning to increase the proportion of power generation from renewable energy and has set a target of 5.7 GW for offshore wind by 2025. The effects of future offshore wind farms (OWFs) over the Taiwan Strait on the atmospheric environment have not been evaluated. This study examined the potential effects of proposed OWFs on the atmospheric environment if the OWFs had existed during Tropical Storm Haitang (2017) by using Weather Research and Forecasting (WRF) model. A small set of ensemble simulations was conducted for studying the sensitivity of the ambient conditions in the region to the wind farm locations, the number and density of the turbines, and the initial time of simulations. Following the landfall and northward movement of Tropical Storm Haitang, a series of complex interactions between the typhoon circulation and the wind farm emerged, including small time slots of wake effect and mountain blocking effect. The combination of these rapidly changing OWFs-related effects contributed to a weak reduction in precipitation (− 1.08 mm) and hub-height wind speed (− 0.25 m s−1), as well as minimal warming near the surface (+ 0.13 °C) over southern Taiwan.
Informative predictors of pregnancy after first IVF cycle using eIVF practice highway electronic health records
Authors: Xu Tingting , de Figueiredo Veiga Alexis , Hammer Karissa C. , Paschalidis Ioannis Ch. , Mahalingaiah Shruthi
Published: January 2022

The aim of this study is to determine the most informative pre- and in-cycle variables for predicting success for a first autologous oocyte in-vitro fertilization (IVF) cycle. This is a retrospective study using 22,413 first autologous oocyte IVF cycles from 2001 to 2018. Models were developed to predict pregnancy following an IVF cycle with a fresh embryo transfer. The importance of each variable was determined by its coefficient in a logistic regression model and the prediction accuracy based on different variable sets was reported. The area under the receiver operating characteristic curve (AUC) on a validation patient cohort was the metric for prediction accuracy. Three factors were found to be of importance when predicting IVF success: age in three groups (38–40, 41–42, and above 42 years old), number of transferred embryos, and number of cryopreserved embryos. For predicting first-cycle IVF pregnancy using all available variables, the predictive model achieved an AUC of 68% + /− 0.01%. A parsimonious predictive model utilizing age (38–40, 41–42, and above 42 years old), number of transferred embryos, and number of cryopreserved embryos achieved an AUC of 65% + /− 0.01%. The proposed models accurately predict a single IVF cycle pregnancy outcome and identify important predictive variables associated with the outcome. These models are limited to predicting pregnancy immediately after the IVF cycle and not live birth. These models do not include indicators of multiple gestation and are not intended for clinical application.
A computational efficient optimization of flow shop scheduling problems
Authors: Liang Zhongyuan , Zhong Peisi , Liu Mei , Zhang Chao , Zhang Zhenyu
Published: January 2022

Flow shop scheduling problems are NP-hard problems. Heuristic algorithms and evolutionary metaheuristic algorithms are commonly used to solve this kind of problem. Although heuristic algorithms have high solving speed, the solution quality is not good. Evolutionary algorithms make up for this defect in small-scale problems, but the solution performance will deteriorate with the expansion of the problem scale and there will be premature problems. In order to improve the solving accuracy of flow shop scheduling problems, a computational efficient optimization approach combining NEH and niche genetic algorithm (NEH-NGA) is developed. It is strengthened in the following three aspects: NEH algorithm is used to optimize the initial population, three crossover operators are used to enhance the genetic efficiency, and the niche mechanism is used to control the population distribution. A concrete application scheme of the proposed method is introduced. The results of compared with NEH heuristic algorithm and standard genetic algorithm (SGA) evolutionary metaheuristic algorithm after testing on 101 FSP benchmark instances show that the solution accuracy has been significantly improved.
Therapeutic implications of galectin-3 in patients with atrial fibrillation
Authors: Lee Kwang-No , Kim Do Young , Boo Ki Yung , Kim Yun Gi , Roh Seung-Young , Baek Yong-Soo , Kim Dong-Hyeok , Lee Dae In , Shim Jaemin , Choi Jong-Il , Hwang Gyo-Seung , Kim Young-Hoon
Published: January 2022

