bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of Reactive Black 5 azo dye on soil processes related to C and N cycling
Authors: Rehman Khadeeja , Shahzad Tanvir , Sahar Amna , Hussain Sabir , Mahmood Faisal , Siddique Muhammad H. , Siddique Muhammad A. , Rashid Muhammad I. 
Published: May 2018

Azo dyes are one of the largest classes of synthetic dyes being used in textile industries. It has been reported that 15–50% of these dyes find their way into wastewater that is often used for irrigation purpose in developing countries. The effect of azo dyes contamination on soil nitrogen (N) has been studied previously. However, how does the azo dye contamination affect soil carbon (C) cycling is unknown. Therefore, we assessed the effect of azo dye contamination (Reactive Black 5, 30 mg kg−1dry soil), bacteria that decolorize this dye and dye + bacteria in the presence or absence of maize leaf litter on soil respiration, soil inorganic N and microbial biomass. We found that dye contamination did not induce any change in soil respiration, soil microbial biomass or soil inorganic N availability (P > 0.05). Litter evidently increased soil respiration. Our study concludes that the Reactive Black 5 azo dye (applied in low amount, i.e., 30 mg kg−1dry soil) contamination did not modify organic matter decomposition, N mineralization and microbial biomass in a silty loam soil.
Optimization of a secondary VOI protocol for lung imaging in a clinical CT scanner
Authors: Larsen Thomas C. , Gopalakrishnan Vissagan , Yao Jianhua , Nguyen Catherine P. , Chen Marcus Y. , Moss Joel , Wen Han 
Published: May 2018

AbstractWe present a solution to meet an unmet clinical need of an in‐situ “close look” at a pulmonary nodule or at the margins of a pulmonary cyst revealed by a primary (screening) chest CT while the patient is still in the scanner. We first evaluated options available on current whole‐body CT scanners for high resolution screening scans, including ROI reconstruction of the primary scan data and HRCT, but found them to have insufficient SNR in lung tissue or discontinuous slice coverage. Within the capabilities of current clinical CT systems, we opted for the solution of a secondary, volume‐of‐interest (VOI) protocol where the radiation dose is focused into a short‐beam axial scan at the z position of interest, combined with a small‐FOV reconstruction at the xy position of interest. The objective of this work was to design a VOI protocol that is optimized for targeted lung imaging in a clinical whole‐body CT system. Using a chest phantom containing a lung‐mimicking foam insert with a simulated cyst, we identified the appropriate scan mode and optimized both the scan and recon parameters. The VOI protocol yielded 3.2 times the texture amplitude‐to‐noise ratio in the lung‐mimicking foam when compared to the standard chest CT, and 8.4 times the texture difference between the lung mimicking and reference foams. It improved details of the wall of the simulated cyst and better resolution in a line‐pair insert. The Effective Dose of the secondary VOI protocol was 42% on average and up to 100% in the worst‐case scenario of VOI positioning relative to the standard chest CT. The optimized protocol will be used to obtain detailed CT textures of pulmonary lesions, which are biomarkers for the type and stage of lung diseases.
Perovskite Solar Cells with Inorganic Electron‐ and Hole‐Transport Layers Exhibiting Long‐Term (≈500 h) Stability at 85 °C under Continuous 1 Sun Illumination in Ambient Air
Authors: Seo Seongrok , Jeong Seonghwa , Bae Changdeuck , Park Nam‐Gyu , Shin Hyunjung 
Published: May 2018

