bluuebunny/crossref_metadata_2025_split huggingface dataset:
Understanding the Role of Cesium and Rubidium Additives in Perovskite Solar Cells: Trap States, Charge Transport, and Recombination
Authors: Hu Yinghong , Hutter Eline M. , Rieder Philipp , Grill Irene , Hanisch Jonas , Aygüler Meltem F. , Hufnagel Alexander G. , Handloser Matthias , Bein Thomas , Hartschuh Achim , Tvingstedt Kristofer , Dyakonov Vladimir , Baumann Andreas , Savenije Tom J. , Petrus Michiel L. , Docampo Pablo 
Published: January 2018

AbstractAdding cesium (Cs) and rubidium (Rb) cations to FA0.83MA0.17Pb(I0.83Br0.17)3 hybrid lead halide perovskites results in a remarkable improvement in solar cell performance, but the origin of the enhancement has not been fully understood yet. In this work, time‐of‐flight, time‐resolved microwave conductivity, and thermally stimulated current measurements are performed to elucidate the impact of the inorganic cation additives on the trap landscape and charge transport properties within perovskite solar cells. These complementary techniques allow for the assessment of both local features within the perovskite crystals and macroscopic properties of films and full devices. Strikingly, Cs‐incorporation is shown to reduce the trap density and charge recombination rates in the perovskite layer. This is consistent with the significant improvements in the open‐circuit voltage and fill factor of Cs‐containing devices. By comparison, Rb‐addition results in an increased charge carrier mobility, which is accompanied by a minor increase in device efficiency and reduced current–voltage hysteresis. By mixing Cs and Rb in quadruple cation (Cs‐Rb‐FA‐MA) perovskites, the advantages of both inorganic cations can be combined. This study provides valuable insights into the role of these additives in multiple‐cation perovskite solar cells, which are essential for the design of high‐performance devices.
Functional Hydride Transfer by a Thiolate‐Containing Model of Mono‐Iron Hydrogenase featuring an Anthracene Scaffold
Authors: Kerns Spencer A. , Magtaan Anne‐Clarisse , Vong Pisey R. , Rose Michael J. 
Published: January 2018

AbstractWe report the synthesis, X‐ray structure and functional biomimetic activity of a model complex of mono‐iron hydrogenase (Hmd). To achieve the desired biomimetic fac‐CNS(thiolate) ligation motif, an anthracene framework is used to provide the requisite donors in a single chelate. A bulky aryl thiolate (ortho dimethylphenyl) is included to achieve mononuclearity. In addition to exhibiting structural (X‐ray) and spectroscopic (NMR, IR) similarity to the enzyme, the complex is competent for H2 activation (heterolysis) and hydride transfer to a model substrate—mimicking the functional behavior of the enzyme in a biomimetic CNS coordination sphere for the first time.
Palladium‐Catalyzed Reductive Coupling Reaction of Terminal Alkynes with Aryl Iodides Utilizing Hafnocene Difluoride as a Hafnium Hydride Precursor Leading to trans‐Alkenes
Authors: Takahashi Keita , Ogiwara Yohei , Sakai Norio 
Published: January 2018

AbstractHerein, we describe a reductive cross‐coupling of alkynes and aryl iodides by using a novel catalytic system composed of a catalytic amount of palladium dichloride and a promoter precursor, hafnocene difluoride (Cp2HfF2, Cp=cyclopentadienyl anion), in the presence of a mild reducing reagent, a hydrosilane, leading to a one‐pot preparation of trans‐alkenes. In this process, a series of coupling reactions efficiently proceeds through the following three steps: (i) an initial formation of hafnocene hydride from hafnocene difluoride and the hydrosilane, (ii) a subsequent hydrohafnation toward alkynes, and (iii) a final transmetalation of the alkenyl hafnium species to a palladium complex. This reductive coupling could be chemoselectively applied to the preparation of trans‐alkenes with various functional groups, such as an alkyl group, a halogen, an ester, a nitro group, a heterocycle, a boronic ester, and an internal alkyne.
Bimetallic d10‐Metal Complexes of a Bipyridine Substituted N‐Heterocyclic Carbene
Authors: Kaub Christoph , Lebedkin Sergei , Li Alina , Kruppa Sebastian V. , Strebert Patrick H. , Kappes Manfred M. , Riehn Christoph , Roesky Peter W. 
Published: January 2018

