bluuebunny/crossref_metadata_2025_split huggingface dataset:
Asymmetrical Ladder‐Type Donor‐Induced Polar Small Molecule Acceptor to Promote Fill Factors Approaching 77% for High‐Performance Nonfullerene Polymer Solar Cells
Authors: Gao Wei , Zhang Miao , Liu Tao , Ming Ruijie , An Qiaoshi , Wu Kailong , Xie Dongjun , Luo Zhenghui , Zhong Cheng , Liu Feng , Zhang Fujun , Yan He , Yang Chuluo 
Published: May 2018

AbstractIn this work, an effectual strategy of constructing polar small molecule acceptors (SMAs) to promote fill factor (FF) of nonfullerene polymer solar cells (PSCs) is first reported. Three asymmetrical SMAs of IDT6CN, IDT6CN‐Th, and IDT6CN‐M, which own large dipole moments, are designed and synthesized. The PSCs based on three polar SMAs exhibit apparently higher FFs compared with their symmetrical analogues. The asymmetrical design strategy accompanied with side chain and end group engineering makes IDT6CN‐Th‐ and IDT6CN‐M‐based nonfullerene PSCs achieve high power conversion efficiency with FFs approaching 77%.
A 2D Conductive Organic–Inorganic Hybrid with Extraordinary Volumetric Capacitance at Minimal Swelling
Authors: Xiao Kefeng , Jiang Donglin , Amal Rose , Wang Da‐Wei 
Published: May 2018

AbstractRational design and synthesis of 2D organic–inorganic hybrid materials is important for transformative technological advances for energy storage. Here, a 2D conductive hybrid lamella and its intercalation properties for thin‐film supercapacitors are reported. The 2D organic–inorganic hybrid lamella comprises periodically stacked 2D nanosheets with 11.81 Å basal spacing, and is electronically conductive (605 S m−1). In contrast to the pre‐existing organic‐based 2D materials, this material has extremely low gas‐permeable porosity (16.5 m2 g−1) in contrast to the high ionic accessibility. All these structural features collectively contribute to the high capacitances up to 732 F cm−3, combined with small structural swelling at as low as 4.8% and good stability. At a discharge time of 6 s, the thin‐film intercalation electrode delivers an energy density of 24 mWh cm−3, which universally outperforms the surface‐dominant capacitive processes in porous carbons.
Atomic‐Scale Mott–Schottky Heterojunctions of Boron Nitride Monolayer and Graphene as Metal‐Free Photocatalysts for Artificial Photosynthesis
Authors: Zhang Ke‐Xin , Su Hui , Wang Hong‐Hui , Zhang Jun‐Jun , Zhao Shu‐Yu , Lei Weiwei , Wei Xiao , Li Xin‐Hao , Chen Jie‐Sheng 
Published: May 2018

AbstractHeterojunction photocatalysts at present are still suffering from the low charge separation/transfer efficiency due to the poor charge mobility of semiconductor‐based photocatalysts. Atomic‐scale heterojunction‐type photocatalysts are regarded as a promising and effective strategy to overcome the drawbacks of traditional photocatalysts for higher photoenergy conversion efficiencies. Herein, an atomic‐scale heterojunction composed of a boron nitride monolayer and graphene (h‐BN‐C/G) is constructed to significantly shorten the charge transfer path to promote the activation of molecular oxygen for artificial photosynthesis (exemplified with oxidative coupling of amines to imines). As the thinnest heterojunction, h‐BN‐C/G gives the highest conversion, which is eightfold higher than that of the mechanical mixture of graphene and boron nitride monolayers. h‐BN‐C/G exhibits a high turnover frequency value (4.0 mmol benzylamine g−1 h−1), which is 2.5‐fold higher than that of the benchmark metal‐free photocatalyst in the literature under even critical conditions.
Tuning Spin State of Rock‐Salt‐Based Oxides by Manipulation of Crystallinity for Efficient Oxygen Electrocatalysis
Authors: Jin Yong‐Zhen , Li Zhe , Wang Jia‐Qi , Li Ran , Li Zhi‐Qing , Liu Hui , Mao Jing , Dong Cun‐Ku , Yang Jing , Qiao Shi‐Zhang , Du Xi‐Wen 
Published: May 2018