AbstractDespite the high power conversion efficiency (PCE) of perovskite solar cells (PSCs), poor long‐term stability is one of the main obstacles preventing their commercialization. Several approaches to enhance the stability of PSCs have been proposed. However, an accelerating stability test of PSCs at high temperature under the operating conditions in ambient air remains still to be demonstrated. Herein, interface‐engineered stable PSCs with inorganic charge‐transport layers are shown. The highly conductive Al‐doped ZnO films act as efficient electron‐transporting layers as well as dense passivation layers. This layer prevents underneath perovskite from moisture contact, evaporation of components, and reaction with a metal electrode. Finally, inverted‐type PSCs with inorganic charge‐transport layers exhibit a PCE of 18.45% and retain 86.7% of the initial efficiency for 500 h under continuous 1 Sun illumination at 85 °C in ambient air with electrical biases (at maximum power point tracking).
Automated Buildup of Biomimetic Films in Cell Culture Microplates for High‐Throughput Screening of Cellular Behaviors
Authors: Machillot Paul , Quintal Catarina , Dalonneau Fabien , Hermant Loic , Monnot Pauline , Matthews Kelsey , Fitzpatrick Vincent , Liu Jie , Pignot‐Paintrand Isabelle , Picart Catherine 
Published: May 2018

AbstractAn automatic method is established for layer‐by‐layer (LbL) assembly of biomimetic coatings in cell culture microplates using a commercial liquid‐handling robot. Highly homogeneous thin films are formed at the bottom of each microwell. The LbL film‐coated microplates are compatible with common cellular assays, using microplate readers and automated microscopes. Cellular adhesion is screened on crosslinked and peptide‐functionalized LbL films and stem cell differentiation in response to increasing doses of bone morphogenetic proteins (2, 4, 7, 9). This method paves the way for future applications of LbL films in cell‐based assays for regenerative medicine and high‐throughput drug screening.
Boosting Carrier Mobility of Synthetic Few Layer Graphene on SiO2 by Interlayer Rotation and Decoupling
Authors: Wu Xiangyu , Chuang Yaoteng , Contino Antonino , Sorée Bart , Brems Steven , Tokei Zsolt , Heyns Marc , Huyghebaert Cedric , Asselberghs Inge 
Published: May 2018

AbstractThe role of interlayer rotation on the electrical transport of few layer graphene (FLG) is rarely considered. In this paper, the impact of twisting angle on physical and electrical properties of synthetic single crystal bilayer and few layer graphene deposited on thermal SiO2 substrate is systematically studied. Bernal AB‐stacked graphene layers show low carrier mobility due to strong interlayer coupling and substrate scattering. A dramatic increase in carrier mobility and conductivity is observed when the graphene layers are twisted. A field effect mobility up to 15000 cm2 V−1 s−1 and 460 nm mean free path is measured on a twisted three‐layer graphene at room temperature is among the highest for graphene transferred to SiO2. In average, twisted graphene shows a fivefold improvement compared to AB stacked graphene in terms of mobility and conductivity, regardless of twist angles.
Fundamental Carrier Lifetime Exceeding 1 µs in Cs2AgBiBr6 Double Perovskite
Authors: Hoye Robert L. Z. , Eyre Lissa , Wei Fengxia , Brivio Federico , Sadhanala Aditya , Sun Shijing , Li Weiwei , Zhang Kelvin H. L. , MacManus‐Driscoll Judith L. , Bristowe Paul D. , Friend Richard H. , Cheetham Anthony K. , Deschler Felix 
Published: May 2018

AbstractThere is current interest in finding nontoxic alternatives to lead‐halide perovskites for optoelectronic applications. Silver–bismuth double perovskites have recently gained attention, but evaluating their carrier lifetime and recombination mechanisms from photoluminescence measurements is challenging due to their indirect bandgap. In this work, transient absorption spectroscopy is used to directly track the photocarrier population in Cs2AgBiBr6 by measuring the ground state bleach dynamics. A small initial drop is resolved in the ground state bleach on a picosecond timescale, after which the remaining photocarriers decay monoexponentially with a lifetime of 1.4 µs. The majority of the early‐time decay is attributed to hot‐carrier thermalization from the direct transition to the indirect bandgap, and the 1.4 µs lifetime represents the recombination of most photocarriers. From this lifetime, a steady‐state excess carrier density of 2.2 × 1016 cm−3 under 1 sun is calculated, which is an order of magnitude larger than that for methylammonium lead iodide, suggesting that charge transport and extraction can be efficient in Cs2AgBiBr6 solar cells.
Mass Spectrometry Imaging with Isomeric Resolution Enabled by Ozone‐Induced Dissociation
Authors: Paine Martin R. L. , Poad Berwyck L. J. , Eijkel Gert B. , Marshall David L. , Blanksby Stephen J. , Heeren Ron M. A. , Ellis Shane R. 
Published: May 2018