Atrial fibrosis can present as an arrhythmogenic substrate that is correlated with higher recurrence after catheter ablation for atrial fibrillation. Galectin-3, a beta-galactoside-binding lectin, is highly expressed and secreted from macrophages and is important in inflammation and fibrosis. We assessed the clinical implications of serum galectin-3 in patients with atrial fibrillation. This was a prospective cohort study of consecutive patients who underwent radiofrequency catheter ablation in a tertiary referral center from February 2017 to September 2017. Intracardiac blood sampling, echocardiographic measurements, magnetic resonance imaging with late gadolinium enhancement, electrophysiologic testing, and endocardial voltage mapping were consistently implemented in 75 patients before the ablation. Serum galectin-3 level was higher in patients with diabetes mellitus and was correlated with values that indicated the left atrial size. During a median 14 months of follow-up, atrial tachyarrhythmia recurred in 27% of patients. In multivariable Cox regression analysis, non-paroxysmal atrial fibrillation (hazard ratio 6.8; 95% confidence interval 1.6–28.9) and higher galectin-3 levels (hazard ratio 1.3; 95% confidence interval 1.0–1.7) were associated with increased risk of recurrence. Serum galectin-3 may be a prognostic biomarker for risk stratification in patients with atrial fibrillation planned catheter ablation.
Influential groups for seeding and sustaining nonlinear contagion in heterogeneous hypergraphs
Authors: St-Onge Guillaume , Iacopini Iacopo , Latora Vito , Barrat Alain , Petri Giovanni , Allard Antoine , Hébert-Dufresne Laurent
Published: January 2022

Contagion phenomena are often the results of multibody interactions—such as superspreading events or social reinforcement—describable as hypergraphs. We develop an approximate master equation framework to study contagions on hypergraphs with a heterogeneous structure in terms of group size (hyperedge cardinality) and of node membership (hyperdegree). By mapping multibody interactions to nonlinear infection rates, we demonstrate the influence of large groups in two ways. First, we characterize the phase transition, which can be continuous or discontinuous with a bistable regime. Our analytical expressions for the critical and tricritical points highlight the influence of the first three moments of the membership distribution. We also show that heterogeneous group sizes and nonlinear contagion promote a mesoscopic localization regime where contagion is sustained by the largest groups, thereby inhibiting bistability. Second, we formulate an optimal seeding problem for hypergraph contagion and compare two strategies: allocating seeds according to node or group properties. We find that, when the contagion is sufficiently nonlinear, groups are more effective seeds than individual hubs.
Recent progress in the development of porous carbon-based electrodes for sensing applications
Authors: Casanova Ana , Iniesta Jesus , Gomis-Berenguer Alicia
Published: January 2022

Electrochemical (bio)sensors are considered clean and powerful analytical tools capable of converting an electrochemical reaction between analytes and electrodes into a quantitative signal.
Dual emissive amphiphilic carbon dots as ratiometric fluorescent probes for the determination of critical micelle concentration of surfactants
Authors: Lu Weiwei , Liu Yun , Zhang Zhi-ying , Xiao Junping , Liu Chun-yan
Published: January 2022

Amphiphilic dual-color emissive carbon dots were successfully employed as ratiometric fluorescent probes to determine the critical micelle concentration of surfactants.
Improving the kinetics and dark equilibrium of donor–acceptor Stenhouse adduct by triene backbone design
Authors: Peterson Julie A. , Stricker Friedrich , Read de Alaniz Javier
Published: January 2022

DFT calculations were used to find an optimal substitution site on the triene backbone of a donor–acceptor Stenhouse adduct photoswitch to tune the equillibrium and switching kinetics of DASA without modifying the donor and acceptor groups.
Migratory cycloisomerization of 1,3-dien-5-ynes conjugated with pseudopeptides in assembly of benzo[7]annulenes
Authors: Khosravi Hormoz , Ghazvini Helya Janatian , Kamangar Mohammad , Rominger Frank , Balalaie Saeed
Published: January 2022