AbstractThe spin state, specifically antibonding orbital (e
g) occupancy, of transition‐metal ions is recognized as a descriptor for oxygen electrocatalysts with perovskite or spinel structures, and can be facilely adjusted by varying the valence states of transition metals. However, both perovskites and spinels show unsatisfactory performance even at the optimal spin states. In comparison, some oxides with a rock salt structure (e.g., NiIICoIIO2) exhibit higher activity than perovskites and spinels, nevertheless, the rock salt structure excludes valence changes of the transition metals, obstructing further e
g optimization and performance enhancement. Herein, an innovative strategy is demonstrated to regulate the spin states of CoII in NiCoO2 via crystallinity manipulation, thus providing a new strategy for eg optimization. Remarkably, the catalyst (CNO‐8) with a moderate eg occupancy (≈1.2) achieves the best electrocatalytic activity, which is among the highest achieved by the state‐of‐the‐art electrocatalysts, namely, an overpotential of ≈269 mV at 10 mA cm−2 for oxygen evolution reaction and an onset potential of 935 mV for oxygen reduction reaction. As an efficient bifunctional catalyst for rechargeable Zn‐air batteries, CNO‐8 even outperforms the noble metal catalyst (Pt/C + RuO2), demonstrating high potential for practical applications in electrochemical energy conversion.
ZnNixMnxCo2–2xO4 Spinel as a High‐Voltage and High‐Capacity Cathode Material for Nonaqueous Zn‐Ion Batteries
Authors: Pan Chengsi , Zhang Ruixian , Nuzzo Ralph G. , Gewirth Andrew A. 
Published: May 2018

AbstractNonaqueous Zn‐ion batteries are regarded as one alternative for Li‐ion batteries. Such batteries not only afford attractive attributes of cost, but also embody the advantages of the high‐specific capacities of Zn anodes, as well as the wide potential window of nonaqueous electrolytes. To fully exploit these advantages, improved cathode materials are highly desired. In this manuscript, a new series of spinels, ZnNixMnxCo2–2xO4, are reported as cathode materials for nonaqueous Zn‐ion batteries. Full cells constructed using this new spinel (x = 1/2) as a cathode paired with a metal anode showed capacities over 200 cycles of 174 mAh g−1 and an open circuit potential of 2.05 V. The battery exhibits an energy density of 305 Wh kg−1, which is the highest energy density yet reported for a Zn‐intercalation cathode. The data show that the Zn2+ ions reversibly intercalate into the spinel structure during the charge/discharge processes, a compositional transformation directly correlated with a multiply reversible conversion between Co4+/Co3+, Ni4+/Ni3+/Ni2+, and Mn4+/Mn3+ oxidation states within the lattice. The data suggest that Mn, Ni cosubstitution for Co in ZnCo2O4 is an efficient method to facilitate Zn‐deintercalation and enhance discharge capacity, which may provide some guidelines for designing more attractive multivalent cathodes materials.
Nitrogen‐Doped Graphene‐Supported Mixed Transition‐Metal Oxide Porous Particles to Confine Polysulfides for Lithium–Sulfur Batteries
Authors: Sun Qian , Xi Baojuan , Li Jiang‐Ying , Mao Hongzhi , Ma Xiaojian , Liang Jianwen , Feng Jinkui , Xiong Shenglin 
Published: May 2018

