bluuebunny/crossref_metadata_2025_split huggingface dataset:
A high throughput molecular screening for organic electronics via machine learning: present status and perspective
Authors: Saeki Akinori , Kranthiraja Kakaraparthi 
Published: October 2019

Abstract
Organic electronics such as organic field-effect transistors (OFET), organic light-emitting diodes (OLED), and organic photovoltaics (OPV) have flourished over the last three decades, largely due to the development of new conjugated materials. Their designs have evolved through incremental modification and stepwise inspiration by researchers; however, a complete survey of the large molecular space is experimentally intractable. Machine learning (ML), based on the rapidly growing field of artificial intelligence technology, offers high throughput material exploration that is more efficient than high-cost quantum chemical calculations. This review describes the present status and perspective of ML-based development (materials informatics) of organic electronics. Although the complexity of OFET, OLED, and OPV makes revealing their structure-property relationships difficult, a cooperative approach incorporating virtual ML, human consideration, and fast experimental screening may help to navigate growth and development in the organic electronics field.
Study on Graphite Powder as Conductive Pigments for Impressed Current Cathodic Protection System using Carbon Fiber Reinforced Polymer Anode
Authors: Wijaya Gunawan Budi , Lays David Pratama , Tanto Hongky Haodiwidjaya , Tjandra Daniel 
Published: October 2019

The use of Carbon Fiber Reinforced Polymer (CFRP), for both strengthening material and anode for Impressed Current Cathodic Protection (ICCP) system, is being investigated. The focus of this study is to develop the epoxy that has good bond strength and electrical conductivity. Graphite powder is used as conductive pigments with percentage ranges from 7.5% to 17.5%. All specimens were partially submerged in 5% NaCl solution and induced with electrical current of 10 mA/m2 and 20 mA/m2 for 30 days. An average potential increase of 200 mV was recorded using half cell potential test. The application of 30 days ICCP up to current density of 20 mA/m2 did not affect the bond strength significantly and still complies with ACI recommendation. However, graphite content of more than 15% are found to be not workable and the bond strength is greatly reduced to less than 1 MPa This study concluded that the recommended graphite powder content shall be in the range of 10% to 15%.
Multilayer PZT 95/5 Antiferroelectric Film Energy Storage Devices with Giant Power Density
Authors: Shkuratov Sergey I. , Baird Jason , Antipov Vladimir G. , Zhang Shujun , Chase Jay B. 
Published: October 2019

AbstractA new type of energy storage devices utilizing multilayer Pb(Zr0.95Ti0.05)0.98Nb0.02O3 films is studied experimentally and numerically. To release the stored energy, the multilayer ferroelectric structures are subjected to adiabatic compression perpendicular to the polarization direction. Obtained results indicate that electrical interference between layers (10–120 layers) during stress wave transit through the structures has an effect on the generated current waveforms, but no impact on the released electric charge. The multilayer films undergo a pressure‐induced phase transition to antiferroelectric phase at 1.7 GPa adiabatic compression and become completely depolarized, releasing surface screening charge with density equal to their remnant polarization. An energy density of 3 J cm−3 is successfully achieved with giant power density on the order of 2 MW cm−3, which is four orders of magnitude higher than that of any other type of energy storage device. The outputs of multilayer structures can be precisely controlled by the parameters of the ferroelectric layer and the number of layers. Multilayer film modules with a volume of 0.7 cm3 are capable of producing 2.4 kA current, not achievable in electrochemical capacitors or batteries, which will greatly enhance the miniaturization and integration requirements for emerging high‐power applications.
MXene Supported Cobalt Layered Double Hydroxide Nanocrystals: Facile Synthesis Route for a Synergistic Oxygen Evolution Reaction Electrocatalyst
Authors: Benchakar Mohamed , Bilyk Thomas , Garnero Cyril , Loupias Lola , Morais Claudia , Pacaud Jérôme , Canaff Christine , Chartier Patrick , Morisset Sophie , Guignard Nadia , Mauchamp Vincent , Célérier Stéphane , Habrioux Aurélien 
Published: October 2019