An unprecedented cylcoisomerization of 1,3-dien-5-ynes for the construction of 7H-benzo[7]annulenes through a transamidation/5-exo-trig cyclization/8π-electrocyclization has been reported. Mechanistic investigations were conductedviaDFT calculation and experimentally support.
An unusual O2−/F− distribution in the new pyrochlore oxyfluorides: Na2B2O5F2 (B = Nb, Ta)
Authors: Boivin Edouard , Pourpoint Frédérique , Saitzek Sébastien , Simon Pardis , Roussel Pascal , Kabbour Houria
Published: January 2022

Two new oxyfluorides with a pyrochlore-type structure, Na2Nb2O5F2 and Na2Ta2O5F2, have been obtained, and for which the XRD crystallographic study coupled with 19F solid state NMR reveals an unusual O/F distribution.
Determination of IC50 values of anticancer drugs on cells by D2O – single cell Raman spectroscopy
Authors: Lv Wanxue , Fu Boqiang , Li Manli , Kang Yu , Bai Shouli , Lu Chao
Published: January 2022

A simple, sensitive and repeatable D2O-single cell Raman spectroscopy method was established to quantify the IC50 values of anticancer drugs by detecting C–D/(C–D + C–H) Raman peak area ratios after H and D exchange occurs in cell metabolism.
Photoinduced remote regioselective radical alkynylation of unactivated C–H bonds
Authors: Hu Qu-Ping , Liu Yu-Tao , Liu Yong-Ze , Pan Fei
Published: January 2022

A method for the remote regioselective alkynylation of unactivated C(sp3)–H bonds in amides by photogenerated amidyl radicals has been developed.
Preparation of self-assembled FOX-7 nanosheets and their performance
Authors: Yin Ting , Luo Qingping , Luo Chuandong , Li Zhaoqian , Wu Bo , Pei Chonghua
Published: January 2022

The schematic diagram of the FOX-7 crystal stacking structure, and the SEM images of the self-assembled FOX-7 nanosheets prepared under the EA's induction and in which EA inducer was surrounded by FOX-7 in the formation of FOX-7 nanosheets.
On the thermoelectric properties of Nb-doped SrTiO3 epitaxial thin films
Authors: Chatterjee Arindom , Lan Zhenyun , Christensen Dennis Valbjørn , Bauitti Federico , Morata Alex , Chavez-Angel Emigdio , Sanna Simone , Castelli Ivano E. , Chen Yunzhong , Tarancon Albert , Pryds Nini
Published: January 2022

Conductivity and thermopower of Nb:STO/LSAT epitaxial films decrease with lowering film thickness near room temperature.
The kinetics of the reactions of Br atoms with the xylenes: an experimental and theoretical study
Authors: Giri Binod R. , Farooq Aamir , Szőri Milán , Roscoe John M.
Published: January 2022

The reactions of Br atoms with xylenes were investigated experimentally and theoretically. It was found that the reaction proceeds via a complex forming mechanism. The experimental and theoretical and rate coefficients matched remarkably well.
Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene
Authors: Dindić Christina , Ludovicy Jil , Terzi Vladimir , Lüchow Arne , Vogt Natalja , Demaison Jean , Nguyen Ha Vinh Lam
Published: January 2022

The microwave spectra of thiophene and 2-acetylthiophene were recorded and analysed. The semiexperimental equilibrium structure of thesynconformer of 2-acetylthiophene was precisely determined and compare with that of thiophene.
Charge transfer and polarisability in ionic liquids: a case study
Authors: Philippi Frederik , Goloviznina Kateryna , Gong Zheng , Gehrke Sascha , Kirchner Barbara , Pádua Agílio A. H. , Hunt Patricia A.
Published: January 2022

The practical use of ionic liquids benefits from an understanding of the underpinning structural and dynamic properties. Here we explore the interplay of charge transfer and polarisability in the molecular dynamics simulation of an ionic liquid.
Reaction mechanism of an intracluster SN2 reaction induced by electron capture
Authors: Tachikawa Hiroto
Published: January 2022

An intracluster SN2 reaction takes place directly in NF3–CH3Cl following electron capture: (NF3–CH3Cl)− → NF2 + CH3F + Cl−.
A multiple-step in silico screening protocol to identify allosteric inhibitors of Spike–hACE2 binding
Authors: Zhai Jingchen , He Xibing , Man Viet Hoang , Sun Yuchen , Ji Beihong , Cai Lianjin , Wang Junmei
Published: January 2022

