bluuebunny/crossref_metadata_2025 huggingface dataset:
Genome editing in induced pluripotent stem cells rescues TAF1 levels in X‐linked dystonia‐parkinsonism
Authors: Rakovic Aleksandar , Domingo Aloysius , Grütz Karen , Kulikovskaja Leonora , Capetian Philipp , Cowley Sally A. , Lenz Insa , Brüggemann Norbert , Rosales Raymond , Jamora Dominic , Rolfs Arndt , Seibler Philip , Westenberger Ana , König Inke , Klein Christine
Published: August 2018

Background: The most likely genetic cause of X‐linked dystonia‐parkinsonism, a neurodegenerative movement disorder endemic to the Philippines, is a 2672‐bp‐long retrotransposon insertion in intron 32 of the TAF1 gene. The objectives of this study were to investigate whether (1) TAF1 expression is altered in induced pluripotent stem cells and differentiated neuronal models and (2) excision of the retrotransposon insertion restores normal TAF1 expression.

Methods: Expression of TAF1 and its neuronal isoform were determined in induced pluripotent stem cells and in induced pluripotent stem cell‐derived cortical neurons and spiny projection neurons using quantitative PCR. Genome editing‐based excision of the retrotransposon insertion was performed on induced pluripotent stem cells from 3 X‐linked dystonia‐parkinsonism patients. Edited and unedited induced pluripotent stem cells from X‐linked dystonia‐parkinsonism patients and controls were differentiated into cortical neurons and spiny projection neurons, and TAF1 expression was compared across groups.

Results: TAF1 was reduced in patient‐derived induced pluripotent stem cells (P < 0.05) and spiny projection neurons (P < 0.01). After genome editing, we observed higher TAF1 expression in edited compared with unedited induced pluripotent stem cells (P < 0.0001). In edited spiny projection neurons, TAF1 expression was also increased, but did not reach statistical significance. No expression differences were observed in cortical neurons.

Conclusions: (1) TAF1 reduction in X‐linked dystonia‐parkinsonism is likely due to the retrotransposon insertion and is recapitulated in induced pluripotent stem cells and differentiated spiny projection neurons. (2) TAF1 reduction is a tractable molecular phenotype of X‐linked dystonia‐parkinsonism that can be driven by excision of the retrotransposon insertion. (3) Successful rescue of the molecular phenotype in an endogenous, genome‐edited model serves as a proof of principle that may successfully be transferred to other inherited neurodegenerative diseases. © 2018 International Parkinson and Movement Disorder Society
Hybrid algorithm for common best proximity points of some generalized nonself nonexpansive mappings
Authors: Bunlue Nuttawut , Suantai Suthep
Published: August 2018

In this paper, we first introduce a new class of generalized nonself nonexpansive mappings, called C‐Berinde nonexpansive mappings, and study common best proximity point of two mappings in this class. We propose two hybrid algorithms for finding common best proximity points of two best proximally nonexpansive mappings for which one of them is C‐Berinde nonself nonexpansive mapping. Strong convergence analysis of the proposed methods are discussed in a real Hilbert space. Moreover, we also give a numerical example to support our main results.
Gamma‐aminobutyric acid edited echo‐planar spectroscopic imaging (EPSI) with MEGA‐sLASER at 7T
Authors: Magnusson Peter O. , Boer Vincent O. , Marsman Anouk , Paulson Olaf B. , Hanson Lars G. , Petersen Esben T.
Published: August 2018

Purpose

For rapid spatial mapping of gamma‐aminobutyric acid (GABA) at the increased sensitivity and spectral separation for ultra‐high magnetic field strength (7 tesla [T]), an accelerated edited magnetic resonance spectroscopic imaging technique was developed and optimized for the human brain at 7 T.

Methods

A MEGA‐sLASER sequence was used for GABA editing and volume selection to maximize editing efficiency and minimize chemical shift displacement errors. To accommodate the high bandwidth requirements at 7 T, a single‐shot echo planar readout was used for rapid simultaneous encoding of the temporal dimension and 1 spatial. B0 and B1 field aspects specific for 7 T were studied together with correction procedures, and feasibility of the EPSI MEGA‐sLASER technique was tested in vivo in 5 healthy subjects.

Results

Localized edited spectra could be measured in all subjects giving spatial GABA signal distributions over a central brain region, having 45‐ to 50‐Hz spatial intervoxel B0 field variations and up to 30% B1 field deviations. MEGA editing was found unaffected by the B0 inhomogeneities for the optimized sequence. The correction procedures reduced effects of intervoxel B0 inhomogeneities, corrected for spatial editing efficiency variations, and compensated for GABA resonance phase and frequency shifts from subtle motion and acquisition instabilities. The optimized oscillating echo‐planar gradient scheme permitted full spectral acquisition at 7 T and exhibited minimal spectral‐spatial ghosting effects for the selected brain region.

Conclusion

The EPSI MEGA‐sLASER technique was shown to provide time‐efficient mapping of regional variations in cerebral GABA in a central volume of interest with spatial B1 and B0 field variations typical for 7 T.
Radiologic/histologic discrepancies in tumour identification: The case of a “basketball‐sized” mandibular tumour in a woman from 17th century West Virginia
Authors: Rothschild Bruce , Robinson Lisa , Witt Michelle , Koay Jennifer , Cline Heather
Published: August 2018

Objectives

When initially discovered in 1963, techniques did not allow definitive diagnosis of the basketball‐sized mandibular tumour discovered in a woman from the Buffalo site dated to 17th century West Virginia. Her subsequent medical examiners stated that they “can only speculate as to the true nature of the tumor.” An interdisciplinary approach was pursued to assess ability of currently available techniques to resolve this conundrum.