AbstractMass spectrometry imaging (MSI) enables the spatial distributions of molecules possessing different mass‐to‐charge ratios to be mapped within complex environments revealing regional changes at the molecular level. Even at high mass resolving power, however, these images often reflect the summed distribution of multiple isomeric molecules, each potentially possessing a unique distribution coinciding with distinct biological function(s) and metabolic origin. Herein, this chemical ambiguity is addressed through an innovative combination of ozone‐induced dissociation reactions with MSI, enabling the differential imaging of isomeric lipid molecules directly from biological tissues. For the first time, we demonstrate both double bond‐ and sn‐positional isomeric lipids exhibit distinct spatial locations within tissue. This MSI approach enables researchers to unravel local lipid molecular complexity based on both exact elemental composition and isomeric structure directly from tissues.
Glykoinformatik: Brücken zwischen isolierten Inseln im Datenmeer
Authors: Egorova Ksenia S. , Toukach Philip V. 
Published: May 2018

AbstractGlykoinformatik ist eine sich aktiv entwickelnde wissenschaftliche Disziplin, die Wissenschaftlern den Zugang zu den Daten über natürliche Glykane und zu verschiedenen Datenverarbeitungswerkzeugen ermöglicht. Die Informatisierung der Glykomik hat jedoch noch einen langen Weg vor sich, bevor sie zur Genomik und Proteomik aufschließen wird. In diesem Standpunkt wird die aktuelle in Situation der Glykoinformatik betrachtet und ihre Errungenschaften und Mängel diskutiert, wobei die größten Nachteile hervorgehoben werden: das Fehlen anerkannter Standards, Protokolle, Datenindizes und ‐werkzeuge sowie die informationstechnologische Isoliertheit der bestehenden Projekte. Wir reiterieren mögliche Lösungen der anhaltenden Probleme und beschreiben unsere Vision eines idealen Glykoinformatik‐Projekts.
Ursache der Photolumineszenzverstärkung in Gold‐dotierten Silber‐Nanoclustern: Beiträge relativistischer Effekte und heteronuklearer Gold‐Silber‐Bindungen
Authors: Xie Xiao‐Ying , Xiao Pin , Cao Xiaoyan , Fang Wei‐Hai , Cui Ganglong , Dolg Michael 
Published: May 2018

AbstractDie schwache Photolumineszenz von Silber‐Nanoclustern verhindert ihre breite Anwendung als lumineszenter Nanowerkstoff. In jüngerer Zeit haben Experimente jedoch gezeigt, dass eine Au‐Dotierung die Intensität der Photolumineszenz von Ag29‐Nanoclustern signifikant verstärken kann, wobei die molekularen und physikalischen Ursachen dieses Effekts noch unverstanden sind. Daher haben wir rechnerisch die Geometrien und die Elektronenstrukturen von Ag29 und seinen Au‐dotierten Ag29−xAux (mit x=1–5) Nanoclustern im S0‐ und S1‐Zustand untersucht. Dabei ergab sich, dass (1) relativistische Effekte, die hauptsächlich von den Au‐Atomen herrühren, bei der Verstärkung der Fluoreszenzintensität eine wichtige Rolle spielen, insbesondere für stark dotiertes Ag26Au3, Ag25Au4 und Ag24Au5; (2) heteronukleare Au‐Ag‐Bindungen die Stabilität bei Isomeren dieser Au‐dotierten Nanocluster erhöhen und ihre Fluoreszenzintensität regulieren können. Diese neuen Ergebnisse könnten dabei helfen, dotierte Silber‐Nanocluster mit hervorragenden Lumineszenzeigenschaften zu entwickeln.
Enolkatalyse ermöglicht eine unerwartete α‐Oxidation zyklischer Ketone mit 1,4‐Benzochinonen
Authors: Shevchenko Grigory A. , Oppelaar Barry , List Benjamin 
Published: May 2018