AbstractThe development of reliable electrolyzers is closely related to the development of a cost‐effective highly active and stable electrocatalysts for the oxygen evolution reaction (OER). Herein, a simple method is used to synthesize a non‐noble metal‐based electrocatalyst for OER by synergistically coupling a catalytically active cobalt layered double hydroxide (Co‐LDH) with a highly electrically conducting 2D transition metal carbide, Ti3C2Tx MXene. The synergy between these two bidimensional materials (Co‐LDH and Ti3C2Tx), evidenced by coupling electron energy loss spectroscopy and density functional theory simulations, results in superior electrocatalytic properties and makes possible having an excellent and stable oxygen evolution electrocatalyst. Moreover, the oxidative‐sensitive MXene structure is preserved during the synthesis of the composite and the formation of a well recovering Co‐LDH phase avoids the irreversible oxidation of MXene at high potential values, which may affect its conductivity. With an overpotential of ≈330 mV at a current density of 10 mA cm−2 the catalyst exhibits a higher catalytic activity toward OER than commercial IrO2 catalysts.
Soft and Condensed Nanoparticles and Nanoformulations for Cancer Drug Delivery and Repurpose
Authors: Yang Wen , Veroniaina Hanitrarimalala , Qi Xiaole , Chen Pengyu , Li Feng , Ke Pu Chun 
Published: October 2019

AbstractDrug repurpose or reposition has been recently recognized as a high‐performance strategy for developing therapeutic agents for cancer treatment. This approach can significantly reduce the risk of failure, shorten R&D time, and minimize cost and regulatory obstacles. Nanotechnology‐based delivery systems have been extensively investigated in cancer therapy due to their remarkable ability to overcome drug delivery challenges, enhance tumor specific targeting, and reduce toxic side effects. With increasing knowledge accumulated over the past decades, nanoparticle formulation and delivery have opened up a new avenue for repurposing drugs and demonstrated promising results in advanced cancer therapy. In this review, recent developments in nano‐delivery and formulation systems based on soft (i.e., DNA nanocages, nanogels, and dendrimers) and condensed (i.e., noble metal nanoparticles and metal–organic frameworks) nanomaterials, as well as their theranostic applications in drug repurpose against cancer are summarized.
Ruddlesden–Popper Perovskites: Synthesis and Optical Properties for Optoelectronic Applications
Authors: Gao Xupeng , Zhang Xiangtong , Yin Wenxu , Wang Hua , Hu Yue , Zhang Qingbo , Shi Zhifeng , Colvin Vicki L. , Yu William W. , Zhang Yu 
Published: October 2019

AbstractRuddlesden–Popper perovskites with a formula of (A′)2(A)n−1BnX3n+1 have recently gained widespread interest as candidates for the next generation of optoelectronic devices. The variations of organic cation, metal halide, and the number of layers in the structure lead to the change of crystal structures and properties for different optoelectronic applications. Herein, the different synthetic methods for 2D perovskite crystals and thin films are summarized and compared. The optoelectronic properties and the charge transfer process in the devices are also delved, in particular, for light‐emitting diodes and solar cells.
Dispersion in steady and time‐oscillatory flows through an eccentric annulus
Authors: Chu Henry C. W. , Garoff Stephen , Tilton Robert D. , Khair Aditya S. 
Published: October 2019

AbstractA multiple‐scale perturbation is conducted to derive an averaged equation for predicting the longtime solute transport in an eccentric annulus in which the uniaxial flow may oscillate periodically in time. A proof for the positiveness of the dispersivity is presented, implying that over a cycle of oscillation a solute cloud always broadens. For a steady flow driven by a fixed pressure gradient, increasing the eccentricity and annulus size gives rise to stronger dispersion. This relationship holds when the flow becomes unsteady. In the limit of slow oscillation, dispersion due to an oscillatory flow asymptotes to one‐half of that by a steady flow. Increasing the oscillation frequency leads to a two‐step decay of the dispersivity. The maximum dispersion in an oscillatory flow can be achieved in the limit of slow oscillation and large eccentricity, where dispersion can be O(103) times larger than that in an otherwise concentric annulus.
Turning the Tap: Conformational Control of Quantum Interference to Modulate Single‐Molecule Conductance
Authors: Jiang Feng , Trupp Douglas I. , Algethami Norah , Zheng Haining , He Wenxiang , Alqorashi Afaf , Zhu Chenxu , Tang Chun , Li Ruihao , Liu Junyang , Sadeghi Hatef , Shi Jia , Davidson Ross , Korb Marcus , Sobolev Alexandre N. , Naher Masnun , Sangtarash Sara , Low Paul J. , Hong Wenjing , Lambert Colin J. 
Published: October 2019