Materials and methods

Macroscopic examination, X‐ray, computed tomography (CT), micro‐CT (7‐μ resolution), and epi‐illumination microscopy (100‐μ resolution) were utilized to identify diagnostic criteria that would allow discrimination among the possible etiologies.

Results

Macroscopic examination revealed a 24 by 23 by 19‐cm tumour attached to the right mandible. X‐ray examination revealed intact trabeculae of reduced size but of uniform thickness. CT examination revealed intact trabeculae of decreased size but uniform thickness. Epi‐illumination microscopy confirmed the CT findings. Trabeculae appeared to be intact, uniform in thickness, and with intact connectivity. Micro‐CT revealed significant variation in trabecular thickness with frequent areas of resorption and loss of interconnections.

Discussion

Osteosarcoma was considered macroscopically, on the basis of tumour size. However, the small, uniformly sized, intact trabeculae recognized on X‐ray, CT, and with epi‐illumination microscopy presented the pattern anticipated with an osteoblastoma. Micro‐CT, however, falsified that diagnosis, in favour of an osteosarcoma diagnosis. The final consideration is of an osteoblastic osteosarcoma, apparently the first recognized in the archaeologic record. The misleading nature of routine X‐ray, CT, and even microscopy (at 100‐μ resolution) in this case stands as a caveat.
HPLC‐DAD‐ESI‐Q‐TOF‐MS/MS profiling of Verbascum ovalifolium Donn ex Sims and evaluation of its antioxidant and cytogenotoxic activities
Authors: Luca Simon Vlad , Miron Anca , Aprotosoaie Ana Clara , Mihai Cosmin‐Teodor , Vochita Gabriela , Gherghel Daniela , Ciocarlan Nina , Skalicka‐Woźniak Krystyna
Published: August 2018

Introduction

Plant species of Verbascum genus have been intensively investigated in the last decades but most studies focused on evaluation of their biological activities; there are only few studies dealing with their chemical characterisation.

Objective

Detailed investigation of the qualitative and quantitative chemical composition, antioxidant and cytogenotoxic activities of a previously non‐studied Verbascum species (V. ovalifolium Donn ex Sims).

Methods

Qualitative analysis of secondary metabolites was performed by HPLC‐DAD‐ESI‐Q‐TOF‐MS/MS, whereas quantitative data were obtained through HPLC‐DAD. Antioxidant activity was evaluated using in vitro assays; cytotoxic and genotoxic effects were assessed by 3‐(4,5‐dimethyl‐2‐thiazolyl)‐2,5‐diphenyl‐2H‐tetrazolium (MTT) and comet assays, respectively.

Results

More than 50 secondary bioactive metabolites belonging to various classes (iridoids, phenylethanoids, flavonoids, phenolic acids) were detected in the methanolic extract of V. ovalifolium and its fractions. The fragmentation pathways of acylated catalpol‐type iridoid diglycosides are thoughtfully described herein. The extracts showed good free radical scavenging and ferric ion reducing properties correlated with phenolic, flavonoid, chlorogenic acid and verbascoside contents. Moreover, 24 h treatment of SK‐MEL‐2 cells with V. ovalifolium extracts produced significant changes in terms of tumour cell viability. The crude extract and the ethyl acetate fraction showed no important signs of cytogenotoxicity in non‐tumour cells.

Conclusion

The performed phytochemical and biological analyses contribute to the preclinical knowledge about V. ovalifolium and they could help exploiting it in novel herbal medicinal products.
Microarray analysis: First‐trimester maternal serum free β‐hCG and the risk of significant copy number variants
Authors: Bornstein Eran , Gulersen Moti , Krantz David , Cheung Sau W. , Maliszewski Kristen , Divon Michael Y.
Published: August 2018

Objective

To determine whether abnormal levels of first‐trimester maternal serum free β‐hCG and PAPP‐A are associated with significant copy number variants (CNVs) on chromosomal microarray analysis (CMA).

Methods

Retrospective cohort of singleton prenatal CMA studies (n = 2880). Cases with an abnormal karyotype, benign familial or de novo variants, and absence of heterozygosity were excluded. The prevalence of abnormal serum analytes was compared between patients with significant CNVs (n = 56) and those with normal CMA (n = 884). Odds ratios (ORs) and 95% confidence intervals (CI) were calculated using Fisher's exact test. Mantel‐Haenszel method was utilized to adjust ORs for prenatal diagnostic procedure type and indications for testing. Statistical significance was determined as P value < 0.05.

Results

Abnormally low serum free β‐hCG (≤0.45 MoM) was associated with an increased risk of significant CNVs (OR 3.53, 95% CI, 1.25‐8.66, P < 0.01). This association remained significant after adjusting for abnormal nuchal translucency and advanced maternal age (AMA) (adjusted OR 3.04, 95% CI, 1.05‐7.48, P < 0.05) or procedure type and AMA (adjusted OR 3.21, 95% CI 1.13–8.16, P < 0.05). The associations of abnormally high serum free β‐hCG, low PAPP‐A, and high PAPP‐A with significant CNVs were not statistically significant.

