bluuebunny/crossref_metadata_2025_split huggingface dataset:
Defect Control for 12.5% Efficiency Cu2ZnSnSe4 Kesterite Thin‐Film Solar Cells by Engineering of Local Chemical Environment
Authors: Li Jianjun , Huang Yanchan , Huang Jialiang , Liang Guangxing , Zhang Yunxiang , Rey Germain , Guo Fei , Su Zhenghua , Zhu Hongbing , Cai Lele , Sun Kaiwen , Sun Yun , Liu Fangyang , Chen Shiyou , Hao Xiaojing , Mai Yaohua , Green Martin A. 
Published: November 2020

AbstractKesterite‐based Cu2ZnSn(S,Se)4 semiconductors are emerging as promising materials for low‐cost, environment‐benign, and high‐efficiency thin‐film photovoltaics. However, the current state‐of‐the‐art Cu2ZnSn(S,Se)4 devices suffer from cation‐disordering defects and defect clusters, which generally result in severe potential fluctuation, low minority carrier lifetime, and ultimately unsatisfactory performance. Herein, critical growth conditions are reported for obtaining high‐quality Cu2ZnSnSe4 absorber layers with the formation of detrimental intrinsic defects largely suppressed. By controlling the oxidation states of cations and modifying the local chemical composition, the local chemical environment is essentially modified during the synthesis of kesterite phase, thereby effectively suppressing detrimental intrinsic defects and activating desirable shallow acceptor Cu vacancies. Consequently, a confirmed 12.5% efficiency is demonstrated with a high VOC of 491 mV, which is the new record efficiency of pure‐selenide Cu2ZnSnSe4 cells with lowest VOC deficit in the kesterite family by Eg/q‐Voc. These encouraging results demonstrate an essential route to overcome the long‐standing challenge of defect control in kesterite semiconductors, which may also be generally applicable to other multinary compound semiconductors.
Grain Dependent Growth of Bright Quantum Emitters in Hexagonal Boron Nitride
Authors: Mendelson Noah , Morales‐Inostroza Luis , Li Chi , Ritika Ritika , Nguyen Minh Anh Phan , Loyola‐Echeverria Jacqueline , Kim Sejeong , Götzinger Stephan , Toth Milos , Aharonovich Igor 
Published: November 2020

AbstractPoint defects in hexagonal boron nitride have emerged as a promising quantum light source due to their bright and photostable room temperature emission. In this work, the incorporation of quantum emitters during chemical vapor deposition growth on a nickel substrate is studied. Combining a range of characterization techniques, it is demonstrated that the incorporation of quantum emitters is limited to (001) oriented nickel grains. Such emitters display improved emission properties in terms of brightness and stability. These emitters are further utilized and integrated with a compact optical antenna enhancing light collection from the sources. The hybrid device yields average saturation count rates of ≈2.9 × 106 cps and an average photon purity of g(2)(0) ≈ 0.1. The results advance the understanding of single photon emitter incorporation during chemical vapor deposition growth and demonstrate a key step towards compact devices for achieving maximum collection efficiency.
Genomic and Phenotypic Divergence in Wild Barley Driven by Microgeographic Adaptation
Authors: Bian Jianxin , Cui Licao , Wang Xiaoyu , Yang Guang , Huo Fulin , Ling Hubin , Chen Liqin , She Kuijun , Du Xianghong , Levi Boaz , Levi Adi Jonas , Yan Zhaogui , Nie Xiaojun , Weining Song 
Published: November 2020

AbstractMicrogeographic adaptation is a fundamental driving force of evolution, but the underlying causes remain undetermined. Here, the phenotypic, genomic and transcriptomic variations of two wild barley populations collected from sharply divergent and adjacent micro‐geographic sites to identify candidate genes associated with edaphic local adaptation are investigated. Common garden and reciprocal transplant studies show that large phenotypic differentiation and local adaptation to soils occur between these populations. Genetic, phylogenetic and admixture analyses based on population resequencing show that significant genetic divergences occur between basalt and chalk populations. These divergences are consistent with the phenotypic variations observed in the field. Genome sweep analyses reveal 162.7 Mb of selected regions driven by edaphic local adaptation, in which 445 genes identified, including genes associated with root architecture, metal transport/detoxification, and ABA signaling. When the phenotypic, genomic and transcriptomic data are combined, HvMOR, encoding an LBD transcription factor, is determined to be the vital candidate for regulating the root architecture to adapt to edaphic conditions at the microgeographic scale. This study provides new insights into the genetic basis of edaphic adaptation and demonstrates that edaphic factors may contribute to the evolution and speciation of barley.
C2N: A Class of Covalent Frameworks with Unique Properties
Authors: Tian Zhihong , López‐Salas Nieves , Liu Chuntai , Liu Tianxi , Antonietti Markus 
Published: November 2020