AbstractThe intricate charge–discharge reactions and bad conductivity nature of sulfur determine the extreme importance of cathode engineering for Li–S batteries. Herein, spinel ZnCo2O4 porous particles@N‐doped reduced graphene oxide (ZnCo2O4@N‐RGO) are prepared via the combined procedures of refluxing and hydrothermal treatment, consisting of interconnected uniform ZnCo2O4 nanocubes with an average size of 5 nm anchored on graphene nanosheets. The as‐obtained composite can act as an inimitable cathode scaffold to suppress the shuttling of polysulfides by chemical confinement of ZnCo2O4 and N‐RGO for the first time, as demonstrated by the adsorption energy of ZnCo2O4 to Li2S4 via the strong chemical bonding between Zn or Co and S. The RGO nanosheets with a relatively high specific surface area provide a good conductive network and structural stability. The introduction of doped N atoms and numerous ZnCo2O4 porous nanoparticles can inhibit the transfer of lithium polysulfides between the cathode and anode. Due to the unique structural and compositional features, the as‐obtained hybrid materials with the high sulfur loading of 71% and even 82% still deliver high specific capacity, good rate capability, and enhanced cycling stability with exceptionally high initial Coulombic efficiency, which displays a high utilization of sulfur.
Chemical Immobilization and Conversion of Active Polysulfides Directly by Copper Current Collector: A New Approach to Enabling Stable Room‐Temperature Li‐S and Na‐S Batteries
Authors: Li Peirong , Ma Lu , Wu Tianpin , Ye Hualin , Zhou Junhua , Zhao Feipeng , Han Na , Wang Yeyun , Wu Yunling , Li Yanguang , Lu Jun 
Published: May 2018

AbstractRoom‐temperature Li/Na‐S batteries are promising energy storage solutions, but unfortunately suffer from serious cycling problems rooted in their polysulfide intermediates. The conventional strategy to tackle this issue is to design host materials for trapping polysulfides via weak physical confinement and interfacial chemical interactions. Even though beneficial, their capability for the polysulfide immobilization is still limited. Herein, the unique sulfiphilic nature of metallic Cu is revisited. Upon the exposure to polysulfide in aqueous or aprotic solution, the surface sulfidization rapidly takes place, resulting in the formation of Cu2S nanoflake arrays with tunable texture. When the sulfidized Cu current collector is directly used as the sulfur‐equivalent cathode, it enables high‐performance Li/Na‐S batteries at room temperature with reasonable high sulfur loading. Specific capacities up to ≈1200 mAh g−1 for Li‐S and ≈400 mAh g−1 for Na‐S are measured when normalized to the amount of equivalent sulfur, and can be readily sustained for >1000 cycles.
Catalytic Asymmetric Conjugate Addition of Tritylthiol to Azadienes with a Bifunctional Organocatalyst
Authors: Gu Zheng , Xie Jiao‐Jiao , Jiang Guo‐Fang , Zhou Yong‐Gui 
Published: May 2018

AbstractA highly enantioselective sulfa‐Michael addition of tritylthiol to azadienes catalyzed by a bifunctional squaramide organocatalyst is described, giving the chiral aminothioethers bearing benzofuran motif with high yields and up to 94 % of enantioselectivity. Notably, the aromatization to form the benzofuran is the driving force.
Cell‐ and Tissue‐Based Proteome Profiling and Dual Imaging of Apoptosis Markers with Probes Derived from Venetoclax and Idasanutlin
Authors: Zhu Dongsheng , Guo Haijun , Chang Yu , Ni Yun , Li Lin , Zhang Zhi‐Min , Hao Piliang , Xu Yong , Ding Ke , Li Zhengqiu 
Published: May 2018

AbstractVenetoclax (ABT‐199) and idasanutlin (RG7388) are efficient anticancer drugs targeting two essential apoptosis markers, Bcl‐2 and MDM2, respectively. Recent studies have shown that the combination of these two drugs leads to remarkable enhancement of anticancer efficacy, both in vitro and in vivo. In an attempt to disclose the relationships of their protein targets, competitive affinity‐based proteome profiling coupled with bioimaging was employed to characterize their protein targets in the same cancer cell line and tumor tissue. A series of protein hits, including ITPR1, GSR, RER1, PDIA3, Apoa1, and Tnfrsf17 were simultaneously identified by pull‐down/LC–MS/MS with the two sets of affinity‐based probes. Dual imaging was successfully carried out, with the simultaneous detection of Bcl‐2 and MDM2 expression in various cancer cells. This could facilitate the novel diagnostic and therapeutic strategies of dual targeting of Bcl‐2/MDM2.
Prototyping Instruments for the Chemical Laboratory Using Inexpensive Electronic Modules
Authors: Urban Pawel L. 
Published: May 2018