Conclusion

Low first‐trimester serum β‐hCG is associated with an increased risk of significant CNVs on CMA.
STEPPS treatment programme for borderline personality disorder: Which scale items improve? An item‐level analysis
Authors: Black Donald W. , Blum Nancee , Allen Jeff
Published: August 2018

We examined which items on the Borderline Evaluation of Severity Over Time and the Zanarini Rating Scale for Borderline Personality Disorder improved during participation in Systems Training for Emotional Predictability and Problem Solving (STEPPS). Data on 193 subjects from two independent sources were included: (1) a randomized controlled trial at an academic medical centre and (2) uncontrolled data from Iowa's correctional system. STEPPS effect size was estimated by contrasting effect size for those in the randomized controlled trial assigned to STEPPS + treatment as usual to effect size for those assigned to treatment as usual alone. Items from the Borderline Evaluation of Severity Over Time scale showing the greatest improvement assessed affective instability, ‘taking steps to avoid/prevent problems’, ‘choosing to use a positive activity’, identity disturbance and abandonment fears. The Zanarini Rating Scale for Borderline Personality Disorder items showing the greatest improvement assessed mood instability, chronic feelings of emptiness and identity disturbance. STEPPS effect size was significant for the Borderline Evaluation of Severity Over Time items rating paranoia and ‘taking steps to avoid/prevent problems’ and the Zanarini Rating Scale for Borderline Personality Disorder items assessing paranoia, impulsivity, chronic emptiness and unstable relationships. This, and future work, could eventually help in matching patients to particular treatment programmes that target their preponderant symptoms. © 2018 John Wiley & Sons, Ltd.
Theoretical studies on the mechanism and kinetic for CH3CH2O + HO2 and CH3CHOH + HO2 reactions
Authors: Zhang Tianlei , Wen Mingjie , Ju Yan , Kang Jiaxin , Wang Rui , Cao Jia , Roy Soumendra K.
Published: August 2018

The singlet and triplet reaction mechanisms and rate constants for CH3CH2O + HO2 and CH3CHOH + HO2 reactions were investigated by employing the high‐level quantum chemical calculations with CBS‐QB3 theoretical method and conventional transition state theory with the Wigner tunneling correction. For CH3CH2O + HO2 reaction, four direct hydrogen abstraction processes and five addition‐elimination channels were identified, while two direct hydrogen abstraction routes and nine addition‐elimination channels were found in CH3CHOH + HO2 reaction. The results show that the triplet addition‐elimination channels of CH3CH2OH + 3O2 and CH3COOH + H2O are, respectively, the most favorable channels for CH3CH2O + HO2 and CH3CHOH + HO2 reactions. This is because that they have lower energy barrier and their contribution to the overall rate constants are, respectively, 57% to 86% and 44% to 80%. This work may lead to a better understanding of the mechanism and the kinetic for the singlet and triplet reactions of CH3CH2O + HO2 and CH3CHOH + HO2.
“The child is our focus”: On couple issues in child oncology treatment
Authors: Hooghe An , Rosenblatt Paul C. , De Jongh Sofie , Bakker Esther , Nijkamp Marjan , Rober Peter
Published: August 2018

Objective

This study explored the perspectives of child oncology professionals and parents about the attention professionals should give to the parent couple relationship during treatment of the child.

Methods

We employed a qualitative research design, framed within the approach of consensual qualitative research (CQR), gathering data from four focus groups with 20 professionals and from nine in‐depth interviews with 16 parents. Thematic analysis of the focus group and interview data was done with MaxQda software, using two coders and member checks to strengthen confidence in the analysis.

Findings

Both professionals and parents talked about an elevated tension in the partner relationship during oncology treatment of the child. However, explicit attention to the partner relationship in this context felt inappropriate to professionals and parents. All emphasized the importance of the professional helpers' openness to conversation and an attuned response to the parental couple relationship.

Conclusion

During treatment, the child is the primary focus for parents and professionals. The parents' focus on supporting their child makes talking about their own emotions or about issues in the partner relationship potentially disruptive and unhelpful. Therefore, it is crucial for professionals to support the parents in their parents' role, but with an openness to converse about issues in the partner relationship at the moments when these issues might threaten their focus on the child.
Risk factors for chronic lung disease and asthma differ among children born extremely preterm
Authors: Jackson Wesley M. , O'Shea Thomas Michael , Allred Elizabeth N. , Laughon Matthew M. , Gower William Adam , Leviton Alan
Published: August 2018

Objectives

To evaluate the hypothesis that chronic lung disease of prematurity (CLD) is a risk factor for asthma in children born extremely preterm, and the hypothesis that the risk factors for CLD are similar to those for asthma.

Methods

A retrospective analysis was performed using data collected prospectively from 882 children born before the 28th week of gestation between 2002 and 2004 who returned for follow‐up at ages 12 and 24 months and 10 years. We created time‐oriented logistic regression models to compare risk factors for CLD, defined as need for supplemental oxygen at 36 weeks postmenstrual age, and parent‐reported asthma at 10 years of age.

Results

CLD diagnosed during neonatal admission was associated with bronchodilator use at 12 months and 24 months (P < 0.001), but not with an asthma diagnosis at 10 years (Odds Ratio 1.3; 95% confidence interval 0.98‐1.8). While risk factors for CLD include lower gestational age (OR 2.7; 1.5‐4.7) and fetal growth restriction (OR 2.3; 1.4‐3.7), risk factors for asthma include mother's eligibility for public insurance (Medicaid) (OR 1.8; 1.1‐2.8), and higher weight gain velocity during the first year (OR 1.5; 1.02‐2.2) and between the 2nd and 10th year (OR 1.7; 1.2‐2.4).