AbstractC2N is a unique member of the CnNm family (carbon nitrides), i.e., having a covalent structure that is ideally composed of carbon and nitrogen with only 33 mol% of nitrogen. C2N, with a stable composition, can easily be prepared using a number of precursors. Moreover, it is currently gaining extensive interest owing to its high polarity and good thermal and chemical stability, complementing carbon as well as classical carbon nitride (C3N4) in various applications, such as catalysis, environmental science, energy storage, and biotechnology. In this review, a comprehensive overview on C2N is provided; starting with its preparation methods, followed by a fundamental understanding of structure–property relationships, and finally introducing its application in gas sorption and separation technologies, as supercapacitor and battery electrodes, and in catalytic and biological processes. The review with an outlook on current research questions and future possibilities and extensions based on these material concepts is ended.
Simulation of dryland maize growth and evapotranspiration using DSSAT‐CERES‐Maize model
Authors: Menefee Dorothy , Rajan Nithya , Cui Song , Bagavathiannan Muthukumar , Schnell Ronnie , West Jason 
Published: November 2020

AbstractEvapotranspiration (ET) is a crucial component of plant water use and ecosystem energy balance. This study aims to simulate maize (Zea maysL.) ET using a crop modeling system and compare that to ET measured using an eddy‐covariance (EC) system. An EC system was used to collect growing season ET data from a rainfed maize field in 2017, 2018, and 2019. Supporting soil and plant growth data were also collected. The Decision Support System for Agrotechnology Transfer (DSSAT)‐Crop Environment Resource Synthesis (CERES)‐Maize model was used in this study. Results from DSSAT's ET simulation methods, FAO‐56 and Priestley–Taylor, were compared to measured ET. Results indicated a low coefficient of determination (R2) between simulated and measured ET, due to overestimation of simulated ET in all 3 yr. The average percent root mean square error for the daily ET simulation across all 3 yr was 34.6% for the Priestley–Taylor method and 30.4% for the FAO‐56 method. For the FAO‐56 simulation, the average seasonal overestimation compared to measured ET was 59 mm and the averageR2was .59. For the Priestley–Taylor method, the average seasonal overestimation was 72 mm and the averageR2was .57. Possible sources of error contributing to this overestimation include DSSAT's potential ET estimations, crop coefficient estimation, and the simulation of soil water balance in vertisols with high swell‐shrink clay minerals. The mixed simulation results, particularly compared to those seen in studies of irrigated crops, indicate a greater need to improve ET estimation capabilities in rainfed systems.
Rapid and Selective Chemical Editing of Ribosomally Synthesized and Post‐Translationally Modified Peptides (RiPPs) via CuII‐Catalyzed β‐Borylation of Dehydroamino Acids
Authors: de Vries Reinder H. , Viel Jakob H. , Kuipers Oscar P. , Roelfes Gerard 
Published: November 2020

AbstractWe report the fast and selective chemical editing of ribosomally synthesized and post‐translationally modified peptides (RiPPs) by β‐borylation of dehydroalanine (Dha) residues. The thiopeptide thiostrepton was modified efficiently using CuII‐catalysis under mild conditions and 1D/2D NMR of the purified product showed site‐selective borylation of the terminal Dha residues. Using similar conditions, the thiopeptide nosiheptide, lanthipeptide nisin Z, and protein SUMO_G98Dha were also modified efficiently. Borylated thiostrepton showed an up to 84‐fold increase in water solubility, and minimum inhibitory concentration (MIC) assays showed that antimicrobial activity was maintained in thiostrepton and nosiheptide. The introduced boronic‐acid functionalities were shown to be valuable handles for chemical mutagenesis and in a reversible click reaction with triols for the pH‐controlled labeling of RiPPs.
Controllable Distribution of Oxygen Vacancies in Grain Boundaries of p‐Si/TiO2 Heterojunction Photocathodes for Solar Water Splitting
Authors: Li Huimin , Wang Tuo , Liu Shanshan , Luo Zhibin , Li Lulu , Wang Huaiyuan , Zhao Zhi‐Jian , Gong Jinlong 
Published: November 2020

