bluuebunny/crossref_metadata_2025_split huggingface dataset:
Graphene Quantum Dots‐Based Advanced Electrode Materials: Design, Synthesis and Their Applications in Electrochemical Energy Storage and Electrocatalysis
Authors: Liu Wenwen , Li Matthew , Jiang Gaopeng , Li Gaoran , Zhu Jianbing , Xiao Meiling , Zhu Yanfei , Gao Rui , Yu Aiping , Feng Ming , Chen Zhongwei 
Published: June 2020

AbstractGraphene quantum dots (GQDs) have aroused great interest in the scientific community in recent years due to their unique physicochemical properties and potential applications in different fields. To date, much research has been conducted on the ingenious design and rational construction of GQDs‐based nanomaterials used as electrode materials and/or electrocatalysts. Despite these efforts, research on the efficient synthesis and application of GQDs‐based nanomaterials is still in the early stages of development and timely updates of recent research progress on new design concepts, synthetic strategies, and significant breakthroughs in GQDs‐based nanomaterials are highly desired. In light of the above, the effect of synthetic methods on the final product of the GQDs, the GQDs synthesis mechanism, and specific perspectives regarding the effect of the unique surface and structural properties of GQDs (e.g., defects, heteroatom doping, surface/edge state, size, conductivity) on the electrochemical energy‐related systems are discussed in‐depth in this review. Additionally, this review also focuses on the design of GQDs‐based composites and their applications in the fields of electrochemical energy storage (e.g., supercapacitors and batteries) and electrocatalysis (e.g., fuel cell, water splitting, CO2 reduction), along with constructive suggestions for addressing the remaining challenges in the field.
Obstetric dimensions of the female pelvis are less integrated than locomotor dimensions and show protective scaling patterns: Implications for the obstetrical dilemma
Authors: Ricklan Sarah J. , Decrausaz Sarah‐Louise , Wells Jonathan C. K. , Stock Jay T. 
Published: June 2020

AbstractObjectivesThe “obstetrical dilemma” hypothesis assumes that the modern human female pelvis serves two discrete functions: obstetrics and locomotion. We investigate whether these differing functions create observable patterns of morphological covariation and whether those patterns differ by height, weight, and age. This allows evaluation of evidence for canalization and phenotypic plasticity relevant to obstetric and locomotor function among a living female population.MethodsLandmarks (N = 86) were collected and inter‐landmark distances were calculated (N = 36) on the pelvis and proximal femur of CT scans of living women aged 20 to 90 years (M= 93) receiving a routine CT scan. Partial least squares and relative SD of eigenvalues analyses were used to evaluate integration overall and within locomotor and obstetric modules, respectively. Ordinary Least Squared regression was used to evaluate scaling relationships between inter‐landmark distances and height, weight, and age.ResultsThe obstetric pelvis was significantly less internally integrated than the locomotor pelvis. Many obstetric measurements were constrained in absolute terms relative to height; shorter women had relatively larger birth canal dimensions, and several key obstetric dimensions showed relative freedom from height. Lower weight women had some relatively larger obstetric and locomotor dimensions. Regarding age, younger women showed a few relatively larger outlet dimensions.ConclusionsThis study suggests that the obstetric pelvis and the locomotor pelvis function are morphologically distinct, with the obstetric pelvis showing relatively greater flexibility. These relationships between relative constraints support the hypothesis that the modern female pelvis shows evidence of both canalization and phenotypic plasticity in obstetric and locomotor structures.
Interlocked DNA Nanojoints for Reversible Thermal Sensing
Authors: Ma Yinzhou , Centola Mathias , Keppner Daniel , Famulok Michael 
Published: June 2020

AbstractThe ability to precisely measure and monitor temperature at high resolution at the nanoscale is an important task for better understanding the thermodynamic properties of functional entities at the nanoscale in complex systems, or at the level of a single cell. However, the development of high‐resolution and robust thermal nanosensors is challenging. The design, assembly, and characterization of a group of thermal‐responsive deoxyribonucleic acid (DNA) joints, consisting of two interlocked double‐stranded DNA (dsDNA) rings, is described. The DNA nanojoints reversibly switch between the static and mobile state at different temperatures without a special annealing process. The temperature response range of the DNA nanojoint can be easily tuned by changing the length or the sequence of the hybridized region in its structure, and because of its interlocked structure the temperature response range of the DNA nanojoint is largely unaffected by its own concentration; this contrasts with systems that consist of separated components.
A Rational Approach to Organo‐Photocatalysis: Novel Designs and Structure‐Property Relationships
Authors: Vega‐Peñaloza Alberto , Mateos Javier , Companyó Xavier , Escudero‐Casao Margarita , Dell'Amico Luca 
Published: June 2020