AbstractIn der vorliegenden Zuschrift berichten wir nun über eine, durch die Enolkatalyse ermöglichte, direkte und asymmetrische α‐Aryloxylierung zyklischer Ketone mit Chinonen als Reaktionspartnern. Ausgehend von α‐verzweigten Ketonen können unter zur Hilfenahme katalytischer Mengen einer Phosphorsäure die entsprechenden α,α‐disubstituierten Ketone in guten Ausbeuten und Enantioselektivitäten (bis zu 96.5:3.5 er) erhalten werden. Vorläufige mechanistische Experimente deuten darauf hin, dass die Reaktion über einen protonengekoppelten Elektronentransfer (PCET) mit anschließender Radikalrekombination abläuft.
Bandgap‐Tunable Preparation of Smooth and Large Two‐Dimensional Antimonene
Authors: Wang Xin , He Junjie , Zhou Benqing , Zhang Youming , Wu Jiatao , Hu Rui , Liu Liwei , Song Jun , Qu Junle 
Published: May 2018

AbstractAs a highly stable band gap semiconductor, antimonene is an intriguing two‐dimensional (2D) material in optoelectronics. However, its short layer distance and strong binding energy make it challenging to prepare high‐quality large 2D antimonene; therefore, its predicted tunable band gap has not been experimentally confirmed. Now, an approach to prepare smooth and large 2D antimonene with uniform layers that uses a pregrinding and subsequent sonication‐assisted liquid‐phase exfoliation process has been established. Mortar pregrinding provides a shear force along the layer surfaces, forming large, thin antimony plates, which can then easily be exfoliated into smooth, large antimonene, avoiding long sonication times and antimonene destruction. The resulting antimonene also enabled verification of the tunable band gap from 0.8 eV to 1.44 eV. Hole extraction and current enhancement by about 30 % occurred when the antimonene was used as a hole transport layer in perovskite solar cells.
Room‐Temperature Ferroelectricity in an Organic Cocrystal
Authors: Wiscons Ren A. , Goud N. Rajesh , Damron Joshua T. , Matzger Adam J. 
Published: May 2018

AbstractFerroelectric materials exhibit switchable remanent polarization due to reversible symmetry breaking under an applied electric field. Previous research has leveraged temperature‐induced neutral‐ionic transitions in charge‐transfer (CT) cocrystals to access ferroelectrics that operate through displacement of molecules under an applied field. However, displacive ferroelectric behavior is rare in organic CT cocrystals and achieving a Curie temperature (TC) above ambient has been elusive. Here a cocrystal between acenaphthene and 2,3,5,6‐tetrafluoro‐7,7,8,8‐tetracyanoquinodimethane is presented that shows switchable remanent polarization at room temperature (TC=68 °C). Raman spectroscopy, X‐ray diffraction, and solid‐state NMR spectroscopy indicate the ferroelectric behavior is facilitated by acenaphthene (AN) rotation, deviating from conventional design strategies for CT ferroelectrics. These findings highlight the relevance of non‐CT interactions in the design of displacive ferroelectric cocrystals.
A General Synthesis of Phosphorus‐ and Arsenic‐Containing Analogues of the Thio‐ and Seleno‐cyanate Anions
Authors: Tambornino Frank , Hinz Alexander , Köppe Ralf , Goicoechea Jose M. 
Published: May 2018

AbstractA general synthetic protocol for the synthesis of phosphorus‐ and arsenic‐containing analogues of the thio‐ and seleno‐cyanate anions is reported. This procedure allows for the isolation of three unprecedented species: the phosphaethynselenolate, PCSe− (1), the arsaethynthiolate, AsCS− (2), and the arsaethynselenolate, AsCSe− (3), anions. The structures, electronic properties, and spectroscopic signatures of these species are reported.
An Objective Alternative to IUPAC's Approach To Assign Oxidation States
Authors: Postils Verònica , Delgado‐Alonso Carlos , Luis Josep M. , Salvador Pedro 
Published: May 2018

