bluuebunny/crossref_metadata_2025_split huggingface dataset:
Solvation‐Induced Changes in the Mechanism of Alcohol Oxidation at Gold/Titania Nanocatalysts in the Aqueous Phase versus Gas Phase
Authors: Muñoz‐Santiburcio Daniel , Farnesi Camellone Matteo , Marx Dominik 
Published: January 2018

AbstractGold/titania catalysts are widely used for key reactions, notably including the selective oxidation of alcohols in the liquid phase. Our large‐scale ab initio simulations disclose that the liquid‐phase reaction mechanism is distinctly different from that in the gas phase because of active participation of water molecules. While concerted charge transfers related to O2 splitting and abstraction of both protonic and hydridic hydrogens are enforced under dry conditions, stepwise charge transfer is preferred in the condensed phase. Dissociation of reactive water molecules and subsequent Grotthuss migration of protonic defects, H+(aq), allows for such a decoupling of the oxidation process, both in time and space. It is expected that these observations are paradigmatic for heterogeneous catalysis in aqueous phases.
Biological contour, molecular docking and antiproliferative studies of DNA targeted histidine based transition metal(II) complexes: Invention and its depiction
Authors: Arunadevi Alagarraj , Raman Natarajan 
Published: January 2018

A novel series of histidine derived transition metal complexes were synthesized and characterized by multispectral techniques such as UV‐Vis., FT IR, EPR, NMR, ESI‐mass analysis and other physico‐chemical methods like elemental analysis, molar conductivity, magnetic susceptibility. The synthesized compounds were attempted for their biological prospective. The biological studies involved are DNA interaction (binding and damage), antimicrobial, antioxidant, antiproliferative and molecular docking. DNA interaction studies were carried out with the help of UV‐Vis absorption titration, viscosity measurement and cyclic voltammetric techniques which revealed that the synthesized compounds could interact with CT‐DNA through intercalative binding mode. A gel electrophoresis assay demonstrated the ability of complexes to cleave the supercoiled pUC18 DNA. The antioxidant property shows that the metal complexes have preferable ability to scavenge hydroxyl radical than the ligand. Moreover, the antimicrobial assay indicates that these complexes are good antimicrobial agents against various pathogens. Furthermore, the in vitro antiproliferative activities of the complexes were examined on HeLa, Hep G2 and NIH 3 T3 cell lines using an MTT assay. The morphological changes were investigated using Hoechst 33258 staining apoptosis assay. In addition, molecular docking studies were executed to considerate the nature of binding of the synthesized complexes with protein and DNA.
Enhanced adhesion force based on microphase separation induced by complexation of ferric ions and polyurethane matrix
Authors: Li Xie , Li Wei , Wang Xiaolin , Guo Heling , Wang Rongjie , Guo Xuhong , Li Cuihua , Jia Xin 
Published: January 2018

ABSTRACTWaterborne polyurethane elastomer (WPU) has been widely used as a glue, but it still has some drawbacks, including a long cure time and weak adhesive force. In order to overcome these drawbacks, a new composite [PU/ferric ion complexation (Fe/PU)] with high adhesive strength was successfully prepared using ferric ion (Fe3+) as a complexing agent. Fourier transform infrared spectroscopy, differential scanning calorimetry, dynamic mechanical analysis, and tensile testing were used to characterize the chemical structure and mechanical properties of the as‐obtained composites. Introduction of the ferric ion induces a certain degree of microphase separation, resulting in better mechanical strength and interfacial adhesion. The mechanical properties of the PU composite with ferric ions are higher than that of pure PU. The adhesive strength of the 25%‐Fe/PU composite is 32.46 ± 3.1 MPa, exhibiting superior adhesive strength. The tensile strength was enhanced 34%, and the elongation was enhanced 23.6% compared to pure PU. Furthermore, the Fe/PU composite, coordinated with ferric ions, exhibits an enhanced storage modulus and reduced loss coefficient compared to PU. We can foresee that Fe/PU composites will play an important role in the building and engineering areas. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 46069.
Alkylation‐, Heating‐, and Doping‐Induced Emission Enhancement of a Polyaromatic Tube in the Solid State
Authors: Kuroda Kiyonori , Otsuki Masafumi , Yazaki Kohei , Sei Yoshihisa , Akita Munetaka , Yoshizawa Michito 
Published: January 2018