AbstractThe hybrid ligand 3‐(2,2′‐bipyridine‐6‐ylmethyl)‐1‐mesityl‐1H‐imidazolylidene (NHCBipy) featuring both carbene and N‐donor sites, was selectively complexed with various d10 metal cations in order to examine its coordination behavior with regard to homo and heterometallic structures. Respective silver complexes can be obtained by the silver oxide route and are suitable transmetallation reagents for the synthesis of gold(I) compounds. Starting from the mononuclear complexes [(NHCBipy)AuCl], [(NHCBipy)Au(C6F5)] and [(NHCBipy)2Au][ClO4], open‐chain as well as cyclic heterobimetallic complexes containing Cu+, Ag+, Zn2+, Cd2+, and Hg2+ were synthesized. Furthermore, the homobimetallic species [(NHCBipy)2M2][ClO4]2 (M=Cu, Ag) were obtained. All bimetallic compounds were fully characterized including single‐crystal X‐ray analysis. Their photoluminescence (PL) properties were investigated in the solid state at temperatures between 15 and 295 K and compared with those of the mononuclear species. There is a clear difference in PL properties between the open chain and the cyclic heterobimetallic complexes. The latter species show different PL properties, depending on the metals involved. In addition, collision‐induced dissociation (CID) experiments were performed on electrosprayed cations of the cyclic heterobimetallic compounds, to compare the metal binding at the carbene and N‐donor sites.
Solution, Solid‐State, and Computational Analysis of Agostic Interactions in a Coherent Set of Low‐Coordinate Rhodium(III) and Iridium(III) Complexes
Authors: Knighton Richard C. , Emerson‐King Jack , Rourke Jonathan P. , Ohlin C. André , Chaplin Adrian B. 
Published: January 2018

AbstractA homologous family of low‐coordinate complexes of the formulation trans‐[M(2,2′‐biphenyl)(PR3)2][BArF4] (M=Rh, Ir; R=Ph, Cy, iPr, iBu) has been prepared and extensively structurally characterised. Enabled through a comprehensive set of solution phase (VT 1H and 31P NMR spectroscopy) and solid‐state (single crystal X‐ray diffraction) data, and analysis in silico (DFT‐based NBO and QTAIM analysis), the structural features of the constituent agostic interactions have been systematically interrogated. The combined data substantiates the adoption of stronger agostic interactions for the IrIII compared to RhIII complexes and, with respect to the phosphine ligands, in the order PiBu3>PCy3>PiPr3>PPh3. In addition to these structure–property relationships, the effect of crystal packing on the agostic interactions was investigated in the tricyclohexylphosphine complexes. Compression of the associated cations, through inclusion of a more bulky solvent molecule (1,2‐difluorobenzene vs. CH2Cl2) in the lattice or collection of data at very low temperature (25 vs. 150 K), lead to small but statistically significant shortening of the M−H−C distances.
Relation of Adhesion and Cleaning of Microparticles on Structured Surfaces
Authors: Dreßler Inka , Jin Xin , Budelmann Harald , Kasal Bo 
Published: January 2018

AbstractDie Adhäsion von Mikropartikeln auf Oberflächen ist in vielen Industriezweigen von Interesse. Sollen unerwünschte Partikel in einem Reinigungsvorgang entfernt werden, geht man bisher davon aus, dass die Adhäsionskraft zwischen dem Partikel und der Oberfläche überwunden werden muss. Es wird vermutet, dass die Reinigbarkeit von Oberflächen mit den mit dem Rasterkraftmikroskop gemessenen Adhäsionskräften zusammenhängen. Untersuchungen werden an Edelstahl‐ und Siliziumproben mit variierenden Oberflächeneigenschaften im nicht‐immergierten System durchgeführt. Eine Auswertung der Faktoren, die die Adhäsion und die Reinigbarkeit wesentlich beeinflussen, erfolgt.
Microwaves Induced Thermolysis of Petroleum under Contact with Heterogenous Catalysts
Authors: Muradova Peri A. , Zulfugarova Sima M. , Graser Elmara , Strekov Anatoliy S. , Litvishkov Yuriy N. 
Published: January 2018