AbstractOrganic photocatalysts are emerging as viable and more sustainable tools than metal complexes. Recently, the field of organo‐photocatalysis has experienced an explosion in terms of applications, redesign of well‐established systems, and identification of novel scaffolds. A rational approach to the structural modification of the different photocatalysts is key to accessing unprecedented reactivity, while improving their catalytic performances. We herein discuss the concepts underpinning the scaffold modification of some of the most recently used photocatalysts and analyze how specific structural changes alter their physicochemical and redox properties.
Simplified COSMO‐SAC‐based phase equilibria predictions for extractive distillation of toluene–heptane mixtures using ionic liquids
Authors: Bairagya Priyotosh , Kundu Debashis , Banerjee Tamal 
Published: June 2020

AbstractA comparative study of isobaric Vapor‐Liquid‐Liquid Equilibria (VLLE) prediction using the COnductor like Screening MOdel Segment Activity Coefficient (COSMO‐SAC) model was performed on nine Ionic Liquids (ILs) and their extractive properties were evaluated for the separation of toluene/1‐heptane mixtures using IL‐based extractive distillation. For better insights into the IL‐hydrocarbon mixture behavior, the ILs were classified on the basis of their constituent cations, i.e. as having imidazolium moiety or pyridinium moiety. A‐priori activity coefficient calculation for each phase was performed by the COSMO‐SAC method. Compositions of liquid phases were determined by the Liquid‐Liquid flash relation of Rachford‐Rice and the vapor‐phase compositions were obtained by the modified Raoult's Law formulation. Reasonable description of phase behavior of IL‐aromatic‐aliphatic mixtures was obtained at temperatures 323 K and 363 K. The overall root mean square deviation (rmsd) considering all 104 datasets and 936 data points was found to be 6.83%, which is satisfactory given that our simplified method is also predictive in nature. For ascertaining the robustness of our algorithm, it was compared with the Genetic Algorithm (GA) based GA‐NRTL and GA‐UNIQUAC models to correlate the experimental VLLE data.
Synthesis and antidiabetic evaluation of benzimidazole‐tethered 1,2,3‐triazoles
Authors: Deswal Laxmi , Verma Vikas , Kumar Devinder , Kaushik Chander P. , Kumar Ashwani , Deswal Yogesh , Punia Suman 
Published: June 2020

AbstractSome novel benzimidazole‐tethered 1,2,3‐triazole derivatives (4a–r) were synthesized by a click reaction between 2‐substituted 1‐(prop‐2‐yn‐1‐yl)‐1H‐benzo[d]imidazole and in situ azide. The structures of the synthesized compounds were confirmed by spectroscopic studies (one‐ and two‐dimensional nuclear magnetic resonance, Fourier transform infrared, and high‐resolution mass spectra). The synthesized compounds were evaluated for their antidiabetic activity. Compounds 4a–r exhibited a good‐to‐moderate α‐amylase and α‐glucosidase inhibitory activity, with IC50 values ranging from 0.0410 to 0.0916 µmol/ml and 0.0146 to 0.0732 µmol/ml, respectively. Compounds 4e, 4g, and 4n were found to be most active. Furthermore, the binding conformation of the most active compounds was ascertained by docking studies.
A flexible hierarchical framework for improving inference in area‐referenced environmental health studies
Authors: Pirani Monica , Mason Alexina J. , Hansell Anna L. , Richardson Sylvia , Blangiardo Marta 
Published: June 2020

AbstractStudy designs where data have been aggregated by geographical areas are popular in environmental epidemiology. These studies are commonly based on administrative databases and, providing a complete spatial coverage, are particularly appealing to make inference on the entire population. However, the resulting estimates are often biased and difficult to interpret due to unmeasured confounders, which typically are not available from routinely collected data. We propose a framework to improve inference drawn from such studies exploiting information derived from individual‐level survey data. The latter are summarized in an area‐level scalar score by mimicking at ecological level the well‐known propensity score methodology. The literature on propensity score for confounding adjustment is mainly based on individual‐level studies and assumes a binary exposure variable. Here, we generalize its use to cope with area‐referenced studies characterized by a continuous exposure. Our approach is based upon Bayesian hierarchical structures specified into a two‐stage design: (i) geolocated individual‐level data from survey samples are up‐scaled at ecological level, then the latter are used to estimate a generalizedecological propensity score(EPS) in the in‐sample areas; (ii) the generalized EPS is imputed in the out‐of‐sample areas under different assumptions about the missingness mechanisms, then it is included into the ecological regression, linking the exposure of interest to the health outcome. This delivers area‐level risk estimates, which allow a fuller adjustment for confounding than traditional areal studies. The methodology is illustrated by using simulations and a case study investigating the risk of lung cancer mortality associated with nitrogen dioxide in England (UK).
Bioprocess considerations for T‐cell therapy: Investigating the impact of agitation, dissolved oxygen, and pH on T‐cell expansion and differentiation
Authors: Amini Arman , Wiegmann Vincent , Patel Hamza , Veraitch Farlan , Baganz Frank 
Published: June 2020