An allosteric inhibitor, shown as sticks in the bottom-left corner, could interfere with Spike and hACE2 binding.
A newly designed compact CEY-XAFS cell in the soft X-ray region and its application to surface XAFS measurements under ambient-pressure conditions without photoinduced side effects
Authors: Shimizu Hiroshi , Toyoshima Ryo , Isegawa Kazuhisa , Mase Kazuhiko , Nakamura Junji , Kondoh Hiroshi
Published: January 2022

Soft X-ray CEY XAFS measurements under ambient-pressure conditions induce autoreduction of metal oxides, which is eliminated by optimizing bias voltage.
Temperature-dependent excitonic emission characteristics of lead-free inorganic double perovskites and their third-order optical nonlinearities
Authors: Singh Avanendra , Dey Pritam , Kumari Anupa , Sikdar Mrinal Kanti , Sahoo Pratap K. , Das Ritwick , Maiti Tanmoy
Published: January 2022

We report temperature-dependent photoluminescence (PL) in the temperature range between 77 K and 300 K, and room temperature nonlinear optical (NLO) properties of solution processed lead-free Cs2NaBiI6 (CNBI) and Cs2KBiI6 (CKBI) perovskite films.
Monolayer gadolinium halides, GdX2 (X = F, Cl, Br): intrinsic ferrovalley materials with spontaneous spin and valley polarizations
Authors: Sheng Kang , Yuan Hong-Kuan , Wang Zhi-Yong
Published: January 2022

Monolayers GdX2 (X = F, Cl, and Br) are predicted to be a class of intriguing 2D intrinsic ferrovalley semiconductors with potential applications in nanoscale spintronics and valleytronics.
Corroles at work: a small macrocycle for great applications
Authors: Di Natale Corrado , Gros Claude P. , Paolesse Roberto
Published: January 2022

The review summarizes the exploitations of corrole derivatives in many different fields, where the peculiar properties of these contracted macrocycles lead to the development of promising applications.
A physicochemical introspection of porous organic polymer photocatalysts for wastewater treatment
Authors: Chakraborty Jeet , Nath Ipsita , Verpoort Francis
Published: January 2022

A detailed physicochemical explanation for experimental observations is provided for POPs as powerful photocatalysts for organic transformations and wastewater decontamination.
New insights into the influence mechanism of H2O and SO2 on Pt–W/Ti catalysts for CO oxidation
Authors: Xu Tieyao , Liu Xiaolong , Zhu Tingyu , Feng Chenglin , Hu Yutao , Tian Mengkui
Published: January 2022

H2O promotes the catalytic oxidation of CO through two paths over 0.1Pt–5W/Ti-A, and HCOO* and carbonate species are the intermediate products. In addition, SO2 can significantly suppress the reaction that H2O directly participates in.
Idiosyncatic recognition of Zn2+ and CN− using pyrazolyl-hydroxy-coumarin scaffold and live cell imaging: depiction of luminescent Zn(ii)-metallocryptand
Authors: Paul Sukanya , Maity Suvendu , Halder Satyajit , Dutta Basudeb , Jana Srikanta , Jana Kuladip , Sinha Chittaranjan
Published: January 2022

Pyrazolyl coumarin scaffold has been used for the selective detection of Zn2+ and CN− and has been successfully applied for intracellular imaging of Zn2+ and CN− in MDA-MB 231 cells. The probe isolates a unique emissive hexanuclear Zn-metallocryptand.
Plasma-induced large-area N,Pt-doping and phase engineering of MoS2 nanosheets for alkaline hydrogen evolution
Authors: Sun Yan , Zang Yipeng , Tian Wenzhi , Yu Xujiang , Qi Jizhen , Chen Liwei , Liu Xi , Qiu Huibin
Published: January 2022

N2-plasma bombardment allows the large-area fabrication of high 1T phase N,Pt-doped MoS2 nanosheets with prominent alkaline HER activity.
Occurrence and stability of ptesculentoside, caudatoside and ptaquiloside in surface waters
Authors: Kisielius Vaidotas , Drejer Mikkel , Dornhoff Jimmy Kjellerup , Mrkajic Natasa Skrbic , Lindqvist Dan Nybro , Hansen Hans Christian Bruun , Rasmussen Lars Holm
Published: January 2022