Conclusions

Among children born extremely preterm, the diagnosis of CLD and its antecedents were associated with transient preschool wheezing, but not with asthma. Post‐NICU factors, such as growth velocity and socioeconomic disadvantage, appear to have stronger associations with asthma than exposures during NICU admission.
On ‘Orbital’ and ‘Spin’ Angular Momentum of Light in Classical and Quantum Theories – A General Framework
Authors: Arvind  , Chaturvedi S. , Mukunda N.
Published: August 2018

We develop a general framework to analyze two much discussed questions concerning (a) ‘orbital’ and ‘spin’ angular momentum carried by light and (b) the paraxial approximation of the free Maxwell system both in the classical as well as quantum domains. After formulating the classical free Maxwell system in the transverse gauge in terms of complex analytical signals we derive expressions for the constants of motion (COM) associated with its Poincaré symmetry. In particular, we show that the COM corresponding to the total angular momentum J naturally splits into an ‘orbital’ part L and a ‘spin’ part S each of which is a COM in its own right. We then discuss quantization of the free Maxwell system and construct the operators generating the Poincaré group and analyze their algebraic properties and find that while the quantum counterparts and of L and S go over into bona fide observables, they fail to satisfy the angular momentum algebra making their interpretation as ‘orbital’ and ‘spin’ operators untenable at the quantum level. On the other hand does satisfy the angular momentum algebra and together with generates the group E(3). We then present an analysis of single photon states, paraxial quantization both in the scalar as well as vector cases, and single photon states in the paraxial regime. All along a close connection is maintained with the Hilbert space that naturally arises in the classical context.
SRRM4 gene expression correlates with neuroendocrine prostate cancer
Authors: Li Yinan , Zhang Qingfu , Lovnicki Jessica , Chen Ruiqi , Fazli Ladan , Wang Yuzhuo , Gleave Martin , Huang Jiaoti , Dong Xuesen
Published: August 2018

Neuroendocrine prostate cancer (NEPC) is an aggressive subtype of castrate‐resistant prostate cancer characterized by poor patient outcome. Whole transcriptome sequencing analyses identified a NEPC‐specific RNA splicing program that is predominantly controlled by the SRRM4 gene, suggesting that SRRM4 drives NEPC development. However, whether SRRM4 expression in patients may aid pathologists in diagnosing NEPC and predicting patient survival remains to be determined. In this study, we have applied RNA in situ hybridization and immunohistochemistry assays to measure the expressions of SRRM4, NEPC markers (SYP, CD56, and CHGA), and adenocarcinoma (AdPC) markers (AR, PSA) in a series of tissue microarrays constructed from castrate‐resistant prostate tumors, treatment‐naïve tumors collected from radical prostatectomy, and tumors treated with neoadjuvant hormonal therapy (NHT) for 0‐12 months. Three pathologists also independently evaluated tumor histology and NEPC marker status. Here, we report that SRRM4 in castrate‐resistant tumors is highly expressed in NEPC, strongly correlated with SYP, CD56, and CHGA expressions (Pearson correlation r = 0.883, 0.675, and 0.881; P < 0.0001) and negatively correlated with AR and PSA expressions (Pearson correlation r = −0.544 and −0.310; P < 0.05). Overall survival is 12.3 months for patients with SRRM4 positive tumors, comparing to 23 months for patients with SRRM4 negative tumors. In treatment‐naïve AdPC, low SRRM4 expression is detected in ∼16% tumor cores. It correlates with SYP and CHGA expressions, but not Gleason scores. AdPC treated with >7 month NHT has significantly higher SRRM4 expression. Based on these findings, we conclude that SRRM4 expression in castrate‐resistant tumors is highly correlated with NEPC and poor patient survival. It may serve as a diagnosis and prognosis biomarker of NEPC.
Effects of Nearly‐2D Oxygen Vacancy Clustering on the Magnetic Properties of d0 Systems: The Case of Anatase and Rutile TiO2
Authors: Drera Giovanni , Mozzati Maria C. , Malavasi Lorenzo , Galinetto Pietro , Sangaletti Luigi
Published: August 2018

A comprehensive magnetic characterization in a set of rutile and anatase thin films grown on different substrates is reported. TiO2−δ films have been grown with the RF‐sputtering technique on various non‐magnetic substrates (fused silica, Al2O3, LSAT); subsequently, a protocol of annealing procedures has been applied in order to alter the sample oxygen stoichiometry. Magnetic characterization has been carried out at each step of the films treatments. It is shown that control over oxygen stoichiometry can be used in these samples to induce room‐temperature ferromagnetism (FM). Percolation schemes developed for the anatase or rutile lattices are considered to show that FM is related to clustered oxygen vacancies. The values of saturation magnetization, determined from thin films in a wide thickness range (33–317 nm), indicate that ferromagnetic ordering can be explained on the basis of a magnetic layer hosting a percolating cluster related to oxygen vacancies at the interface with the substrate or at the film surface, the first being common to all samples, while the second being triggered by vacuum annealing.
Assessment of sediment yield in Thailand using revised universal soil loss equation and geographic information system techniques
Authors: Rangsiwanichpong Prem , Kazama So , Gunawardhana Luminda
Published: August 2018