AbstractAdoptive T‐cell therapy (ACT) has emerged as a promising new way to treat systemic cancers such as acute lymphoblastic leukemia. However, the robustness and reproducibility of the manufacturing process remains a challenge. Here, a single‐use 24‐well microbioreactor (micro‐Matrix) was assessed for its use as a high‐throughput screening tool to investigate the effect and the interaction of different shaking speeds, dissolved oxygen (DO), and pH levels on the growth and differentiation of primary T cells in a perfusion‐mimic process. The full factorial design allowed for the generation of predictive models, which were used to find optimal culture conditions. Agitation was shown to play a fundamental role in the proliferation of T cells. A shaking speed of 200 rpm drastically improved the final viable cell concentration (VCC), while the viability was maintained above 90% throughout the cultivation. VCCs reached a maximum of 9.22 × 106 cells/ml. The distribution of CD8+ central memory T cells (TCM), was found to be largely unaffected by the shaking speed. A clear interaction between pH and DO (p < .001) was established for the cell growth and the optimal culture conditions were identified for a combination of 200 rpm, 25% DO, and pH of 7.4. The combination of microbioreactor technology and Design of Experiment methodology provides a powerful tool to rapidly gain an understanding of the design space of the T‐cell manufacturing process.
Does stakeholder engagement encourage environmental reporting? The mediating role of firm performance
Authors: Pucheta‐Martínez María Consuelo , Bel‐Oms Inmaculada , Rodrigues Lúcia Lima 
Published: June 2020

AbstractStakeholder engagement policies have become a relevant strategy in firms because they may signal to stakeholders the commitment of the firm to the stakeholder's needs and demands. In this research, we aim to examine whether firms with stakeholder engagement policies tend to disclose more environmental information. Additionally, we analyse the moderating role played by firm performance on the association between stakeholder engagement and environmental disclosure. As far as we know, previous research has not addressed these two questions. Our evidence shows that firms with stakeholder engagement policies are more likely to report environmental information, while firm performance negatively moderates the association between stakeholder engagement and environmental disclosure. These findings have implications for policymakers, firms, stakeholders and other researchers.
A single healthcare experience with Impella RP
Authors: Shekiladze Nikoloz , Condado Jose F. , Sandesara Pratik B. , Kim Jeong Hwan , Devireddy Chandan , McDaniel Michael , Babaliaros Vasilis , Samady Habib , Kumar Gautam , Jaber Wissam A. 
Published: June 2020

AbstractObjectivesTo understand the predictors of survival and indications for Impella RP in a single healthcare experience.BackgroundThe Impella RP can be used to temporarily support patients with right ventricular (RV) dysfunction after left ventricular assist device (LVAD) placement or myocardial infarction (MI). However, recent postmarket approval data have raised concerns of higher than expected mortality with this device.MethodsA retrospective chart review and analysis of all patients that underwent Impella RP placement in the Emory Healthcare system between January 2016 and December 2018 were performed. Patients were classified according to the indication.ResultsA total of 39 patients underwent Impella RP placement. Six patients were post‐LVAD, 9 were implanted for massive pulmonary embolism with persistent shock, 8 for postcardiac surgery RV failure (non‐LVAD), 11 for RV failure post‐MI, and 5 for new or worsening nonischemic cardiomyopathy. The worst survival was noted in MI‐related cardiogenic shock group and in patients who presented with cardiac arrest (3/12). All observed deaths were due to persistent refractory shock. There was no device related death. Survival improved during the last year of experience compared to the first 2 years.ConclusionThis study supports the selective use of the Impella RP, with a higher than national reported survival rate (49% vs. 28.6%). Indication appears to be an important factor determining survival.
Water Annealing of TiO2 Nanotubes for Photocatalysis Revisited
Authors: Fu Fan , Cha Gihoon , Denisov Nikita , Chen Yuyue , Zhang Yan , Schmuki Patrik 
Published: June 2020