The illudane glycosides ptesculentoside, caudatoside and ptaquiloside from bracken ferns (Pteridium sp.) are found in surface waters, follow the same hydrolysis rate law and express similar stability.
CFD-accelerated bioreactor optimization: reducing the hydrodynamic parameter space
Authors: Yao Yinuo , Fringer Oliver B. , Criddle Craig S.
Published: January 2022

CFD modeling of fluidized bed bioreactors can identify desirable operational regimes and improve design.
The unexpected dominance of secondary over primary nucleation
Authors: Hoffmann Johannes , Flannigan James , Cashmore Andrew , Briuglia Maria L. , Steendam René R. E. , Gerard Charline J. J. , Haw Mark D. , Sefcik Jan , ter Horst Joop H.
Published: January 2022

Secondary nucleation is the dominant nucleation mechanism, even under conditions considered to lead to primary nucleation. The highly productive antisolvent crystallization is therefore a viable crystallization-enhanced deracemization technique to control product chirality.
Cadmium and molybdenum co-induce pyroptosis and apoptosis via the PTEN/PI3K/AKT axis in the livers of Shaoxing ducks (Anas platyrhynchos)
Authors: Cao Panpan , Nie Gaohui , Luo Junrong , Hu Ruiming , Li Guyue , Hu Guoliang , Zhang Caiying
Published: January 2022

Cadmium (Cd) and excessive molybdenum (Mo) have adverse impacts on animals.
Beneficial effects of blueberry supplementation on the components of metabolic syndrome: a systematic review and meta-analysis
Authors: Azari Hushyar , Morovati Ashti , Pourghassem Gargari Bahram , Sarbakhsh Parvin
Published: January 2022

Metabolic syndrome (MetS) is a combination of interconnected disorders that puts a heavy burden on society.
Eco-friendly and techno-economic conversion of CO2into calcium formate, a valuable resource
Authors: Yoon Hayoung , Yoon Taeksang , Yoon Ha-Jun , Lee Chul-Jin , Yoon Sungho
Published: January 2022

A continuous CO2conversion system and heterogeneous hydrogenation catalyst enable efficient and selective production of Ca(HCO2)2from waste sources including CaO. The proposed process is an industrially viable and eco-friendly.
Traffic light type paper-based analytical device for intuitive and semi-quantitative naked-eye signal readout
Authors: Ohta Sera , Hiraoka Ryuya , Hiruta Yuki , Citterio Daniel
Published: January 2022

By simply applying a sample, the traffic light type μPAD enables highly intuitive equipment-free naked-eye readout with no need for calibration, subjective interpretation or calculation.
Low-intermediate-temperature, high-pressure thermoelastic and crystallographic properties of thermoelectric clausthalite (PbSe-I)
Authors: Knight Kevin S. , Gibbs Alexandra S. , Bull Craig L. , Powell Anthony V. , Funnell Nicholas P. , Ridley Christopher J.
Published: January 2022

PbSe shows great promise as a thermoelectric material. Crystallographic techniques have been used to determine thermoelastic properties.
Systems-level analysis of transcriptome reorganization during liver regeneration
Authors: Porukala Manisri , Vinod P. K.
Published: January 2022

Transcriptomic data analysis and modeling of liver regeneration after PHx reveal the coordination of different biological processes and show the emergence of multistability due to the mutual antagonism between liver function and proliferation.
Interlink among catalyst loading, transport and performance of proton exchange membrane fuel cells: a pore-scale study
Authors: Li Xing , Hou Yuze , Wu Chengru , Du Qing , Jiao Kui
Published: January 2022

For the first time, a pore-scale model is developed to simulate the reactive transport of oxygen, protons, and electrons in the catalyst layer of PEM fuel cells.
Cisplatin encapsulated nanoparticles from polymer blends for anti-cancer drug delivery
Authors: Joshy K. S. , Augustine Robin , Hasan Anwarul , Ali Zahid Alap , Alex Susan M. , Dalvi Yogesh B. , Mraiche Fatima , Thomas Sabu , Kalarikkal Nandakumar , Chi Hong
Published: January 2022