AbstractIn der Umgebung von Baku (Aserbaidschan) fanden die ersten industriellen Erdölbohrungen der Menschheitsgeschichte statt. Bis zu Beginn des 20. Jahrhundert produzierte die Balachany‐Sabunchu‐Ramany Region mehr als 60 % des bakinischen Öls. Diese Erdölquellen sind weitgehend ausgebeutet und beinhalten nun Erdölfraktionen, die schwer zu fördern sind. Experimente mit Erdölproben aus diesen Quellen zeigen, dass eine Mikrowellenbestrahlung unter Verwendung von Magnetit‐Katalysatoren zu einer Verringerung der Erdölviskosität führt. Dies ist ein neuer Ansatz in der intensiven Erdölgewinnung.
Liquid‐Phase Synthesis of Base Metal Nanoparticles
Authors: Schöttle Christian , Gyger Fabian , Feldmann Claus 
Published: January 2018

AbstractAiming at novel synthesis strategies for base metal nanoparticles, three different types of liquid‐phase synthesis were explored. These synthesis strategies allow a straightforward and reliable access to reactive base metal nanoparticles that could yet hardly be obtained via liquid‐phase methods. By now, Mo0, W0, Fe0, Re0, Zn0, Ti0 and Gd0 nanoparticles with particle diameters below 10 nm could be obtained. The as‐prepared base metal nanoparticles are highly reactive and can be directly reacted to, e.g., alloys, intermetallics, bimetallic heterostructures, and metal nitrides.
Tuning Aromaticity ofpara‐Substituted Benzene Derivatives with an External Electric Field
Authors: Dominikowska Justyna , Palusiak Marcin 
Published: January 2018

AbstractSubstituent effects are phenomena which play an important role in organic chemistry, especially when aromatic species are considered. For this class of systems, the question of the interrelation between substituent effect and aromaticity arises. The relationship between aromaticity and substituent effects appears to be of a competitive nature. This work examines changes in aromaticity inpara‐substituted benzene derivatives exposed to external electric fields of various intensities. Three systems with different substituent electron‐accepting/donating properties are studied, namelyp‐aminophenol,p‐nitrobenzonitrile andp‐nitrophenol. In these cases, the competitive character between substituent effects and aromaticity is emphasised. It is also shown that aromaticity (and the substituent effect) can be tuned using an external electric field applied to the system.
The Effect of Dopant‐Free Hole‐Transport Polymers on Charge Generation and Recombination in Cesium–Bismuth–Iodide Solar Cells
Authors: Zhu Huimin , Johansson Malin B. , Johansson Erik M. J. 
Published: January 2018

AbstractThe photovoltaic characteristics of CsBi3I10‐based solar cells with three dopant‐free hole‐conducting polymers are investigated. The effect on charge generation and charge recombination in the solar cells using the different polymers is studied and the results indicate that the choice of polymer strongly affects the device properties. Interestingly, for the solar cell with poly[[2,3‐bis(3‐octyloxyphenyl)‐5,8‐quinoxalinediyl]‐2,5‐thiophenediyl] (TQ1), the photon‐to‐current conversion spectrum is highly improved in the red wavelength region, suggesting that the polymer also contributes to the photocurrent generation in this case. This report provides a new direction for further optimization of Bi–halide solar cells by using dopant‐free hole‐transporting polymers and shows that the energy levels and the interaction between the Bi–halide and the conducting polymers are very important for solar cell performance.
Selective Voltammetric Measurements of Epinephrine and Norepinephrine in Presence of Common Interferences Using Cyclic Square‐voltammetry at Unmodified Carbon Electrodes
Authors: Cho Thomas , Wang Joseph 
Published: January 2018

AbstractSelective electrochemical measurements of epinephrine (EP) and norepinephrine (NE) in the presence of large excess of the common interfering ascorbic acid (AA) and uric acid (UA) are accomplished using cyclic square‐wave voltammetry (C‐SWV) at unmodified carbon electrodes. Such use of bare carbon electrodes is based on monitoring the reduction peaks of the EP and NE oxidation products and relies on the reversible electrochemical behavior of these catecholamines compared to that of AA and UA and on the rich information content and high speed and sensitivity of C‐SWV. Detection limits of 3 μM EP and NE are estimated in the presence of 100 fold excess AA and UA. The C‐SWV operation at the uncoated carbon electrode facilitates also the simultaneous measurements of EP and NE. The new C‐SWV protocol enhances the resolving power of unmodified carbon electrodes and represents an extremely useful and simple addition to the arsenal of electrochemical techniques for real‐time monitoring of dynamic brain processes.
Efficiency and Energy Analysis of Power Plants with Amine‐Impregnated Solid Sorbents CO2 Capture
Authors: Lara Yolanda , Romeo Luis M. , Lisbona Pilar , Espatolero Sergio , Escudero Ana I. 
Published: January 2018