AbstractOver the past years, so‐called water annealing of TiO2 nanotube (NT) arrays has attracted considerable attention as a tool to enhance the nanotubes’ photocatalytic properties. The present work investigates the effect of different water‐annealing treatments on TiO2 nanotubes and compares it to thermally annealed tubes. We find that the most effective water annealing is water immersion of TiO2 NT arrays at 70 °C for several days. The two main effects are i) a partial crystallization of the tubes to anatase, and ii) an etching of the tube walls that leads to a roughening of the walls and, thus, to a higher surface area. Under the best conditions, water annealing is almost as effective in providing enhanced photocatalytic AO7 degradation as a classic thermal annealing of the tubes. We, however, find that water annealed tubes – due to their only partial crystallization – do not perform well when used as photoelectrodes. For photocatalysis, most efficient is a combination of water annealing, followed by thermal annealing, which provides both a larger surface area and a high crystallinity.
Structural Features of Porous CoFe Nanocubes and Their Performance for Oxygen‐involving Energy Electrocatalysis
Authors: Jo Sujin , Noh Sunguk , Wee Kyung‐Ryang , Shim Jun Ho 
Published: June 2020

AbstractThe structural properties of CoFe composites fabricated from inexpensive Co(II) and Fe(III) precursors using a Prussian blue analogue (PBA) strategy without additional reductants were investigated. Microporous CoFe‐200 and microporous/mesoporous CoFe‐550 structures of the CoFe catalysts (CoFe‐PBA) were produced by calcination for 1 h in N2 at 200 °C or 550 °C, respectively. The electrocatalytic activities of the CoFe catalysts produced for the oxygen evolution and reduction reactions (OER/ORR) were studied in alkaline media. The OER measurements revealed the CoFe‐200 catalyst to be superior to CoFe‐PBA and CoFe‐550, and even surpass the activity of commercial Ir/C in terms of the overpotential at 10 mA cm−2 and onset potential (
). On the other hand, the ORR activity of CoFe‐550 exhibited a more positive half‐wave potential (0.837 V vs. RHE) and
(0.942 V vs. RHE) than CoFe‐200. The Tafel slope (−55.9 mV dec−1) of CoFe‐550 was lower than that of Pt/C (−77.8 mV dec−1). A comparison of CoFe‐200 and CoFe‐550 suggested that the microporosity of CoFe‐200 (average pore diameter, d≤2 nm) was beneficial in terms of the OER. In contrast, the mesoporous (d≈35.6 nm) structure of CoFe‐550 promoted the mass‐transport kinetics of oxygen through the electrode surface. CoFe nanocubes with tunable porosity are potential catalysts that can be utilized selectively for the OER and ORR.
Self‐Organization in Electrochemical Synthesis as a Methodology towards New Materials
Authors: Pinto Maria R. , Costa Gabriel F. , Machado Eduardo G. , Nagao Raphael 
Published: June 2020

AbstractInvited for this month's cover picture is the Campinas Electrochemistry Group, University of Campinas (Brazil). At the center of the covert art, the self‐organization of a super‐hero is taking place, yielding a shield and a sword that symbolizes the structured materials. This hero, yet to this point not fully complete, could have a pivotal role in a fight for a more sustainable world, as a self‐organized weapon can display unprecedented chemical properties. Read the full text of the Review at 10.1002/celc.202000065.
Synthesis of Porous Ni‐Doped CoSe2/C Nanospheres towards High‐Rate and Long‐Term Sodium‐Ion Half/Full Batteries
Authors: Fan Siwei , Li Guangda , Cai Feipeng , Yang Gai 
Published: June 2020

AbstractCarbon‐layer‐coated porous Ni‐doped CoSe2 (Ni‐CoSe2/C) nanospheres have been fabricated by a facile hydrothermal method followed by a new selenization strategy. The porous structure of Ni‐CoSe2/C is formed by the aggregation of many small particles (20–40 nm), which are not tightly packed together, but are interspersed with gaps. Moreover, the surfaces of these small particles are covered with a thin carbon layer. Ni‐CoSe2/C delivers superior rate performance (314.0 mA h g−1 at 20 A g−1), ultra‐long cycle life (316.1 mA h g−1 at 10 A g−1 after 8000 cycles), and excellent full‐cell performance (208.3 mA h g−1 at 0.5 A g−1 after 70 cycles) when used as an anode material for half/full sodium‐ion batteries. The Na storage mechanism and kinetics have been confirmed by ex situ X‐ray diffraction analysis, assessment of capacitance performance, and a galvanostatic intermittent titration technique (GITT). GITT shows that Na+ diffusion in the electrode material is a dynamic change process, which is associated with a phase transition during charge and discharge. The excellent electrochemical performance suggests that the porous Ni‐CoSe2/C nanospheres have great potential to serve as an electrode material for sodium‐ion batteries.
Cycling between Molybdenum‐Dinitrogen and ‐Nitride Complexes to Support the Reaction Pathway for Catalytic Formation of Ammonia from Dinitrogen
Authors: Arashiba Kazuya , Tanaka Hiromasa , Yoshizawa Kazunari , Nishibayashi Yoshiaki 
Published: June 2020