AbstractThe IUPAC has recently clarified the term oxidation state (OS), and provided algorithms for its determination based on the ionic approximation (IA) of the bonds supported by atomic electronegativities (EN). Unfortunately, there are a number of exceptions and ambiguities in IUPAC's algorithms when it comes to practical applications. Our comprehensive study reveals the critical role of the chemical environment on establishing the OS, which cannot always be properly predicted using fix atomic EN values. By identifying what we define here as subsystems of enhanced stability within the molecular system, the OS can be safely assigned in many cases without invoking exceptions. New insights about the effect of local aromaticity upon OS are revealed. Moreover, we prove that there are intrinsic limitations of the IA that cannot be overcome. In this context, the effective oxidation state (EOS) analysis arises as a robust and general scheme to derive an OS without any external guidance.
The Origin of the Photoluminescence Enhancement of Gold‐Doped Silver Nanoclusters: The Importance of Relativistic Effects and Heteronuclear Gold–Silver Bonds
Authors: Xie Xiao‐Ying , Xiao Pin , Cao Xiaoyan , Fang Wei‐Hai , Cui Ganglong , Dolg Michael 
Published: May 2018

AbstractThe weak photoluminescence of silver nanoclusters prevents their broad application as luminescent nanomaterials. Recent experiments, however, have shown that gold doping can significantly enhance the photoluminescence intensity of Ag29 nanoclusters but the molecular and physical origins of this effect remain unknown. Therefore, we have computationally explored the geometric and electronic structures of Ag29 and gold‐doped Ag29−xAux (x=1–5) nanoclusters in the S0 and S1 states. We found that 1) relativistic effects that are mainly due to the Au atoms play an important role in enhancing the fluorescence intensity, especially for highly doped Ag26Au3, Ag25Au4, and Ag24Au5, and that 2) heteronuclear Au−Ag bonds can increase the stability and regulate the fluorescence intensity of isomers of these gold‐doped nanoclusters. These novel findings could help design doped silver nanoclusters with excellent luminescence properties.
Electrochemical Reduction of Carbon Dioxide to Methanol on Hierarchical Pd/SnO2 Nanosheets with Abundant Pd–O–Sn Interfaces
Authors: Zhang Wuyong , Qin Qing , Dai Lei , Qin Ruixuan , Zhao Xiaojing , Chen Xumao , Ou Daohui , Chen Jie , Chuong Tracy T , Wu Binghui , Zheng Nanfeng 
Published: May 2018

AbstractElectrochemical conversion of CO2 into fuels using electricity generated from renewable sources helps to create an artificial carbon cycle. However, the low efficiency and poor stability hinder the practical use of most conventional electrocatalysts. In this work, a 2D hierarchical Pd/SnO2 structure, ultrathin Pd nanosheets partially capped by SnO2 nanoparticles, is designed to enable multi‐electron transfer for selective electroreduction of CO2 into CH3OH. Such a structure design not only enhances the adsorption of CO2 on SnO2, but also weakens the binding strength of CO on Pd due to the as‐built Pd–O–Sn interfaces, which is demonstrated to be critical to improve the electrocatalytic selectivity and stability of Pd catalysts. This work provides a new strategy to improve electrochemical performance of metal‐based catalysts by creating metal oxide interfaces for selective electroreduction of CO2.
Thorpe–Ingold Effect in Branch‐Selective Alkylation of Unactivated Aryl Fluorides
Authors: O'Neill Matthew J. , Riesebeck Tim , Cornella Josep 
Published: May 2018

AbstractPresented herein is a general protocol for the alkylation of simple aryl fluorides with unbiased secondary Grignard reagents by means of nickel catalysis. This study revealed a general Thorpe–Ingold effect in the ligand backbone which confers a high degree of selectivity for the secondary carbon center in the C−C coupling event. This protocol is characterized by mild reaction conditions, robustness, and simplicity. Both electron‐rich and electron‐deficient aryl fluorides are suitable candidates in this transformation. Equally amenable are a variety of heterocycles, permitting the coupling without over alkylation at the electrophilic sites.
Design, synthesis, in vitro and in silico evaluation of new pyrrole derivatives as monoamine oxidase inhibitors
Authors: Altintop Mehlika D. , Sever Belgin , Osmaniye Derya , Sağlık Begüm N. , Özdemir Ahmet 
Published: May 2018