AbstractSilicon is a promising photocathode material in photoelectrochemical water splitting for hydrogen production, but it is primarily limited by photocorrosion in aqueous electrolytes. As an extensively used protective material, crystalline TiO2 could protect Si photoelectrode against corrosion. However, a large number of grain boundaries (GBs) in polycrystalline TiO2 would induce excessive recombination centers, impeding the carrier transport. This paper describes the introduction of oxygen vacancies (Ovac) with controllable spatial distribution for GBs to promote carrier transport. Two kinds of Ovac distribution, Ovac along GBs and Ovac inside grains, are compared, where the latter one is demonstrated to facilitate carrier transport owing to the formation of tunneling paths across GBs. Consequently, a simple p‐Si/TiO2/Pt heterojunction photocathode with controllable Ovac distribution in TiO2 shows a +400 mV onset potential shift and yields an applied bias photon‐to‐current efficiency of 5.9 %, which is the best efficiency reported among silicon photocathodes except for silicon homojunction.
Sweat, Sit, Sleep: A Compositional Analysis of 24‐hr Movement Behaviors and Body Mass Index among Children with Autism Spectrum Disorder
Authors: Healy Sean , Brewer Benjamin , Garcia Jeanette , Daly Julie , Patterson Freda 
Published: November 2020

This study (a) examined the daily composition of 24‐hr movement behaviors in children with ASD using objective measures, and (b) applied compositional analysis to examine the associations of the time spent in moderate‐vigorous physical activity (MVPA), light physical activity (LPA), sedentary behavior (SB), and sleep duration (SD) with body mass index (BMI), relative to the time spent in the other movement behaviors in a sample of children (aged 7–19 years) with ASD. Time spent in MVPA, LPA, SB, and SD were measured using accelerometers over a 7‐day period. BMI was calculated from measured height and weight. Participants (n = 46) spent 40% of time in LPA (M = 9.6 hr), 30.6% (M = 7.34 hr) in SB, 24.9% (M = 5.98 hr) asleep, and 4.5% (M = 64.8 min) in MVPA. Reallocating 30 min from LPA to SD decreased BMI by 0.471 kg/m2 (P = 0.003). Reallocating 30 min from MVPA to SD decreased BMI by 0.658 kg/m2 (P = 0.051). Reallocation of 60 min in equal proportions from SB, MVPA, and SD to LPA increased BMI by 0.418 kg/m2 (P = 0.021), and reallocation of 60 min in equal proportions from LPA, MVPA, and SD to SB increased BMI by 0.295 kg/m2 (P = 0.052). Finally, reallocation of 60 min in equal proportions from SB, LPA, and MVPA to SD decreased BMI by −0.845 kg/m2 (P = 0.001).Lay SummaryData was collected on time spent in light physical activity (LPA), moderate‐vigorous physical activity (MVPA), sedentary behavior (SB), and sleep in 46 children with autism. The sample had insufficient sleep (a mean of 6 hr/night). We showed that replacing 30 min of LPA or MVPA with sleep decreased BMI. Also, moving 60 min to LPA or SB from the remaining movement behaviors (i.e., 20 min from each) increased BMI, and moving 60 min to sleep from the remaining behaviors decreased BMI.
Biological Activities of Two Essential Oils from Pogostemon cablin and Eupatorium fortunei and Their Major Components against Fungi Isolated from Panax notoginseng
Authors: Li Qing‐Qing , Huo Ying‐Ying , Chen Chuan‐Jiao , Zeng Zi‐Ying , Xu Fu‐Rong , Cheng Yong‐Xian , Dong Xian 
Published: November 2020