AbstractA polyaromatic tube with a subnanometer‐sized cavity was efficiently prepared on a gram‐scale through the stereo‐controlled cyclotrimerization of a diphenylanthracene derivative as a key step. The facile exterior alkylation of the polyaromatic framework leads to a moderately fluorescent tube (R=‐OC10H21; ΦF=20 %) in the solid state. The emission intensity of the solid‐state alkyl‐substituted tube is remarkably enhanced upon heating (up to 1.6 times, ΦF=31 %) as well as doping with fluorescent dyes (up to 4.2 times, ΦF=83 %) through efficient energy transfer.
Impact of pre‐procedural hyponatremia on clinical outcomes after transcatheter aortic valve replacement: A propensity‐matched analysis
Authors: Kagase Ai , Yamamoto Masanori , Shimura Tetsuro , Kodama Atsuko , Kano Seiji , Koyama Yutaka , Tada Norio , Naganuma Toru , Araki Motoharu , Yamanaka Futoshi , Shirai Shinichi , Watanabe Yusuke , Hayashida Kentaro 
Published: January 2018

AbstractBackgroundHyponatremia is associated with the increased risk of early and late mortality in patients with cardiac disease. This study aimed to assess the prognostic value of hyponatremia in patients who had undergone transcatheter aortic valve replacement (TAVR).MethodsWe investigated 1,215 consecutive patients (mean age: 84.4 ± 5.0 years) who underwent TAVR using data from the Optimized CathEter vAlvular iNtervention (OCEAN)‐TAVR Japanese multicenter registry. Hyponatremia was defined as a serum sodium value less than 135 mEq/L. The baseline characteristics, procedural outcomes, all‐cause, cardiovascular, and non‐cardiovascular mortality were compared between patients with hyponatremia (n = 106, 8.7%) and without hyponatremia (n = 1,109, 91.3%). A propensity‐matching analysis was used to adjust for the non‐uniform patient characteristics.ResultsDifferences in the baseline characteristics were observed between the two groups regarding the prevalence of pulmonary disease (37.7% vs. 28.9%, P = 0.04) and the performance of non‐elective TAVR (10.4% vs. 4.2%, P = 0.01), although these were minimized in the matched model. The 30‐day mortality rates differed between the two groups (7.6% vs. 1.4%, P < 0.001). During a mean follow‐up of 330 days, the all‐cause and cardiovascular mid‐term mortality were higher in the hyponatremia group than in the non‐hyponatremia group (log‐rank test: P = 0.0047, and P < 0.001, respectively). The three findings above were not attenuated in the propensity‐matched model (P < 0.001, P = 0.0044, and P = 0.014, respectively). In contrast, there was no difference in non‐cardiovascular mortality between the two groups in both the overall and matched model (P = 0.40 and P = 0.13, respectively).ConclusionsPre‐procedural hyponatremia may be a useful marker for predicting early and mid‐term clinical outcomes after TAVR.
Hemolytic anemia due to native valve subacute endocarditis with Actinomyces israelii infection
Authors: Toom Sudhamshi , Xu Yiqing 
Published: January 2018

Key Clinical MessageThis case highlights the importance of considering infectious etiology in the management of hemolytic anemia. Hemolytic anemia associated with infectious endocarditis is rare. Actinomyces endocarditis is a rare occurrence and is very challenging to diagnose given the challenges to culture the organism.
Right extrapleural completion pneumonectomy for fibrocavitary nontuberculous mycobacterial lung disease
Authors: Yamanashi Keiji , Okumura Norihito , Honda Yohei , Matsuoka Tomoaki 
Published: January 2018

Key Clinical MessageWe report a case of a 76‐year‐old man with fibrocavitary nontuberculous mycobacterial (FC‐NTM) lung disease, who was successfully treated with right extrapleural completion pneumonectomy. Right extrapleural completion pneumonectomy with careful coverage of the bronchial stump might be effective in patients with FC‐NTM lung disease.
Calcium‐Responsive Liposomes via a Synthetic Lipid Switch
Authors: Lou Jinchao , Carr Adam J. , Watson Alexa J. , Mattern‐Schain Samuel I. , Best Michael D. 
Published: January 2018