AbstractSome of the relevant post‐combustion CCS research trends includes the reduction of the energy consumption required for regeneration. It is a priority to find novel solvents that show high affinity for CO2 together with an ease of regeneration and reuse. Recently, impregnated solid sorbents have been suggested to tackle with these issues. In particular amine‐impregnated solid sorbents require less regeneration energy due to the reduction in water content and the higher heat capacity of solids. As a consequence, they may have the ability to reduce the efficiency penalty of CCS in power plants. Several studies have quantified the efficiency penalty of CO2 capture in commercial power plants with amine absorption. It is generally assumed a reduction of 7–10 efficiency points. Nevertheless, there is not a clear quantification of the effect of solid sorbent capture plants on efficiency penalty. This paper tries to shed some light on this issue. The objective of this work is to demonstrate and quantify the effect on net power and efficiency penalty of using amine‐impregnated solid sorbents when applied as an option to carbon capture. A full process integration of the system and an overall optimisation for power generation have been carried out. Interesting results have been achieved; it is possible to reduce the efficiency penalty down to 6.7 efficiency points. This figure could make feasible the impregnated amine solid sorbent as a future and promising option for CO2 capture.
The Pseudo‐Equivalent Groups Approach as an Alternative to Common‐Item Equating
Authors: Kim Sooyeon , Lu Ru 
Published: January 2018

AbstractThe purpose of this study was to evaluate the effectiveness of linking test scores by using test takers' background data to form pseudo‐equivalent groups (PEG) of test takers. Using 4 operational test forms that each included 100 items and were taken by more than 30,000 test takers, we created 2 half‐length research forms that had either 20 (strong anchor) or 10 (weak anchor) items in common. Because the 2 research forms were assembled from a single form that had been administered in a large‐scale operational testing setting, we obtained the direct equating function between the 2 research forms through the single‐group design and treated it as a criterion or true equating function between the 2 research forms. We equated the 2 research forms in a common‐item design using the poststratification equipercentile (PSE) and chained equipercentile (CHEQ) methods, and then compared the common‐item results to the results derived from the PEG linking. Because the new and reference groups differed substantially in ability, by study design, the CHEQ method produced more accurate results than did the PSE method in both the strong and weak anchor conditions. CHEQ using 10 common items was as effective as PSE using 20 common items. PSE using 10 common items produced the least accurate results among the five methods. The PEG linking produced more accurate results compared to the PSE method using the weak anchor.
3D imaging of the crust and upper mantle beneath the Arctic Ocean from Rayleigh‐wave group‐velocity analysis
Authors: Corchete V. 
Published: January 2018

A 3D S‐velocity model for the crust and upper mantle beneath the Arctic Ocean is determined from the analysis of fundamental‐mode Rayleigh‐wave group velocity. This new model allows the characterization of the principal features present beneath the Arctic Ocean, in terms of S‐velocity, for a depth range from 0 to 400 km. In the depth range from 0 to 5 km, the basins with thicker sediments are imaged by the lowest S‐velocity values (2.2–2.3 km/s), whereas the highest S‐velocity values (3.2–3.3 km/s) are associated with a thin sedimentary cover. In the depth range from 5 to 10 km, the lowest S‐velocity values (2.6–2.7 km/s) are also shown in areas with a thick sedimentary cover (>10 km). The higher S‐velocity values (4.0–4.2 km/s) are associated with the areas in which the Moho depth is overcome. In the depth range from 10 to 35 km, also the S‐velocity values are higher (>4 km/s) for the zones in which the Moho depth is overcome. The S‐velocities determined in this study allows to consider the Alpha‐Mendeleev Ridge (formed by the Alpha Ridge and the Mendeleev Ridge) as a continuous feature, because the Alpha Ridge and the Mendeleev Ridge are characterized by similar S‐velocities (e.g., ~3.6 km/s for depths from 10 to 15 km). This region also can be considered as an oceanic large igneous province, in terms of S‐velocity, because the determined S‐velocity pattern is characteristic of these oceanic regions. In general, for the lithosphere (from 35 to 180 km depth), the S‐velocity can be easily correlated with the different age of the Arctic Ocean regions and with the surface tectonic features, whereas for the asthenosphere and the mantle below it (from 180 to 400 km depth), this correlation is not clear. In general, a small S‐velocity contrast (0.1–0.2 km/s) is found between the lithosphere and asthenosphere, which makes it difficult to determine this boundary. Opposite to this, the high S‐velocity contrast (0.4–0.5 km/s) found at the asthenosphere base allows the easy determination of this boundary.
Interest rate pass‐through: Divisia user costs of monetary assets and the federal funds rate
Authors: Valcarcel Victor J. 
Published: January 2018