Soil is one of the most important natural resources on Earth. Information on soil loss is important to support agricultural productivity and natural resource management. Therefore, this research aimed to estimate and map mean annual soil erosion and sediment deposition using a geographic information system (GIS). The soil loss in each grid cell was analysed by the revised universal soil loss equation (RUSLE) model. The parameters of the RUSLE including rainfall, soil type, and land use were calculated in each grid cell from a digital elevation model with of 1‐km2 resolution. Furthermore, sediment deposition was derived from the RUSLE model and used in GIS software to generate soil loss capacity maps. The results show that soil erosion occurred over all parts of Thailand, especially in the northern and southern parts due to the topography, geology, and land cover. The sediment was deposited in grid cells where the elevation was low, primarily near rivers. The results of this research support local land development policies that are implemented to control sediment yields during development.
Elements of socially sustainable innovation processes in Finnish urban development
Authors: Parjanen Satu , Hyypiä Mirva , Martikainen Suvi‐Jonna , Hennala Lea
Published: August 2018

The purpose of this article is to study socially sustainable innovation processes in urban development. Which elements can be identified to support socially sustainable innovation processes in urban development and how were the elements realized in urban innovation processes in Finland in 2013 and 2015 are the research questions. According to the literature review, socially sustainable innovation processes include an open and interactive development approach, resident and user‐driven involvement, communication, learning and feedback, and impact assessment. To track the elements in practice a qualitative approach using case‐based research was conducted. The results reveal that urban development processes in Finland could not be considered socially sustainable because the elements are realized differently. Although many current processes include resident participation, impact assessment is lacking. The study also presents a strategy for how to create more socially sustainable urban innovation processes.
Likelihood‐based inference for bounds of causal parameters
Authors: Lee Woojoo , Sjölander Arvid , Larsson Anton , Pawitan Yudi
Published: August 2018

It is a common causal inference problem that, even with theoretically infinite samples, we might be able to only provide bounds for the parameters of interest. This problem occurs naturally, for example, in estimating causal interaction between two risk factors and in estimating the average causal effect using the instrumental variable or Mendelian randomization method. Current procedures include linear programming to get the estimated bounds, plus bootstrapping to get confidence intervals. We describe a likelihood‐based procedure that automatically yields the interval estimate from the flat likelihood region and show some theory that allows us to construct confidence intervals from this non–regular likelihood. Finally, we illustrate the procedure with examples from the estimation of causal interaction between two risk factors and the treatment effect under partial compliance.
Nano‐Vehicles for Drug Delivery Using Low‐Cost Cationic Surfactants: A Drug Induced Structural Transitions
Authors: Rajput Sargam M. , Gangele Krishnakant , Kumar Sugam , Aswal Vinod K , Mata Jitendra P. , Malek Naved I. , Kailasa Suresh Kumar , Poluri Krishna Mohan
Published: August 2018

Tailor‐made application of catanionic aggregates as drug delivery vehicle and as templates for organized nano‐assemblies makes them the best alternatives to liposomes and niosomes. Catanionic aggregates formed by using hydrotropic drug as one of the components pave way for the increased bioavailability thorough sustained contact time and release of the charged drug. In the present investigation, the molecular interaction between the anti‐inflammatory hydrotropic drug, diclofenac sodium (DS) with traditional low cost cationic surfactants with varying chain length is studied. A strong structural transition was observed using turbidity, viscosity, dynamic light scattering, zeta potential, 1H‐NMR, AFM, TEM and SANS techniques. The results suggested that spherically/elliptical shaped micellar aggregates are converted into vesicles through intermediate cylindrical/wormlike aggregates. We have characterized (size and shape) the drug‐surfactant system based on the concentration of the drug, and alkyl chain length of cationic surfactants. The drug loaded vesicles were tested at physiological temperature and were found to stable even at high loading. Due to low cost and high stability, present system could be used as low cost drug delivery vehicle.
Simple Schiff‐Base Cu(II) Complexes as Efficient Catalysts for Benzyl Alcohol Oxidation
Authors: Czepa Włodzimierz , Fik Marta A. , Witomska Samanta , Kubicki Maciej , Consiglio Giuseppe , Pawluć Piotr , Patroniak Violetta
Published: August 2018

Herein, we present synthesis and characterization of new ligand with N2O‐donor moiety based on benzothiazole unit and its two complexes with Cu(II) cations. X‐ray diffraction measurements revealed solid state structures of presented compounds as mono‐ and dinuclear entities. Both complexes appeared to be highly effective catalysts in oxidation process of benzyl alcohol and its derivatives in aqueous media. Copper(II)‐(2,2,6,6‐tetramethylpiperidine‐1‐oxyl) system provides selective conversion in the presence of 0.25 mol% and 1 mol% for complex 1 and 2, respectively. Obtained results revealed that both copper complexes are highly selective towards benzyl alcohols oxidation to its carbonyl analogues. It was tested in the presence of several electron donating and accepting substituents. Consequently, presented systems can provide effective catalytic oxidation of aforementioned groups in the presence of aliphatic alcohols.
[2+2] Cycloadditions of Sorbyl Tosylate with Imines/1‐Azadienes: A One‐Pot Domino Approach for α‐Alkylidene‐β‐lactams and Their Computational Studies and Antimicrobial Evaluation
Authors: Kumar Yogesh , Bedi Preet Mohinder Singh , Singh Prabhpreet , Adeniyi Adebayo A. , Singh‐Pillay Ashona , Singh Parvesh , Bhargava Gaurav
Published: August 2018