AbstractTogether with the more intuitive and commonly recognized conductance mechanisms of charge‐hopping and tunneling, quantum‐interference (QI) phenomena have been identified as important factors affecting charge transport through molecules. Consequently, establishing simple and flexible molecular‐design strategies to understand, control, and exploit QI in molecular junctions poses an exciting challenge. Here we demonstrate that destructive quantum interference (DQI) inmeta‐substituted phenylene ethylene‐type oligomers (m‐OPE) can be tuned by changing the position and conformation of methoxy (OMe) substituents at the central phenylene ring. These substituents play the role of molecular‐scale taps, which can be switched on or off to control the current flow through a molecule. Our experimental results conclusively verify recently postulated magic‐ratio and orbital‐product rules, and highlight a novel chemical design strategy for tuning and gating DQI features to create single‐molecule devices with desirable electronic functions.
Inversion externer asymmetrischer Induktion durch selektive Energietransfer‐Katalyse: Strategie zu β‐chiralen Phosphonat‐Antipoden
Authors: Onneken Carina , Bussmann Kathrin , Gilmour Ryan 
Published: October 2019

AbstractDie enantiodivergente, katalytische Reduktion aktivierter Alkene überträgt stereochemische Informationen des chiralen Katalysators auf prochirale Substrate. Diese einflussreiche Strategie leidet häufig unter mangelnder Verfügbarkeit beider Katalysatorenantiomere. In dieser Studie wird die stereodivergente Hydrierung α,β‐ungesättigter Phosphonate mit nur einem einzelnen Enantiomer des Katalysators zur Herstellung von R‐ und S‐konfigurierten Phosphonaten mit entgegengesetzter Selektivität beschrieben. Dabei wird die Enantiodivergenz durch die Entwicklung einer einfachen E→Z‐Isomerisierung unter Verwendung von Anthracen als günstigem, organischem Photosensibilisator auf der Substratebene reguliert. Neben dem eigenen synthetischen Nutzen ermöglicht dieser Prozess eine darauffolgende stereospezifische, RhI‐katalysierte Hydrierung, mittels derer beide Produktenantiomere unter Verwendung des S‐Liganden hergestellt werden (bis zu 1:99 e.r.). Die Strategie übertrifft die mit dem E‐Substrat und R‐Liganden erhaltenen Selektivitäten.
Nucleation and Growth of Amino Acid and Peptide Supramolecular Polymers through Liquid–Liquid Phase Separation
Authors: Yuan Chengqian , Levin Aviad , Chen Wei , Xing Ruirui , Zou Qianli , Herling Therese W. , Challa Pavan Kumar , Knowles Tuomas P. J. , Yan Xuehai 
Published: October 2019

AbstractThe transition of peptides and proteins from the solution phase into fibrillar structures is a general phenomenon encountered in functional and aberrant biology and is increasingly exploited in soft materials science. However, the fundamental molecular events underpinning the early stages of their assembly and subsequent growth have remained challenging to elucidate. Here, we show that liquid–liquid phase separation into solute‐rich and solute‐poor phases is a fundamental step leading to the nucleation of supramolecular nanofibrils from molecular building blocks, including peptides and even amphiphilic amino acids. The solute‐rich liquid droplets act as nucleation sites, allowing the formation of thermodynamically favorable nanofibrils following Ostwald's step rule. The transition from solution to liquid droplets is entropy driven while the transition from liquid droplets to nanofibrils is mediated by enthalpic interactions and characterized by structural reorganization. These findings shed light on how the nucleation barrier toward the formation of solid phases can be lowered through a kinetic mechanism which proceeds through a metastable liquid phase.
Inverting External Asymmetric Induction via Selective Energy Transfer Catalysis: A Strategy to β‐Chiral Phosphonate Antipodes
Authors: Onneken Carina , Bussmann Kathrin , Gilmour Ryan 
Published: October 2019

AbstractEnantiodivergent, catalytic reduction of activated alkenes relays stereochemical information encoded in the antipodal chiral catalysts to the pro‐chiral substrate. Although powerful, the strategy remains vulnerable to costs and availability of sourcing both catalyst enantiomers. Herein, a stereodivergent hydrogenation of α,β‐unsaturated phosphonates is disclosed using a single enantiomer of the catalyst. This enables generation of the R‐ or S‐configured β‐chiral phosphonate with equal and opposite selectivity. Enantiodivergence is regulated at the substrate level through the development of a facile E → Z isomerisation. This has been enabled for the first time by selective energy transfer catalysis using anthracene as an inexpensive organic photosensitiser. Synthetically valuable in its own right, this process enables subsequent RhI‐mediated stereospecific hydrogenation to generate both enantiomers of the product using only the S‐catalyst (up to 99:1 and 3:97 e.r.). This strategy out‐competes the selectivities observed with the E‐substrate and the R‐catalyst.
Freeing the Polarons to Facilitate Charge Transport in BiVO4 from Oxygen Vacancies with an Oxidative 2D Precursor
Authors: Qiu Weitao , Xiao Shuang , Ke Jingwen , Wang Zheng , Tang Songtao , Zhang Kai , Qian Wei , Huang Yongchao , Huang Duan , Tong Yexiang , Yang Shihe 
Published: October 2019