AbstractPanax notoginseng (Burkill) F.H.Chen (Araliaceae), of which the dry root and rhizome are precious traditional Chinese medicine, suffers severely from diseases during planting. Essential oils (EOs) with antimicrobial activity are a possibility for the development of green pesticides. We extracted EOs from Pogostemon cablin (Blanco) Benth. and Eupatorium fortunei Turcz., respectively and tested their inhibitory rates on fungi isolated from diseased P. notoginseng by the Oxford cup method. The compounds of the EO were identified by GC/MS and the minimum inhibitory concentrations (MICs) of the EOs and their main components were evaluated by the 96‐well plate method. We also mixed P. cablin EO, E. fortunei EO and hymexazol in pairs to explore whether their combinations produce stronger antifungal effects than individual components. Finally, we evaluated the effects of the EOs against Fusarium oxysporum in vivo. P. cablin EO and E. fortunei EO exhibited different antifungal activities against fungi, with the inhibitory rates of 21.02 %–100 % and 54.84 %–100 % and MICs of 0.07–0.88 mg/mL and 0.20–1.17 mg/mL, respectively. Pogostone (24.96 %) and thymol (15.64 %) were the major compounds of P. cablin EO and E. fortunei EO, respectively, and they exhibited stronger antifungal activities than EOs, with MICs of 0.008–0.078 mg/mL and 0.12–0.31 mg/mL, respectively. Moreover, hymexazol was mixed with E. fortunei EO, and the inhibitory effect against Cylindrocarpon destructans was enhanced with a synergistic effect. The disease incidence and disease index of EO treatments decreased significantly in vivo. Based on our study, P. cablin EO and E. fortunei EO have great potential to be developed into green fungicides for use in agriculture to control diseases of P. notoginseng.
Professionalising release management for mentally disordered perpetrators: Benefits in terms of recidivism rates—Results from a study within the Austrian prison system
Authors: Stempkowski Monika 
Published: November 2020

AbstractBackgroundIn Austria, mentally ill perpetrators not guilty for reasons of insanity are committed into a custodial measure to receive treatment. The rate of these detainees returning after their conditional release because of reoffending or revocation decreased significantly over a period of 15 years.AimsThis study aims at examining this system and the adjustments made over a period of 10 years, in order to identify changes responsible for the observable decline of the recidivism rate.MethodTherefore, a quantitative study of 807 prison and court files was conducted, extracting information concerning former detainees either released in 2001 & 2002 (n = 67) or 2011 & 2012 (n = 134) and subsequently comparing the groups. Additionally, expert interviews were conducted.ResultsAs one major change, the data revealed improvements regarding the preparation and management of the time on parole. The possibility for detainees to test their readiness for life outside the confinement through temporary interruptions of custody was enhanced, as were post‐release housing opportunities in care facilities. Additionally, the courts issued more directives concerning measures such as medication or abstinence from alcohol.ConclusionConcerning mentally ill offenders, this study highlights the importance of a comprehensive preparation and management of the conditional release, providing support and treatment as well as a certain level of control.
‘I'm always walking on eggshells, and there's no chance of me ever being free’: The mental health implications of Imprisonment for Public Protection in the community and post‐recall
Authors: Harris Mia , Edgar Kimmett , Webster Russell 
Published: November 2020

AbstractBackgroundDespite its abolition in 2012, the indeterminate sentence of Imprisonment for Public Protection (IPP) still casts a long shadow over the justice system. Recall is a growing problem: In June 2020, there were 1,359 recalled IPP prisoners. Research documents the negative mental health implications of initial imprisonment under an IPP sentence; however, little is known about experiences on licence, or post‐recall.AimsTo explain how recalled IPP prisoners perceive being on licence, and in prison post‐recall, to affect their mental wellbeing.MethodsWe draw on 31 interviews with recalled IPP prisoners, conducted for a wider project exploring the high rates of IPP recall.ResultsThree themes emerged: a perpetual state of anxiety about recall and spending additional years behind bars; self‐imposed social isolation, both in the community and in prison; and a profound sense of hopelessness. People often feel trapped in an unjust and inevitable cycle of imprisonment, with little faith in a positive future.ConclusionsThe government must make structural changes to stop the revolving door of IPP recall. In the short term, confidential mental health support should be available to people serving IPPs in prison and the community.
Women parolees’ mental health in the context of reintegration
Authors: Ricciardelli Rosemary , McKendy Laura 
Published: November 2020

AbstractBackgroundContributing to the literature on reintegration and community supervision, we consider the mental health experiences of women parolees and the implications for case management.AimsWe consider the different ways mental health considerations are responded to by parole officers and case management staff, identifying areas of tension (e.g., when psychological services are fused with supervision) but also areas of opportunity (e.g., when case management staff forge therapeutic relationships with parolees).MethodsUsing a grounded approach we explore women's parole experiences and case management practices through a qualitative analysis of parole and casework documents. Our iterative process of document analysis included content and thematic analysis.ResultsMental health is responded to both as a therapeutic need and criminogenic risk. Therapeutic responses entail both formal and informal supportive interventions that often appear welcomed by and beneficial to parolees. Risk‐based responses fuse mental health considerations into supervisory frameworks, evidenced by the prominence of mental health‐related parole conditions and the role of psychologists as assessors of risk.Conclusions/Implications for Clinical PracticeThe tension between treatment and supervision can undermine conditions favourable to responsive case management and the working alliance.
Electrochemically Assisted Deposition of Nanoporous Silica Membranes on Gold Electrodes: Effect of 3‐Mercaptopropyl(trimethoxysilane) “Molecular Glue” on Film Formation, Permeability and Metal Underpotential Deposition
Authors: Ullah Wahid , Herzog Grégoire , Vilà Neus , Brites Helú Mariela , Walcarius Alain 
Published: November 2020