Synthesis of cubic nanostructure for cisplatin encapsulation.
Morphology-oxygen evolution activity relationship of iridium(iv) oxide nanomaterials
Authors: Mohan Swati , Gupta Santosh K. , Mao Yuanbing
Published: January 2022

This work demonstrated shape tuning of IrO2 nanoparticles to nanocube and nanorods in molten salt and demonstrated the exemplary performance of IrO2 nanorods as an electrocatalyst for oxygen evolution reaction even surpassing commercial IrO2.
Mixed phases of GaOOH/β-Ga2O3 and α-Ga2O3/β-Ga2O3 prepared by high energy ball milling as active photocatalysts for CO2 reduction with water
Authors: Aoki Tomomi , Yamamoto Muneaki , Tanabe Tetsuo , Yoshida Tomoko
Published: January 2022

The H2 production rates increased with SSA, irrespective of the phases, while the CO production rates increased with the abundance of α-Ga2O3.
Effect of calcination temperature on the morphology and catalytic properties of ZnO nanostructures fabricated from a chiral precursor for photodegradation of both cationic and anionic dyes
Authors: Gandhi Shradha , Kaur Rupinder , Sharma Vandana , Mandal Sanjay K.
Published: January 2022

A chiral Zn MOF is fabricated into ZnO microflowers, polyhedrons and nanorods at three different temperatures and these are utilized for the photodegradation of methylene blue and Congo red.
Carbohydrate microarrays fabricated on poly(2-methylacrylic acid)-based substrates for analysis of carbohydrate–protein interactions
Authors: Liu Chanjuan , Yang Luyao , Niu Qingfeng , Yu Guangli , Li Guoyun
Published: January 2022

Carbohydrate microarrays were fabricated on poly(2-methylacrylic acid) (pMAA)-based substrates. They were used for investigating the specific interactions of polysaccharides and SARS-CoV-2 spike protein.
Facile fabrication of electrospun g-C3N4/Bi12O17Cl2/poly(acrylonitrile-co-maleic acid) heterojunction nanofibers for boosting visible-light catalytic ofloxacin degradation
Authors: Huang Zhujun , Zhu Dongying , Wang Haiyan , Luo Jinhua , Zhao Chenxi , Du Fuyou
Published: January 2022

Electrospun g-C3N4/Bi12O17Cl2/poly(acrylonitrile-co-maleic acid) nanofibers were fabricated and applied for highly efficient removal of ofloxacin.
Demonstration of temperature-sensitive paints with rigorously controlled thickness applied to variously shaped metal substrates with a highly stable connection based on a demulsification-induced fast solidification strategy
Authors: Wang Dan , Wang Yaokai , He Caicai , Li Jiangyan , Omoniyi Ahmed Olalekan , Lu Siyu , Li Xiao , Zhang Jianfu , Sun Jing , Su Zhongmin
Published: January 2022

Temperature-sensitive paints with rigorously controlled thickness are in situ fabricated on metal surfaces based on the demulsification-induced fast solidification method.
One-pot self-assembly synthesis of H3+xPMo12−xVxO40@[Cu6O(TZI)3(H2O)9(NO3)n]·(H2O)15 for enhanced proton conduction materials
Authors: Xin Yuxiang , Zhou Yijia , Dong Longzhang , Wei Pengpeng , Zou Xiaoyan , Zhang Fengming , Li Guangming
Published: January 2022

One-pot self-assembly encapsulation of PMoVx in rht-MOF-1 affords enhanced the proton conduction material PMoVx@rht-MOF-1.
Emerging interstitial/substitutional modification of Pd-based nanomaterials with nonmetallic elements for electrocatalytic applications
Authors: Zhang Chenghui , Liu Wendong , Chen Chuanxia , Ni Pengjuan , Wang Bo , Jiang Yuanyuan , Lu Yizhong
Published: January 2022