AbstractLiposomal drug delivery would benefit from enhanced control over content release. Here, we report a novel avenue for triggering release driven by chemical composition using liposomes sensitized to calcium—a target chosen due to its key roles in biology and disease. To demonstrate this principle, we synthesized calcium‐responsive lipid switch 1, designed to undergo conformational changes upon calcium binding. The conformational change perturbs membrane integrity, thereby promoting cargo release. This was shown through fluorescence‐based release assays via dose‐dependent response depending on the percentage of 1 in liposomes, with minimal background leakage in controls. DLS experiments indicated dramatic changes in particle size upon treatment of liposomes containing 1 with calcium. In a comparison of ten naturally occurring metal cations, calcium provided the greatest release. Finally, STEM images showed significant changes in liposome morphology upon treatment of liposomes containing 1 with calcium. These results showcase lipid switches driven by molecular recognition principles as an exciting avenue for controlling membrane properties.
Cyclodextrin‐Sandwiched Hexaphyrin Hybrids: Side‐to‐Side Cavity Coupling Switched by a Temperature‐ and Redox‐Responsive Central Device
Authors: Ménand Mickaël , Sollogoub Matthieu , Boitrel Bernard , Le Gac Stéphane 
Published: January 2018

AbstractAccess to allosteric enzyme mimics that ideally associate communicating compartments for catalysis and regulation is still challenging. Whereas a sandwich “cavity–catalyst–cavity” approach, developed mainly with cyclodextrins and porphyrins, appears promising, its counterpart with hexaphyrins featuring rich conformation, aromaticity, and coordination behavior has not been prospected at all. We thus developed sandwich hybrids made of two cyclodextrins triply linked on each side of a hexaphyrin. The latter displays switchable oxidation states with interconvertible conformations (28π antiaromatic and 26π aromatic, each adopting rectangular and dumbbell forms). These four states are connected by two orthogonal switches under redox [aromaticity] and thermal [shape] control. This leads to twin compartmentalized confined spaces either locked or unlocked depending on the conformation of the hexaphyrin, and the reversibility of the lock↔unlock transition relies on the aromaticity of the hexaphyrin. The sandwiched heteroannulene thus behaves as an unprecedented dual‐responsive double‐latched device. Such hybrid systems open interesting perspectives in the allosteric regulation of receptors, catalysts, and machineries.
Three‐Component Domino Knoevenagel/Vinylogous Michael Reaction: Entry to Challenging o‐Terphenyls
Authors: Grau Dominik , Grau Benedikt W. , Hampel Frank , Tsogoeva Svetlana B. 
Published: January 2018

AbstractAn unprecedented organocatalytic three‐component domino Knoevenagel/vinylogous Michael reaction starting from simple enolizable aldehydes, malononitrile, and nitroolefins is reported. This facile two‐step domino process provides a straightforward stereoselective route to multifunctional vinyl malononitrile products (up to 82 % yield, 85:15 d.r.) containing a nitroalkane moiety, and contributes to the development of sustainability and atom economy. The application of the obtained domino products for synthesis of highly functionalized o‐terphenyls (of high interest for materials science and medicinal chemistry) through subsequent new three‐step domino reaction involving cyclization–tautomerization–aromatization steps, has been demonstrated.
Multicomponent lattice Boltzmann model for simulation of phase change with heat transfer
Authors: Liu Fu‐Min , Wang An‐Lin , Fu Zhen‐Sheng 
Published: January 2018

AbstractA multicomponent lattice Boltzmann model for simulation of phase change with heat transfer is proposed in this paper. The model combines a thermal single‐component phase change model with a multicomponent model, and the two models are verified separately. The combined model is used to simulate the phase change process of one component in multicomponent fluid with heat transfer. The phase change of a static droplet wrapped in another component and the phase change of fluid flowing into another component with gravity effect are solved numerically based on the proposed model. The ratio of density before and after phase change in the simulation is close to 10. Distribution of temperature field and flow field during phase transition is discussed. Simulation results also show the influence of specific heat capacity on the phase change rate.
Synthesis of N‐Substituted Iminosugar Derivatives and Evaluation of Their Immunosuppressive Activities
Authors: Lv Zhuo , Song Chengcheng , Niu Youhong , Li Qin , Ye Xin‐Shan 
Published: January 2018