AbstractGold electrodes have been covered with vertically aligned mesoporous silica thin films by electro‐assisted self‐assembly. To ensure uniform surface coverage and good adhesion of the membrane to the gold surface, it was necessary to use a (3‐mercaptopropyl)trimethoxysilane (MPTMS) reagent to act as a “molecular glue” thanks to its thiol functionality, which is able to bind to the gold substrate and to its alkoxysilane moieties enabling condensation with the silica material. The MPTMS layer had, however, a significant effect on film permeability to redox species [Ru(NH3)63+ and ferrocenedimethanol (Fc(MeOH)2)]. MPTMS adsorption should be long enough to ensure proper adhesion of the film but not too long so as to avoid surface blocking or film defects; an optimal time window of 60–600 s soaking in 0.1 mM MPTMS in ethanol was evidenced. In addition, Cu underpotential deposition (UPD) experiments revealed that the silica membrane significantly affected the UPD process, suggesting some barrier effect of the porous membrane, but the interface Au/MPTMS/silica is not sharp and allowed metal UPD between the gold substrate and the silica thin film.
Unravelling Structural Mysteries of Simple Organozinc Alkoxides
Authors: Mąkolski Łukasz , Szejko Vadim , Zelga Karolina , Tulewicz Adam , Bernatowicz Piotr , Justyniak Iwona , Lewiński Janusz 
Published: November 2020

AbstractSimple RZnOR’ alkoxides are among the first known organozinc compounds, and widespread interest in their multifaced chemistry has been driven by their fundamental significance and potential applications including various catalytic reactions. Nevertheless, their chemistry in solution and in the solid state remains both relatively poorly understood and a subject of constant debate. Herein, the synthesis and structural characterization of long‐sought structural forms, a roof‐like trimer [(tBuZn)3(μ‐OC(H)Ph2)2(μ3‐OC(H)Ph2)] and a ladder‐type tetramer [(PhZn)4(μ‐OC(H)Ph2)2(μ3‐OC(H)Ph2)2], incorporating diphenylmethanolate as a model alkoxide ligand, are reported. Both novel aggregates are robust in the solid state and resistant towards mechanical force. By using 1H NMR and diffusion‐order spectroscopy, it is demonstrated that new RZnOR’ alkoxides are kinetically labile in solution and readily undergo ligand scrambling, such as in the case of Schlenk equilibrium. The elucidated key structural issues, which have remained undiscovered for decades, significantly advance the chemistry of RZnOR’ alkoxides and should support the rational design of zinc alkoxide‐based applications.
Intramolecular Halo Stabilization of Silyl Cations—Silylated Halonium‐ and Bis‐Halo‐Substituted Siliconium Borates
Authors: Merk Anastasia , Bührmann Lukas , Kordts Natalie , Görtemaker Katharina , Schmidtmann Marc , Müller Thomas 
Published: November 2020

AbstractThe stabilizing neighboring effect of halo substituents on silyl cations was tested for a series of peri‐halo substituted acenaphthyl‐based silyl cations 3. The chloro‐ (3 b), bromo‐ (3 c), and iodo‐ (3 d) stabilized cations were synthesized by the Corey protocol. Structural and NMR spectroscopic investigations for cations 3 b–d supported by the results of density functional calculations, which indicate their halonium ion nature. According to the fluorobenzonitrile (FBN) method, the silyl Lewis acidity decreases along the series of halonium ions 3, the fluoronium ion 3 a being a very strong and the iodonium ion 3 d a moderate Lewis acid. Halonium ions 3 b and 3 c react with starting silanes in a substituent redistribution reaction and form siliconium ions 4 b and 4 c. The structure of siliconium borate 4 c2[B12Br12] reveals the trigonal bipyramidal coordination environment of the silicon atom with the two bromo substituents in the apical positions.