The manuscript describes a straightforward and atom‐efficient method for the synthesis of α‐alkylidene‐β‐lactams using sorbyl tosylate and imines/1‐azadienes at high temperature (80 °C). The Density functional theory calculations have shown the prevalence of the first order kinetics in these [2+2] cycloadditions to produce mixture of 3‐butadienyl‐azetidin‐2ones and 3‐but‐2‐enylidene‐azetidin‐2‐ones in good yields. The 3‐but‐2‐enylidene‐azetidin‐2‐ones have also shown antimicrobial activity against the E. coli, S. aureus, P. aeruginosa, B. cereus and B. subtilis.
Phosphine‐Free Bis(Pyrrolyl)pyridine Based NNN‐Pincer Palladium(II) Complexes as Efficient Catalysts for Suzuki‐Miyaura Cross‐Coupling Reactions of Aryl Bromides in Aqueous Medium
Authors: Yadav Seema , Singh Ajeet , Rashid Nusrat , Ghotia Maheshwari , Roy Tapta Kanchan , Ingole Pravin P. , Ray Sriparna , Mobin Shaikh M. , Dash Chandrakanta
Published: August 2018

Palladium complexes of phosphine free pincer based ligands are currently growing credence as efficient catalysts for C–C cross‐coupling reaction under environmentally benign and mild reaction conditions. A series of new palladium complexes 2 a–2 c supported by 2,6‐bis(pyrrolyl)pyridine based [NNN]‐pincer ligands have been synthesized, and their catalytic activities for Suzuki‐Miyaura cross‐coupling reaction were examined. The palladium complexes (2 a–2 c) were synthesized by the reaction of 2,6‐bis(pyrrolyl)pyridine ligands (LH2) with Pd(OAc)2 in acetonitrile as a solvent. Electrochemical studies of complexes 2 a–2 c showed two prominent oxidation peaks, which were ascribed to the dianionic pyrrolide ligand and an oxidation peak that can be ascribed to palladium metal center. There is an exhibition of well‐coordinated metal directed oxidation of the complexes which indicates a well‐established electronic network. Computational studies on complexes 2 a–2 c further supported the experimental observations. These palladium complexes 2 a–2 c can efficiently catalyze Suzuki‐Miyaura cross‐coupling reaction of aryl bromides in an aqueous medium.
Syntheses, Crystal Structures and Magnetic Properties of Heterodinuclear Nickel(II)–Manganese(II)‐Based One‐ and Two‐Dimensional Coordination Polymers: Magnetostructural Correlation
Authors: Ghosh Sagar , Hari Nairita , Mohanta Sasankasekhar
Published: August 2018

This investigation deals with the syntheses, crystal structures and magnetic properties of three diphenoxo‐bridged dinuclear NiIIMnII based coordination polymers of composition [NiIIL1MnII(μ1,5‐dca)2]n (1), [NiIIL2MnII(μ1,5‐dca)2]n (2) and [NiII(MeOH)2L1MnII(μ‐Htma)]n⋅nDMF (3), where H2L1=N,N′‐bis(3‐methoxysalicylidene)‐1,3‐propanediamine and H2L2=N,N′‐bis(3‐methoxysalicylidene)‐1,4‐butanediamine and H3tma=trimesic acid. The N(imine)2O(phenoxo)2 and O(phenoxo)2O(methoxy)2 compartments of [L1]2–/[L2]2– in 1–3 are occupied by, respectively, NiII and MnII ions. Dicyanamide ligands link the dinuclear units to form different types of coordination polymers in 1 and 2; two‐dimensional in the former but one‐dimensional in the latter. The MnII center in 3 is coordinated to two oxygen atoms of two carboxylate groups of two Htma, forming a zigzag one‐dimensional structure. Variable‐temperature (2‐300 K) magnetic susceptibility data of 1–3 reveal weak antiferromagnetic interaction in the dinuclear core. Taking H=–2JS1⋅S2 as the Hamiltonian for magnetic exchange, the data were nicely simulated with J=–2.80 cm–1 and zJ=–0.04 cm–1 for 1, J=–3.71 cm–1 and zJ=0.08 cm–1 for 2 and J=–3.41 cm–1 for 3, revealing weak antiferromagnetic interaction in the dinuclear core and very weak antiferromagnetic or ferromagnetic interaction among the dinuclear cores. A J versus Ni–O(phenoxo)–Mn angle magneto‐structural correlation is proposed.
Why resource‐based theory's model of profit appropriation must incorporate a stakeholder perspective
Authors: Barney Jay B.
Published: August 2018

Research Summary: Using arguments derived from transactions cost economics and incomplete contract theory, this article shows that the assumption that shareholders are a firm's only residual claimants is logically inconsistent with resource‐based theory's model of profit generation. It follows from this conclusion that resource‐based theory's model of profit appropriation must incorporate a stakeholder perspective. Some theoretical and empirical implications of this conclusion for resource‐based theory's model of profit generation, profit appropriation, the role of managers and entrepreneurs in resource‐based theory, and how conflicting interests among stakeholders can be resolved are all discussed. Finally, some continuing differences between stakeholder theory and incorporating a stakeholder perspective into resource‐based theory's model of profit appropriation are also discussed.