AbstractThe BiVO4 photoelectrochemical (PEC) electrode in tandem with a photovoltaic (PV) cell has shown great potential to become a compact and cost‐efficient device for solar hydrogen generation. However, the PEC part is still facing problems such as the poor charge transport efficiency owing to the drag of oxygen vacancy bound polarons. In the present work, to effectively suppress oxygen vacancy formation, a new route has been developed to synthesize BiVO4 photoanodes by using a highly oxidative two‐dimensional (2D) precursor, bismuth oxyiodate (BiOIO3), as an internal oxidant. With the reduced defects, namely the oxygen vacancies, the bound polarons were released, enabling a fast charge transport inside BiVO4 and doubling the performance in tandem devices based on the oxygen vacancy eliminated BiVO4. This work is a new avenue for elaborately designing the precursor and breaking the limitation of charge transport for highly efficient PEC‐PV solar fuel devices.
Transcriptome analysis of two radiated Cycas species and the subsequent species delimitation of the Cycas taiwaniana complex
Authors: Wang Xin‐Hui , Wu Wei , Jian Shu‐Guang 
Published: October 2019

PremiseCycas is an important gymnosperm genus, and the most diverse of all cycad genera. The C. taiwaniana complex of species are morphologically similar and difficult to distinguish due to a lack of genomic resources.MethodsWe characterized the transcriptomes of two closely related and endangered Cycas species endemic to Hainan, China: C. hainanensis and C. changjiangensis. Three single‐copy nuclear genes in the C. taiwaniana complex were sequenced based on these transcriptomes, enabling us to evaluate the species boundaries using the multispecies coalescent method implemented in the Bayesian Phylogenetics and Phylogeography program.ResultsWe obtained 68,184 and 81,561 unigenes for C. changjiangensis and C. hainanensis, respectively. We identified six positively selected genes that are mainly involved in stimulus responses, suggesting that environmental adaptation may have played an important role in the relatively recent divergence of these species. The similar KS distribution peaks at 1.0 observed for the paralogs in the two species indicate a common whole‐genome duplication event. Our species delimitation analysis indicated that the C. taiwaniana complex consists of three distinct species, which correspond to the previously reported morphological differences.DiscussionOur study provides valuable genetic resources for Cycas species and guidance for the taxonomic treatment of the C. taiwaniana complex, as well as new insights into evolution of species within Cycas.
Revealing Complex Ecological Dynamics via Symbolic Regression
Authors: Chen Yize , Angulo Marco Tulio , Liu Yang‐Yu 
Published: October 2019

AbstractUnderstanding the dynamics of complex ecosystems is a necessary step to maintain and control them. Yet, reverse‐engineering ecological dynamics remains challenging largely due to the very broad class of dynamics that ecosystems may take. Here, this challenge is tackled through symbolic regression, a machine learning method that automatically reverse‐engineers both the model structure and parameters from temporal data. How combining symbolic regression with a “dictionary” of possible ecological functional responses opens the door to correctly reverse‐engineering ecosystem dynamics, even in the case of poorly informative data, is shown. This strategy is validated using both synthetic and experimental data, and it is found that this strategy is promising for the systematic modeling of complex ecological systems.
Supratentorial infarcts accompanying hiccup
Authors: Itabashi Ryo , Endo Kaoru , Saito Takuya , Fukuma Kazuki , Yazawa Yukako 
Published: October 2019