Recent progress in interstitial/substitutional modification of Pd-based nanomaterials with nonmetallic elements considering synthesis and electrocatalytic applications is summarized.
Integrated osteochondral differentiation of mesenchymal stem cells on biomimetic nanofibrous mats with cell adhesion-generated piezopotential gradients
Authors: Liu Qingjie , Xie Shuang , Fan Duan , Xie Tianpeng , Xue Guilan , Gou Xue , Li Xiaohong
Published: January 2022

Biomimetic gradient piezoelectric nanofibrous mats fabricated through an easy-to-use method induce selective osteogenic and chondrogenic differentiation by cell self-stimulation.
In situsilver nanoparticle coating of virions for quantification at single virus level
Authors: Bognár Zsófia , de Jonge Marien I. , Gyurcsányi Róbert E.
Published: January 2022

In situsilver encapsulation of virus particles offers sensitive and simple means for their detection at single particle level by nano-impact electrochemistry.
Exploring the physical origin of the electrocatalytic performance of an amorphous alloy catalyst via machine learning accelerated DFT study
Authors: Gao Siyan , Zhen Huijie , Wen Bo , Ma Jiang , Zhang Xi
Published: January 2022

Our Smooth Overlap of Atomic Positions-Machine Learning (SOAP-ML) model not only accelerates the DFT study but also makes a good prediction (MSE = 0.018) of the local atomic environment of a catalyst.
Particle-click-particle: colloidal clusters from click seeded emulsion polymerization
Authors: Tian Lei , Liu Yanxing , Wang Dai , Tan Jiji , Xie Yankun , Li Bei , Zhang Qiuyu , Zhu Caizhen , Xu Jian
Published: January 2022

The self-organization of building blocks in colloidal clusters and their architecture adjustment are crucial for the synthesis and design of colloids.
Radical homopolymerization of vinyl ethers activated by Li+-π complexation in the presence of CH3OLi and LiI
Authors: Duan Junjin , Gong Yi , Chen Dong , Ma Yuhong , Song Changtong , Yang Wantai
Published: January 2022

The radical polymerization activity of both hydroxyl and alkyl vinyl ether monomers is significantly activated by Li+-π complexation with CH3OLi or LiI.
A visible light-mediated three-component strategy based on the ring-opening of cyclic ethers with aryldiazoacetates and nucleophiles
Authors: Stivanin Mateus L. , Gallo Rafael D. C. , Spadeto João Paulo M. , Cormanich Rodrigo A. , Jurberg Igor D.
Published: January 2022

A visible light-mediated strategy insensitive to air or moisture allows a 3-component reaction between aryldiazoacetates, cyclic ethers and various nucleophiles to afford formal O–H inserted products of more complex alcohols.
Concomitant functionalization of two different ketones by merging Brønsted acid catalysis and radical relay coupling
Authors: Wang Leilei , Lv Leiyang , Li Zhiping
Published: January 2022

A novel protocol for the concomitant functionalization of two different ketones integrated with unactivated olefins and tert-butyl hydroperoxide by merging Brønsted acid catalysis and radical relay coupling was reported.
Kinetics study of dyeing bicomponent polyester textiles (PET/PTT) using environmentally friendly carriers
Authors: Souissi Marwa , Khiari Ramzi , Abdelwaheb Mohamed , Zaag Mounir , Meksi Nizar , Dhaouadi Hatem
Published: January 2022

The biobased carriers o-vanillin, p-vanillin, and coumarin, can be used to dye poly(ethylene terephthalate)/poly(trimethylene terephthalate) bicomponent filaments at low temperature without affecting their excellent elasticity and elastic recovery.
A highly accurate flexible sensor system for human blood pressure and heart rate monitoring based on graphene/sponge
Authors: Zhang Fan , Yang Kun , Pei Zhen , Wu Yuguang , Sang Shengbo , Zhang Qiang , Jiao Huameng
Published: January 2022

We fabricated a flexible sensing system, including the preparation of sensors and construction of the signal processing computing platform, which enabled human health monitoring by collecting pulse signals.
Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers
Authors: Malone Fionn D. , Parrish Robert M. , Welden Alicia R. , Fox Thomas , Degroote Matthias , Kyoseva Elica , Moll Nikolaj , Santagati Raffaele , Streif Michael
Published: January 2022

NISQ-era quantum and GPU-accelerated classical computers.