AbstractIn an effort to develop potent monoamine oxidase (MAO) inhibitors, new pyrrole derivatives were obtained via the selective reduction of the CC bonds of 1‐(1‐methyl‐1H‐pyrrol‐2‐yl)‐3‐[5‐(aryl)furan‐2‐yl]prop‐2‐en‐1‐ones through palladium catalyzed hydrogenation in ethanol. The synthesized compounds were screened for their inhibitory effects on MAO‐A and MAO‐B by an in vitro fluorometric method. The selectivity index (SI) value was given as the ratio of IC50 (MAO‐A)/IC50 (MAO‐B) for each compound. 3‐(5‐(4‐Chlorophenyl)furan‐2‐yl)‐1‐(1‐methyl‐1H‐pyrrol‐2‐yl)propan‐1‐one (6) was identified as the most selective MAO‐A inhibitor in this series, with an IC50 value of 0.162 µM and a SI value of 0.002. Kinetic studies were also carried out to assess the nature of MAO‐A inhibition by compound 6. According to Lineweaver–Burk plots, compound 6 was found to be a competitive MAO‐A inhibitor and the Ki value of compound 6 was determined as 0.1221 μM. Docking studies were performed for compound 6 and clorgyline using the human MAO‐A crystal structure (PDB ID: 2Z5Y). The docking results showed that compound 6 presented similar interactions as clorgyline in the active center cavity of the enzyme. Molinspiration software was used to determine the physicochemical parameters of all compounds for an evaluation of their compliance to Lipinski's rule of five. Compound 6 did not violate Lipinski's rule, making it a potential orally bioavailable therapeutic agent.
Pregnancies complicated by maternal osteogenesis imperfecta type III: a case report and review of literature
Authors: Kawakita Tetsuya , Fries Melissa , Singh Jasbir , Al‐Kouatly Huda B. 
Published: May 2018

Key Clinical MessageThe restrictive lung disease can be exacerbated by growing fundus in women with osteogenesis imperfecta type III. Regional anesthesia can be performed in these women. Mode of delivery for women with osteogenesis imperfecta type III is generally cesarean delivery. Neonatal outcomes are complicated due to indicated preterm deliveries.
Reversible Oxidative Addition/Reductive Elimination of a Si−H Bond with Base‐Stabilized Silylenes: A Theoretical Insight
Authors: Nakagaki Masayuku , Baceiredo Antoine , Kato Tsuyoshi , Sakaki Shigeyoshi 
Published: May 2018

AbstractAlthough oxidative addition (OA) and reductive elimination (RE) are exceedingly important processes in organometallic chemistry, such processes are still extremely rare for main‐group element species. Herein, we report a theoretical study on the reaction of phosphine‐stabilized silylenes with silanes that proceeds through reversible OA/RE at room temperature. Of particular interest is that this theoretical approach highlights the important role of the ligand, which can greatly affect the kinetics and energy balance of the reaction. Indeed, in contrast to the case of free aminosilylenes, the reaction of ligand‐supported silylenes proceeds in an unsynchronized manner and starts with the silylene→silane charge transfer (CT). Suitably electron‐donating ligands, such as phosphines or N‐heterocyclic carbenes, enhancing the CT at the transition state (TS), significantly decrease the Gibbs activation energy and the exergonic nature of the reaction, which promote the OA/RE processes. In the same way, silanes with electron‐withdrawing groups also favor the CT and thus stabilize the TS. It was also computationally predicted that phosphine‐stabilized silylenes should be able to activate the C−Si bond of trimethoxy(ethynyl)silane (HC≡C−Si(OMe)3) and that the reaction should proceed in a reversible manner under mild conditions.