AbstractIt is important to find more effective and safer immunosuppressants, because clinically used immunosuppressive agents have significant side effects. A series of N‐substituted iminosugar derivatives were designed and synthesized, and their immunosuppressive effects were evaluated by the CCK‐8 assay. The results revealed that iminosugars 10 e and 10 i, that is, (3R,4S)‐1‐(4‐heptyloxylphenylethyl)pyrrolidine‐3,4‐diol and (3R,4S)‐1‐[2‐(2‐chloro‐4‐(p‐tolylthio)‐phenyl‐1‐yl)ethyl]pyrrolidine‐3,4‐diol, respectively, exhibited the strongest inhibitory effects on mouse splenocyte proliferation (IC50=2.16 and 2.48 μm, respectively), whereas the iminosugars containing an amide group near the hydrophilic head (compounds 10 j–n) exhibited no inhibitory effects. Further studies revealed that the inhibitory effects on splenocyte proliferation may have come from the suppression of both IFN‐γ and IL‐4 cytokines. Our results suggest that synthetic iminosugars, especially compounds 10 e and 10 i, hold potential as immunosuppressive agents.
Thalamo‐cortical projections to the macaque superior parietal lobule areas PEc and PE
Authors: Impieri Daniele , Gamberini Michela , Passarelli Lauretta , Rosa Marcello G. P. , Galletti Claudio 
Published: January 2018

AbstractThe exposed surface of the superior parietal lobule in macaque brain contains two architectonically defined areas named PEc and PE. The aim of the present study is the characterization of thalamic afferents of these two areas. For this purpose, retrograde neuronal tracers were injected, or placed in crystal form, in areas PEc and PE. We found that the two areas show a similar pattern of thalamic inputs, mainly originating from Lateral Posterior (LP), Pulvinar (Pul), Ventral Posterior Lateral (VPL), and Ventral Lateral (VL) nuclei, all structures known to be involved in visual, somatosensory, and/or sensorimotor processing. Minor afferents were observed from the Centromedian/Parafascicular complex (CM/PF), Central Lateral (CL), Ventral Anterior (VA), and Medial Dorsal (MD) nuclei. LP and VL were more strongly connected to PEc than to PE, while the other main thalamic inputs to the two areas showed slight differences in strength. The part of the Pul mostly connected with areas PEc and PE was the Medial Pul. No labeled cells were found in the retinotopically organized Lateral and Inferior Pul. In the somatotopically organized VPL and VL nuclei, labeled neurons were mainly found in regions likely to correspond to the trunk and limb representations (in particular the legs). These findings are in line with the sensory‐motor nature of areas PEc and PE, and with their putative functional roles, being them suggested to be involved in the preparation and control of limb interaction with the environment, and in locomotion.
Theoretical Studies of Singlet Fission: Searching for Materials and Exploring Mechanisms
Authors: Japahuge Achini , Zeng Tao 
Published: January 2018

AbstractIn this Review article, a survey is given for theoretical studies in the subject of singlet fission. Singlet fission converts one singlet exciton to two triplet excitons. With the doubled number of excitons and the longer lifetime of the triplets, singlet fission provides an avenue to improve the photoelectric conversion efficiency in organic photovoltaic devices. It has been a subject of intense research in the past decade. Theoretical studies play an essential role in understanding singlet fission. This article presents a Review of theoretical studies in singlet fission since 2006, the year when the research interest in this subject was reignited. Both electronic structure and dynamics studies are covered. Electronic structure studies provide guidelines for designing singlet fission chromophores and insights into the couplings between single‐ and multi‐excitonic states. The latter provides fundamental knowledge for engineering interchromophore conformations to enhance the fission efficiency. Dynamics studies reveal the importance of vibronic couplings in singlet fission.
Positive diversity‐functioning relationships in model communities of methanotrophic bacteria
Authors: Schnyder Elvira , Bodelier Paul L. E. , Hartmann Martin , Henneberger Ruth , Niklaus Pascal A. 
Published: January 2018