AbstractOpen‐source electronics and programming can augment chemical and biomedical research. Currently, chemists can choose from a broad range of low‐cost universal electronic modules (microcontroller boards and single‐board computers) and use them to assemble working prototypes of scientific tools to address specific experimental problems and to support daily research work. The learning time can be as short as a few hours, and the required budget is often as low as 50 USD. Prototyping instruments using low‐cost electronic modules gives chemists enormous flexibility to design and construct customized instrumentation, which can reduce the delays caused by limited access to high‐end commercial platforms.
Konstruktion und Bemessung selbsttätiger Hochwassersperren aus Hochleistungsbeton
Authors: Schnell Jürgen , Maryamh Kasem 
Published: May 2018

AbstractHochleistungsbetone eröffnen völlig neue Anwendungsgebiete für mineralische Baustoffe. Bei dem Versuch, bisher etablierte Bauweisen zu substituieren, spielt neben der Erreichbarkeit wirtschaftlicher und ökologischer Vorteile auch die Freude am Ausprobieren und am Antizipieren zukünftiger Entwicklungen eine wichtige Rolle.Der mit diesem Beitrag geehrte Jubilar hat in diesem Zusammenhang unzählige eindrucksvolle Beiträge geliefert, die übrigens weit über den Einsatz neuer Werkstoffe und Materialien hinausgehen, und inspiriert zu immer neuen Anläufen.Im vorliegenden Aufsatz soll am einfachen Beispiel von selbsttätigen Hochwassersperren gezeigt werden, wie ein werkstoffgerechter Einsatz von Baustoffen neue sinnvolle Lösungen ermöglichen kann. Jederzeitige Verfügbarkeit, geringe Herstellkosten, hohe Dauerhaftigkeit und geringer Wartungsaufwand sind dabei angestrebte Zielgrößen.
A cure‐rate model for Q‐learning: Estimating an adaptive immunosuppressant treatment strategy for allogeneic hematopoietic cell transplant patients
Authors: Moodie Erica E. M. , Stephens David A. , Alam Shomoita , Zhang Mei‐Jie , Logan Brent , Arora Mukta , Spellman Stephen , Krakow Elizabeth F. 
Published: May 2018

AbstractCancers treated by transplantation are often curative, but immunosuppressive drugs are required to prevent and (if needed) to treat graft‐versus‐host disease. Estimation of an optimal adaptive treatment strategy when treatment at either one of two stages of treatment may lead to a cure has not yet been considered. Using a sample of 9563 patients treated for blood and bone cancers by allogeneic hematopoietic cell transplantation drawn from the Center for Blood and Marrow Transplant Research database, we provide a case study of a novel approach to Q‐learning for survival data in the presence of a potentially curative treatment, and demonstrate the results differ substantially from an implementation of Q‐learning that fails to account for the cure‐rate.
Genomic characterization of individuals presenting extreme phenotypes of high and low risk to develop tobacco‐induced lung cancer
Authors: Fusco Juan Pablo , Pita Guillermo , Pajares María José , Andueza Maria Pilar , Patiño‐García Ana , de‐Torres Juan P. , Gurpide Alfonso , Zulueta Javier , Alonso Rosario , Alvarez Nuria , Pio Ruben , Melero Ignacio , Sanmamed Miguel F. , Rodriguez Ruiz Maria , Gil‐Bazo Ignacio , Lopez‐Picazo Jose María , Casanova Ciro , Baz Davila Rebeca , Agudo Antonio , Lozano Maria Dolores , Gonzalez Alvaro , Sala Nuria , Ardanaz Eva , Benitez Javier , Montuenga Luis , Gonzalez‐Neira Anna , Perez‐Gracia Jose Luis 
Published: May 2018