AbstractBackgroundsThe main culprit lesion causing hiccup in patients with ischemic stroke is thought to involve the medulla oblongata, but some cases of hiccups caused by damage to the supratentorial cortex have been reported. The present study aimed to address the clinical and radiological characteristics of acute stroke patients accompanied by hiccups caused by supratentorial lesions.MethodWe retrospectively studied 5,309 consecutive patients with acute ischemic stroke or transient ischemic attack who were admitted to our institute within 7 days after onset between April 2006 and September 2017. We searched for the term “hiccup” in prospectively collected descriptive datasets and analyzed associations between hiccup and clinical and radiological findings, with particular focus on patients with supratentorial lesions.ResultsWe finally selected 16 stroke patients accompanied by hiccup. Nine patients had infarcts in the lateral medulla oblongata, and others had supratentorial infarcts (three patients with cortical infarcts, four patients with subcortical infarcts). Moreover, the right hemisphere was frequently damaged in this series (6/7, 86%).ConclusionsHiccup could be caused by supratentorial infarcts including the insular cortex, temporal lobe, and subcortex.
Green supply chain management: Pressures, practices, and performance—An integrative literature review
Authors: Balon Virendra 
Published: October 2019

AbstractThe evolution of supply chain management, such as green supply chain and sustainable supply chain implementation in the industry, has been a great momentum over the past two decades, particularly from the mid of third industrial revolution to the current fourth industrial revolution. Given this interest, engineering and management scholars have examined various concepts and theoretical developments of green supply chain management (GSCM), especially during the past decade. The purpose of this paper, therefore, is to critically review the extant literature on pressures, practices, and performance of GSCM. The paper surveyed more than 150 research articles published in high‐impact refereed academic journals. The review synthesis has been discussed through GSCM pressures (government rules and regulations, corporate social responsibility, investment recovery, and green market), GSCM practices (eco‐design, internal environmental management, waste management, green purchasing aspect, quality, and product recovery), and GSCM performance (financial, operational, and environmental). Bibliometric results were presented, including the types of sources, year‐wise publications, country‐wise output, journal‐wise output, and top contributors in GSCM research.
Upregulation of nuclear‐enriched abundant transcript 1 confers oxaliplatin resistance to gastric cancer
Authors: Li Yunsong , Peng Chunwei , Fang Changyi , Huang Kai 
Published: October 2019

AbstractThe present study aims to investigate the roles of nuclear‐enriched abundant transcript 1 (NEAT1) in the regulation of oxaliplatin resistance to gastric cancer (GC). Oxaliplatin‐resistant cell lines were constructed using stepwise selection. NEAT1 knockdown and overexpression of NEAT1 were performed. The 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyl tetrazolium bromide (MTT) and colony formation assays were used to evaluate cell proliferation. Propidium iodide (PI) and annexin V staining were used to evaluate cell apoptosis. A dual‐luciferase reporter assay was used to evaluate the molecular interactions. Quantitative polymerase chain reaction (qPCR) was used to determine messenger RNA (mRNA) expression. Western blotting was used to determine the protein expression. Kaplan–Meier's analysis was performed to evaluate the relationship between NEAT1 and poor prognosis in GC. NEAT1 was upregulated in oxaliplatin‐resistant GC cells and associated with poor prognosis in GC patients. NEAT1 knockdown suppressed oxaliplatin resistance, whereas overexpression of NEAT1 induced oxaliplatin resistance. In addition, the expressions of NEAT1 were negatively associated with miR‐26 expressions. Overexpression of NEAT1 attenuated the inhibitory effects of miR‐26 on the enhancer of zeste homolog 2 (EZH2). The roles of NEAT1 in the regulation of oxaliplatin resistance to GC are in part by ameliorating the inhibitory effect of miR‐26 on EZH2.
Humidity—A Powerful Tool to Customize the Physical Properties of Molecular Magnets
Authors: Stefańczyk Olaf , Ohkoshi Shin‐ichi 
Published: October 2019

AbstractSince the dawn of the century, people have been fascinated by the mysterious force that draws two pieces of lodestone (magnetite, Fe3O4) to each other as well as by property of stilbite (natural zeolite, NaCa4[Si27Al9O72]⋅28 H2O) to generate huge amounts of steam by rapidly heating the material. Nowadays, we know the first effect is addressed by magnetic attraction whereas the second one is related to the reversible sorption/desorption of water from humid air inside porous materials. For a long time, it was thought that these two, at first glance, were disjunctive properties that cannot be combined into one material. Nevertheless, the scientists have once again proved that there are no impossible things. Based on the discovery of the first molecular magnets, the idea to combine magnetic properties with other functionalities such as porosity gained great consideration by scientists from different research fields. Very soon, we witnessed numerous reports of novel multifunctional materials among which we can distinguish humidity‐responsive magnets. In this manuscript, the most outstanding results for such systems working at normal temperature and pressure (NTP) will be presented to motivate in‐depth research on this topic.