AbstractEvidence of substantial pass‐through in short‐term rates and other rates of financial and monetary assets has been typically rejected by the data. This paper investigates level and volatility transmissions among the federal funds rate and the user cost of various monetary assets, which include both instruments of public debt (e.g., t‐bills) and private debt (e.g., commercial paper). Results suggest substantial and time‐varying pass‐through. Higher degrees of bidirectional pass‐through occur between the federal funds rate to the user costs of more liquid assets—both in levels and volatilities. Federal funds rate spillovers propagate faster onto more liquid rates as well. These findings have important implications for monetary transmission not only across the term structure but along markets of varying liquidity.
Is It Time for Going Beyond the P‐Value Paradigm With the Estimation of the Probability of Clinical Benefit as a Criterion for Assessing the Outcomes of a Clinical Trial? A Case Study in Patients With Major Depressive Disorder
Authors: Gomeni Roberto , Bressolle‐Gomeni Françoise , Fava Maurizio 
Published: January 2018

AbstractThe conventional statistical methodologies for evaluating treatment effect are based on hypothesis testing (P‐value). Alternative measurements of treatment effect have been proposed for anti‐infective treatments using the probability of target attainment. A general framework is proposed to extend this methodology to other therapeutic areas. A disease trial model is used for estimating the probability of reaching a treatment effect associated with relevant clinical benefits, in complement to the evaluation of the probability of rejecting the null hypothesis. A case study is presented in depression, where disease status is evaluated using bounded clinical scores (Hamilton Depression Rating Scale), and detectable treatment effect is inversely proportional to placebo response. The β‐regression approach is used to model Hamilton scale scores, and a placebo‐related criterion is proposed for determining the clinical benefit. The probability of reaching a clinical benefit represents a reliable criterion for replacing the P‐value paradigm in the assessment of the outcomes of clinical trials.
Quantification, dissipation behavior and risk assessment of ethion in green pea by gas chromatography‐electron capture detector
Authors: Jan Ishrat , Dar Alamgir A. , Mubashir Sofi , Alam Wani Ashraf , Mukhtar Malik , Sofi Khurshid A. , Dar Irshad H. , Sofi Javid A. 
Published: January 2018

AbstractResidue investigation was carried out to scrutinize the persistence, dissipation behavior, half‐life, and risk assessment of ethion on green pea fruit by spraying ethion at the fruiting stage followed by another application at 10 day intervals. The samples were extracted by using a quick, easy, low‐cost, effective, rugged, and safe method, and the residues of ethion were analyzed by gas chromatography with electron capture detection. Here we report a novel, accurate, and cost‐effective gas chromatography method for the determination of average deposits of ethion on green pea. The initial deposits were found to be 4.65 mg/kg following the application of insecticide. Residues of ethion reached below the detection limit of 0.10 mg/kg after 25 days at recommended dosage. The half‐life of ethion was found to be 4.62 days. For risk assessment studies, the 25th day will be safe for consumers for the consumption of green peas. The developed method is simple, sensitive, selective, and repeatable and can be extended for ethion‐based standardization of herbal formulations containing green pea and its use in pesticide industries.
Silicon carbide nanomaterial as a coating for solid‐phase microextraction
Authors: Tian Yu , Feng Juanjuan , Wang Xiuqin , Sun Min , Luo Chuannan 
Published: January 2018

AbstractSilicon carbide has excellent properties, such as corrosion resistance, high strength, oxidation resistance, high temperature, and so on. Based on these properties, silicon carbide was coated on stainless‐steel wire and used as a solid‐phase microextraction coating, and polycyclic aromatic hydrocarbons were employed as model analytes. Using gas chromatography, some important factors that affect the extraction efficiency were optimized one by one, and an analytical method was established. The analytical method showed wide linear ranges (0.1–30, 0.03–30, and 0.01–30 μg/L) with satisfactory correlation coefficients (0.9922–0.9966) and low detection limits (0.003–0.03 μg/L). To investigate the practical application of the method, rainwater and cigarette ash aqueous solution were collected as real samples for extraction and detection. The results indicate that silicon carbide has excellent application in the field of solid‐phase microextraction.