AbstractSingle nucleotide polymorphisms (SNPs) may modulate individual susceptibility to carcinogens. We designed a genome‐wide association study to characterize individuals presenting extreme phenotypes of high and low risk to develop tobacco‐induced non‐small cell lung cancer (NSCLC), and we validated our results. We hypothesized that this strategy would enrich the frequencies of the alleles that contribute to the observed traits. We genotyped 2.37 million SNPs in 95 extreme phenotype individuals, that is: heavy smokers that either developed NSCLC at an early age (extreme cases); or did not present NSCLC at an advanced age (extreme controls), selected from a discovery set (n = 3631). We validated significant SNPs in 133 additional subjects with extreme phenotypes selected from databases including >39,000 individuals. Two SNPs were validated: rs12660420 (pcombined = 5.66 × 10−5; ORcombined = 2.80), mapping to a noncoding transcript exon of PDE10A; and rs6835978 (pcombined = 1.02 × 10−4; ORcombined = 2.57), an intronic variant in ATP10D. We assessed the relevance of both proteins in early‐stage NSCLC. PDE10A and ATP10DmRNA expressions correlated with survival in 821 stage I–II NSCLC patients (p = 0.01 and p < 0.0001). PDE10A protein expression correlated with survival in 149 patients with stage I–II NSCLC (p = 0.002). In conclusion, we validated two variants associated with extreme phenotypes of high and low risk of developing tobacco‐induced NSCLC. Our findings may allow to identify individuals presenting high and low risk to develop tobacco‐induced NSCLC and to characterize molecular mechanisms of carcinogenesis and resistance to develop NSCLC.
Growth of MoS2 Nanoflowers with Expanded Interlayer Distance onto N‐Doped Graphene for Reversible Lithium Storage
Authors: Wu Minghong , Xia Saisai , Ding Jianfeng , Zhao Bing , Jiao Yalong , Du Aijun , Zhang Haijiao 
Published: May 2018

AbstractMolybdenum disulfide (MoS2) has been widely deemed as an attractive anode candidate for rechargeable lithium‐ion batteries (LIBs) on account of its apparently high capacity and intriguing 2‐dimensional layered structure. In our work, the growth of MoS2 nanoflowers with an expanded interlayer spacing onto nitrogen‐doped reduced graphene oxide has been successfully performed by using an effective poly(vinylpyrrolidone) (PVP)‐guided assembly route. The theoretical and experimental results indicate that PVP, as a linker, is a major contribution, both in regulating the microstructure of MoS2 nanoflowers and improving the electrochemical properties of the flower‐like MoS2/N‐graphene (F‐MoS2/NG) composite. When utilized as anode materials, the as‐made F‐MoS2/NG composite shows a boosted electrochemical performance for reversible lithium storage. It delivers a high reversible capacity of 1060 mAh/g at 100 mA/g even after 150 cycles, which is much higher than 416 mAh/g of the control MoS2/G electrode. The kinetics analysis reveals that the remarkable rate capability of F‐MoS2/NG is mainly ascribed to a pseudocapacitive process, which is rendered by its unique architecture including well‐defined MoS2 nanoflowers, the doping of nitrogen onto graphene, and the enhanced synergistic effect between them.
Theoretical Investigation of the Electron‐Transfer Dynamics and Photodegradation Pathways in a Hydrogen‐Evolving Ruthenium–Palladium Photocatalyst
Authors: Staniszewska Magdalena , Kupfer Stephan , Guthmuller Julien 
Published: May 2018

AbstractTime‐dependent density functional theory calculations combined with the Marcus theory of electron transfer (ET) were applied on the molecular photocatalyst [(tbbpy)2Ru(tpphz)PdCl2]2+ in order to elucidate the light‐induced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational results show that after the initial excitation, metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are energetically accessible, but that an ET toward the catalytic center (PdCl2) from these states is a slow process, with estimated time constants above 1 ns. Instead, the calculations predict that low‐lying Pd‐centered states are efficiently populated—associated to an energy transfer toward the catalytic center. Thus, it is postulated that these states lead to the dissociation of a Cl− and are consequently responsible for the experimentally observed degradation of the catalytic center. Following dissociation, it is shown that the ET rates from the MLCT states to the charge separated states are significantly increased (i.e. 104–106 times larger). This demonstrates that alteration of the catalytic center generates efficient charge separation.
Using LICHeE and BAMSE for Reconstructing Cancer Phylogenetic Trees
Authors: Ricketts Camir , Popic Victoria , Toosi Hosein , Hajirasouliha Iman 
Published: May 2018