AbstractCycling between molybdenum(I)‐dinitrogen and molybdenum(IV)‐nitride complexes was investigated under ambient reaction conditions. A kinetic study of the second‐order reaction rate for the conversion of the molybdenum‐dinitrogen complex into the molybdenum‐nitride complex indicates that the formation of the dinitrogen‐bridged dimolybdenum complex is involved in the rate‐determining step. DFT calculations indicate that the molybdenum‐dinitrogen complex transforms into the molybdenum‐nitride complex via direct cleavage of the nitrogen‐nitrogen triple bond of the bridging dinitrogen ligand of the dinitrogen‐bridged dimolybdenum complex. The corresponding reaction of the molybdenum‐nitride complex transforming into the molybdenum‐dinitrogen complex proceeds via the ligand exchange of ammonia for dinitrogen at the dinitrogen‐bridged dimolybdenum complexes. A new modified reaction pathway has been proposed based on the findings of our experimental and theoretical results.
Isolable Diaminophosphide Boranes
Authors: Blum Markus , Dunaj Tobias , Knöller Julius A. , Feil Christoph M. , Nieger Martin , Gudat Dietrich 
Published: June 2020

AbstractMetalation of secondary diaminophosphine boranes by alkali metal amides provides a robust and selective access route to a range of metal diaminophosphide boranes M[(R2N)2P(BH3)] (M=Li, Na, K; R=alkyl, aryl) with acyclic or heterocyclic molecular backbones, whereas reduction of a chlorodiaminophosphine borane gave less satisfactory results. The metalated species were characterized in situ by NMR spectroscopy and in two cases isolated as crystalline solids. Single‐crystal XRD studies revealed the presence of salt‐like structures with strongly interacting ions. Synthetic applications of K[(R2N)2P(BH3)] were studied in reactions with a 1,2‐dichlorodisilane and CS2, which afforded either mono‐ or difunctional phosphine boranes with a rare combination of electronegative amino and electropositive functional disilanyl groups on phosphorus, or a phosphinodithioformate. Spectroscopic studies gave a first hint that removal of the borane fragment may be feasible.
One Way Traffic: Base‐to‐Backbone Hole Transfer in Nucleoside Phosphorodithioate
Authors: Kaczmarek Renata , Ward Samuel , Debnath Dipra , Jacobs Taisiya , Stark Alexander D. , Korczyński Dariusz , Kumar Anil , Sevilla Michael D. , Denisov Sergey A. , Shcherbakov Viacheslav , Pernot Pascal , Mostafavi Mehran , Dembinski Roman , Adhikary Amitava 
Published: June 2020

AbstractInvited for the cover of this issue are the groups of Roman Dembinski, Mehran Mostafavi, and Amitava Adhikary at the Polish Academy of Sciences, Université Paris‐Saclay, and Oakland University. The image depicts a doughnut as a way of illustrating the hole transfer process. Read the full text of the article at 10.1002/chem.202000247.
Synchronous bond molecular dynamics of conjugated chlorocyclopropyl alk‐yn‐enes revealed by ECD and UV–vis
Authors: Skepper Colin K. , Molinski Tadeusz F. 
Published: June 2020

AbstractChlorocyclopropanes (CCPs) conjugated to alk‐yn‐enes occur in a unique family of polyketide natural products from marine sponges. Synthesis of several optically enriched analogs of CCPs and measurement of their UV–vis spectra and electronic circular dichroism (ECD) spectra reveal unusually strong hyperconjugation that constrains and aligns the cyclopropyl C‐C bond with the π‐plane of the distal ene‐bond. This alignment imposes a barrier to rotation of at least 5.0 kcal·mol−1. Comparison of red‐shifted Cotton effects in chiral CCPs show the barrier is independent of alkene substituent and establishes an empirical rule for assignment of other CCP‐containing natural products.