Managerial Summary: Some argue that since shareholders are the only stakeholder who have a claim on a firm's profits, managers should focus only on maximizing shareholder wealth. Not only will this satisfy shareholders, it will also satisfy a firm's other stakeholders, since—in principle—these other stakeholders get paid before shareholders. This article shows that this logic is deeply flawed. In particular, it shows that if the only stakeholder who has a claim on a firm's economic profits is shareholders, then—in most competitive settings—a firm will not be able to attract the kinds of resources it needs to generate these profits. To attract the kinds of resources that can generate profits, managers must recognize that stakeholders, besides shareholders, have claims on the profits that their resources help generate. This, in turn, suggests that managers seeking to generate economic profits must adopt a stakeholder perspective in how they manage their firm. This article explores the managerial implications of this conclusion.
Surface Quenching by Jet Impingement − A Review
Authors: Agrawal Chitranjan
Published: August 2018

Heat transfer performance with jet impingement quenching of ferrous and non ferrous surface are reviewed for transient cooling condition. The surface rewetting performance during quenching is critically reviewed for various rewetting parameters viz. rewetting temperature, wetting delay, maximum surface heat flux, and rewetting velocity. These rewetting parameters are further assessed for the parameters pertaining to hot surface and coolant. Various published correlations for all the mode of boiling heat transfer and rewetting parameters are also encapsulated in the present review work.
Microstructure and Hardness Evolution during Deformation near Ae3 in a Cr–Mn–Ti Gear Steel
Authors: Ma Qiuchen , Zhao Xianming , Meng Dexu , Dong Chunyu , Hou Zeran , Misra Raja Devesh Kumar
Published: August 2018

Developing appropriate thermomechanical processing routes for decreasing macrohardness of gear steels without heat treatment has a numerous futuristic applications in rolling industry. The effect of different deformation processes applied to Cr–Mn–Ti gear steel on the evolution of microstructure and hardness are studied by using a thermal simulator. It is found that imposing second‐pass deformation near Ae3 temperature inhibits occurrence of dynamic recrystallization (DRX), and increases stored deformation energy in austenite, which significantly promotes ferrite and pearlite transformation. As a result, the maximum volume fraction of ferrite and pearlite approaches ≈90%, and the corresponding macrohardness decreases to ≈215 HV. The difference of ferrite transformation between different deformation processes is analyzed using a thermodynamic equation by taking into account the stored deformation energy. The present calculations indicate that interval between Ae3 and deformation temperature can only be avoided at lower deformation temperature of second‐pass. This restricts static recovery or recrystallization, and quantities of dislocations that act as nucleation sites are retained before ferrite transformation.
Beyond “asking questions”: Problematizing as a disciplinary activity
Authors: Phillips Anna McLean , Watkins Jessica , Hammer David
Published: August 2018

The Next Generation Science Standards states that “science begins with a question.” (NGSS Lead States [2013] Next generation science standards: For states, by states. Washington, DC: National Academies Press). Yet scientific inquiry among students and scientists alike often begins without a clear question. In this article, we describe problematizing as the intellectual work to identify, articulate, and motivate a gap or inconsistency in a community's or one's own current understanding. We describe problematizing in professional science to show how it is central to disciplinary practices of science. We then present an episode of fifth‐grade students’ problematizing, as a detailed illustration of the construct and as an example of evidence that students can engage in this work. Through these two approaches, we show problematizing is central to the disciplinary practice of science and that it is a part of students’ engagement. We further show that it is missing from the description of practices in the Next Generation Science Standards. Lastly, we make recommendations for research on student problematizing, for revisions to the Standards, and for instruction.
Energy efficiency optimization based on household electric water heater aggregation considering user comfort
Authors: Wu Xin , Liang Kaixin
Published: August 2018

With the development of new energy power generation, consumption of new energy has become a tricky problem. The aim of this letter is to develop an energy efficiency optimization method considering user comfort, specifically for household electric water heaters (HEWHs), which is effective to improve utilization associated with the new energy. The control cycle is calculated based on aggregate cycling load models, which is not affected by the comfortable conditions of using HEWHs. And, we develop a model to approach the target profile representing power needed to consume, then select the optimal combination of the model using the artificial immune algorithm, calculating the weight coefficient of components in combination using the least squares method. The validity of the method is verified using experiment. © 2018 Institute of Electrical Engineers of Japan. Published by John Wiley & Sons, Inc.
Teaching Contentious Books Regarding Immigration: The Case of Pancho Rabbit
Authors: Beck Scott , Stevenson Alma
Published: August 2018

This department highlights language learning for bi/multilingual students worldwide, from our earliest learners to early adolescent writers. It also highlights exemplary teachers and ways that they include research‐based instruction to develop bi/multilingual learners.
Nano‐Design für Makroschichten
Authors: Krülle Tim , Kaulfuß Frank , Zimmer Otmar , Leyens Christoph
Published: August 2018

Nano design for macroscopic coatings – new application potentials by PVD coatings up to 100 μm thickness

Non‐homogeneous coatings still limit the application of thicker layers due to defect growth and irregular layer thickness distribution along the surface of complex shaped components. Therefore, the layer thickness is usually limited to about 10 μm. In order to limit the surface roughness by the growing layer, multilayer coating systems are deposited by highly ionized plasmas. This allows significantly smoother layers to be produced, which until now could only be produced by mechanical finishing. Furthermore, by combining selected material systems and targeted parameter selection, structures can be deposited during coating, especially on edges, which result in a reduction of the cutting edge radius. In future, edge geometries should therefore be able to be specifically adjusted through the coating process.
Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes
Authors: Heyden Matthias
Published: August 2018

Solvation free energies contribute to the driving force of molecular processes in solution and play a significant role for the relative stability of biomolecular conformations or the formation of complexes. Changes in solvation free energy are the origin of solvent‐mediated interactions such as the hydrophobic effect in water. However, an accurate description of solvation free energies, specifically in aqueous solution, without explicit representation of the solvent is a challenging task in computer simulations. To improve existing models detailed microscopic information on solute–solvent interactions is required, which is not directly accessible from experiments. Explicit solvent simulations include solvent‐mediated effects, however, at a considerable computational cost. Computational tools have been proposed in recent years to extract information on solvation free energies and solute–solvent interactions from explicit solvent simulations. The latter includes spatial decompositions of the solvation enthalpy and entropy, which may eventually lead to an improved theoretical understanding of solvation thermodynamics.