AbstractThe reconstruction of cancer phylogeny trees and quantifying the evolution of the disease is a challenging task. LICHeE and BAMSE are two computational tools designed and implemented recently for this purpose. They both utilize estimated variant allele fraction of somatic mutations across multiple samples to infer the most likely cancer phylogenies. This unit provides extensive guidelines for installing and running both LICHeE and BAMSE. © 2018 by John Wiley & Sons, Inc.
IR, Raman, and Vibrational Optical Activity Spectra of Methyl Glycidate in Chloroform and Water: The Clusters‐in‐a‐liquid Solvation Model
Authors: Perera Angelo Shehan , Cheramy Joseph , Merten Christian , Thomas Javix , Xu Yunjie 
Published: May 2018

AbstractSolvent effects, in particular those involving water as the solvent, are of significant interest to the chemistry and physics communities. IR, vibrational circular dichroism (VCD), Raman, and Raman optical activity (ROA) spectra of methyl glycidate in two very different solvents, namely CCl4 and water, have been measured experimentally and simulated theoretically. The observed spectra in CCl4 could be well modelled using the polarizable continuum model for the solvent, whereas the situation is much different in water. The experimental VCD spectrum of methyl glycidate in water reveals strong induced VCD signatures in the water bending region, indicating the presence of the relatively long‐lived methyl glycidate‐watern complexes. We applied the clusters‐in‐a‐liquid approach to identify the dominant methyl glycidate‐water1,2 complexes which are the long‐lived species responsible for all the spectra observed in water. We examined the influences of solvent dielectric environment and the hydrogen‐bonding interactions on the conformational distribution of methyl glycidate. The geometry optimizations, frequency calculations, IR, VCD, Raman and ROA intensity calculations were performed at the B3LYP/6‐311++G(2d,p) and aug‐cc‐pVTZ levels of theory with D3BJ dispersion correction. It is particularly satisfying to note that the clusters‐in‐a‐liquid approach has captured all main experimental features in IR, VCD, Raman and ROA spectra of methyl glycidate in water.
Photoelectrochemical Characterisation on Surface‐Inverted Black Silicon Photocathodes by Using Platinum/Palladium Co‐catalysts for Solar‐to‐Hydrogen Conversion
Authors: Halima Ahmed Farid , Zhang Xinyi , MacFarlane Douglas Robert 
Published: May 2018

AbstractBlack silicon (bSi) has recently captured research attention in photoelectrochemical (PEC) solar‐to‐hydrogen (STH) conversion devices. Because nanostructuring of silicon retains the photovoltaic attributes of the material, it also provides a range of excellent physicochemical properties, such as a vast active‐site‐rich electrochemical interface, owing to a high aspect ratio, and important light‐scattering attributes, which significantly improve photoconversion. One method to gain control over p‐type bSi interface energetics is surface inversion of the p‐type interface by phosphorus doping to introduce a shallow n+‐emitter layer, which provides a thin p–n junction at the interface of the nanostructures. Although this concept has been suggested in the literature, it has not been demonstrated experimentally for a platinum/palladium co‐catalysed bSi photocathode device for STH conversion. Herein, preliminary investigations and proof‐of‐concept studies are reported for the fabrication and PEC characterisation of surface‐inverted p‐type bSi photocathodes prepared by wet chemical etching. The PEC tests on p‐bSi|n+ photocathodes show that, for both metal nanoparticles (Pt and Pd), the catalytic activity for proton conversion is increased; this is evident from an anodic shift in the onset potentials shifts to 0.24 and 0.29 V and an increase in photocurrent by 9 and 13.8 mA cm−2, respectively, at 0 V versus a reversible hydrogen electrode, as a result of introducing the emitter layer.