AbstractBiodiversity enhances ecosystem functions such as biomass production and nutrient cycling. Although the majority of the terrestrial biodiversity is hidden in soils, very little is known about the importance of the diversity of microbial communities for soil functioning. Here, we tested effects of biodiversity on the functioning of methanotrophs, a specialized group of soil bacteria that plays a key role in mediating greenhouse gas emissions from soils. Using pure strains of methanotrophic bacteria, we assembled artificial communities of different diversity levels, with which we inoculated sterile soil microcosms. To assess the functioning of these communities, we measured methane oxidation by gas chromatography throughout the experiment and determined changes in community composition and community size at several time points by quantitative PCR and sequencing. We demonstrate that microbial diversity had a positive overyielding effect on methane oxidation, in particular at the beginning of the experiment. This higher assimilation of CH4 at high diversity translated into increased growth and significantly larger communities towards the end of the study. The overyielding of mixtures with respect to CH4 consumption and community size were positively correlated. The temporal CH4 consumption profiles of strain monocultures differed, raising the possibility that temporal complementarity of component strains drove the observed community‐level strain richness effects; however, the community niche metric we derived from the temporal activity profiles did not explain the observed strain richness effect. The strain richness effect also was unrelated to both the phylogenetic and functional trait diversity of mixed communities. Overall, our results suggest that positive biodiversity–ecosystem‐function relationships show similar patterns across different scales and may be widespread in nature. Additionally, biodiversity is probably also important in natural methanotrophic communities for the ecosystem function methane oxidation. Therefore, maintaining soil conditions that support a high diversity of methanotrophs may help to reduce the emission of the greenhouse gas methane.
Human papillomavirus and nasopharyngeal cancer
Authors: Verma Vivek , Simone Charles B. , Lin Chi 
Published: January 2018

AbstractBackgroundThere are no existing high‐volume studies characterizing human papillomavirus (HPV)‐associated nasopharyngeal cancer (NPC).MethodsThe National Cancer Data Base (NCDB) was queried for NPC with known HPV (2004‐2013). Logistic regression ascertained factors associated with HPV‐positivity. Kaplan‐Meier overall survival (OS) was evaluated between HPV‐positive and HPV‐negative cohorts; Cox proportional hazards modeling assessed factors associated with OS. Patients with nonmetastatic disease receiving definitive chemoradiotherapy underwent propensity‐matched OS analysis.ResultsAltogether, 956 patients were analyzed (32% HPV‐positive and 68% HPV‐negative). Median follow‐up was 23 months (range 0‐67 months). The patients with HPV‐positive disease were younger, less likely to be uninsured, lived in more educated areas, and presented with more advanced T (but not N/overall) classification. Median OS for HPV‐positive and HPV‐negative groups were 50 and 43 months, respectively (P = .171). The HPV status did not independently predict for OS (P = .183). No OS differences were observed after propensity matching (P = .734).ConclusionIn what we believe as the only large study of HPV‐associated NPC, HPV neither correlates with nor predicts survival in NPC. Owing to the difficulty of addressing causality in database studies, further work must corroborate the findings herein.
Effect of Prandtl number on the average exit temperature of coolant in a heat‐generating vertical parallel plate channel: A conjugate analysis
Authors: Samee AD Mohammad , Afzal Asif , Razak RK Abdul , MK Ramis 
Published: January 2018

AbstractA coupled conduction–convection heat transfer analysis is carried out for a two‐dimensional rectangular, vertical parallel plate channel producing volumetric energy (uniform and nonuniform), subjected to laminar forced‐convection incompressible fluid flow under steady‐state conditions. The equations governing the thermal and flow field are solved by using finite difference method, and the resulting algebraic equations are solved by using the tridiagonal matrix algorithm method. Four coolants with their Prandtl numbers (Pr), namely, liquid sodium (Pr = 0.005), sodium‐potassium (Pr = 0.00753), lead (Pr = 0.02252), and helium (Pr = 0.666) are used for the present conjugate analysis. Effects of different thermal and fluid flow parameters such as Reynolds number (ReH) ranging from 500 to 1500, conduction–convection parameter (Ncc), and total heat generation (Qt) on average exit temperature (θae) of coolants are studied. From the obtained results, it is found that the θae of coolant strongly depends on Pr, ReH, Ncc, and Qt when the aspect ratio (Ar) is kept constant. It is also found that with a nonuniform rate of heat generation, the coolant θae is high compared to uniform heat generation rate, whereas with increasing Ncc, the θae decreases, and with increasing Qt, the θae increases irrespective of coolants.