This article is categorized under:

Molecular and Statistical Mechanics> Free Energy Methods

Theoretical and Physical Chemistry > Statistical Mechanics

Structure and Mechanism > Computational Biochemistry and Biophysics
A Ferrocenyl Amino Substituted Stannylene as an Intramolecular Fe→Sn Lewis Adduct
Authors: Förster Christoph , Becker Patrick M. , Heinze Katja
Published: August 2018

The acyclic ferrocenyl amino substituted stannylene Sn[N(Fc)SiMe3]2 1 was synthesized from tin(II) chloride and in situ formed LiN(Fc)(SiMe3). The molecular structure of 1 in the solid state shows two short intramolecular Fe···Sn contacts suggesting electron donation of the iron(II) atoms to the tin(II) atom as double intramolecular metal‐only Lewis base/Lewis acid adduct. Density functional theory (DFT) calculations support this Fe→Sn stabilizing effect.
Rare Earth (RE) Gallides with Closely Related Compositions: REIrGa and RE6Ir5Ga7
Authors: Eustermann Fabian , Pominov Arkadii , Pöttgen Rainer
Published: August 2018

The ternary rare‐earth iridium gallides RE6Ir5Ga7 (RE = Sc, Y, Nd, Sm, Gd – Tm, and Lu) were synthesized from the elements by arc‐melting or by induction melting in sealed niobium ampoules. The samples were structurally characterized by X‐ray powder diffraction. The structure of Sc6Ir5Ga7 was refined from single‐crystal X‐ray diffractometer data: Yb6Ir5Ga7 (Nb6.4Ir4Al7.6) type, P63/mcm, a = 912.84(7), c = 828.07(6) pm, wR2 = 0.0362, 504 F2 values and 22 variables. The RE6Ir5Ga7 gallides crystallize with a fully ordered superstructure of the hexagonal Laves phase MgZn2. The zinc substructure consists of ordered and condensed Ir3Ga and IrGa3 tetrahedra. Further phase analytical studies in the RE‐Ir‐Ga systems led to the new equiatomic gallides SmIrGa and LuIrGa with the orthorhombic, TiNiSi type structure, space group Pnma. The samarium compound shows a pronounced solid solution SmIr1–xGa1+x, which was confirmed by single crystal structure refinements for SmIr0.95Ga1.05, SmIr0.69Ga1.31 and SmIr0.55Ga1.45. The RE6Ir5Ga7 and REIrGa gallides show pronounced covalent Ir–Ga bonding.
A New Type of 2 × 2 × 2 Superstructure of Clathrate‐I with I43d Symmetry in A8Sn46–x–yTlx⬜y (A = Rb, Cs)
Authors: Baran Volodymyr , Hlukhyy Viktor , Fässler Thomas. F.
Published: August 2018

The ternary clathrates Rb8Tl1.70Sn42.80⬜1.5 and Cs8Tl1.03Sn43.64⬜1.33 were prepared by the reaction of the elements in welded niobium ampoules in a resistance furnace. Both compounds crystallize in space group I43d and adopt a new type of 2 × 2 × 2 superstructure of the known clathrate‐I structure with partially ordered framework vacancies (⬜) and a statistical Sn/Tl atom mixing on specific atomic positions. Important crystallographic parameters are a = 24.160(1) Å, wR2 = 0.059 (all data), 3201 F2 values, 84 variable parameters for Rb8Tl1.70Sn42.80⬜1.5 and a = 24.2148(3) Å, wR2 = 0.088 (all data), 2535 F2 values, 85 variable parameters for Cs8Tl1.03Sn43.64⬜1.33.
YOUMARES – A Conference from and for YOUng MARine RESearchers
Authors: Liebich Viola , Bode Maya , Jungblut Simon
Published: August 2018

YOUMARES is an annual early-career scientist conference series. It is an initiative of the German Society for Marine Research (DGM) and takes place in changing cities of northern Germany. The conference series is organized in a bottom-up structure: from and for YOUng MARine RESearchers. In this chapter, we describe the concept of YOUMARES together with its historical development from a single-person initiative to a conference venue of about 200 participants. Furthermore, the three authors added some personals experiences and insights, what YOUMARES means to them.
Can Climate Models Simulate the Observed Strong Summer Surface Cooling in the Equatorial Atlantic?
Authors: Dippe Tina , Krebs Martin , Harlaß Jan , Lübbecke Joke F.
Published: August 2018

Variability in the tropical Atlantic Ocean is dominated by the seasonal cycle. A defining feature is the migration of the inter-tropical convergence zone into the northern hemisphere and the formation of a so-called cold tongue in sea surface temperatures (SSTs) in late boreal spring. Between April and August, cooling leads to a drop in SSTs of approximately 5°. The pronounced seasonal cycle in the equatorial Atlantic affects surrounding continents, and even minor deviations from it can have striking consequences for local agricultures.

Here, we report how state-of-the-art coupled global climate models (CGCMs) still struggle to simulate the observed seasonal cycle in the equatorial Atlantic, focusing on the formation of the cold tongue. We review the basic processes that establish the observed seasonal cycle in the tropical Atlantic, highlight common biases and their potential origins, and discuss how they relate to the dynamics of the real world. We also briefly discuss the implications of the equatorial Atlantic warm bias for CGCM-based reliable, socio-economically relevant seasonal predictions in the region.