bluuebunny/crossref_metadata_2025 huggingface dataset:
Nitrides of Non‐Main Group Elements
Authors: Höhn P. , Niewa R.
Published: August 2017

In the last two decades, there has been a renewed interest in the chemistry of nitrides and nitridometalates. Both binary and higher nitridesMxNyhave already featured prominently as refractory materials, corrosion‐ and mechanical wear‐resistant coatings, hard materials, and hard magnets; thin films are used as diffusion barriers in integrated circuits.

Whereas research on binary transition metal nitrides is mostly driven by technical and economic interests, the investigation on nitridometalates primarily focuses on exploration with respect to the development of new synthetic strategies and the design of new materials. Within this field of interest, especially the nitride chemistry of rare earth metals is still comparably undeveloped.

Chemical bonding in binary nitrides varies from primarily salt‐like via covalent to metallic, whereas nitridometalates are best described as containing covalent complex anions [MxNy]z−with alkali, alkaline earth, or rare earth metal cations providing electroneutrality.
Metal Borides: Versatile Structures and Properties
Authors: Albert Barbara , Hofmann Kathrin
Published: August 2017

Borides represent an important class of inorganic solids. Often they exhibit interesting properties and can be used either as structural and functional materials or as catalysts. Boron is a non‐metallic, light element with three valence electrons. Its ability to form multi‐centred bonds to overcome the electron deficiency is huge, and it manifests itself in an enormous variety of complicated structures. Many metals react with boron and form borides. Metal borides (MxBz, MxM′yBz, etc.; M, M′ = metals) are binary or multinary compounds in which boron is the most electronegative partner. The huge variety of boride structures is known. It is reasonable to distinguish between, on the one hand, the more metal‐rich borides in which boron atoms are either isolated or they form dumbbells or chains and, on the other side, the boron‐rich materials that display very exotic framework structures, often consisting of beautiful deltahedra. In between there are the layered structures with two‐dimensional arrays of boron atoms. The degree of dimensionality of the arrangement of the boron atoms correlates closely with the (non)metallic character of the borides. Thus, the structural diversity is reflected by an extreme variability of electrical properties between metallic and ceramic. The huge influence of the boron atom structure on the electronic structure of the metal borides is quite unique. It has its origin in the special electron‐deficient character of the boron atom that often leads to a very special bonding situation in boron compounds.
Molecular Magnets
Authors: Yakhmi J.V.
Published: August 2017

The well‐known magnetic materials used in present‐day technologies, such as, Fe, Fe2O3, Cr2O3, SmCo5, Nd2Fe14B, and so on, are all atom‐based. And due to this reason the preparation/processing of these conventional magnets requires energy consuming high temperature routes. In contrast, the new emerging molecule‐based magnetic materials exploit self‐assembly methods that play with weak intermolecular interactions to produce long‐range bulk magnetic order in them. The first successful synthesis of molecular magnets was made in 1986, and since then, a large variety of them have been synthesized, which can be categorized on the basis of the chemical nature of the magnetic units involved: organic, metal‐based systems, heterobimetallic assemblies, or mixed organic–inorganic systems, single molecule magnets, single chain magnets, and so on. Solubility, low density, and biocompatibility are attractive features of molecular magnets. Being weakly colored, unlike their opaque classical magnet “cousins” listed above, possibilities of photomagnetic switching exist. There have been attempts to design and synthesize polyfunctional molecular magnets, such as those exhibiting second‐order optical nonlinearity, liquid crystallinity, or chirality simultaneously with long‐range magnetic order. Efforts also continue to design the ever‐elusive polymer magnets toward applications in industry. While providing a brief overview of the field of molecular magnetism, this chapter aims to highlight a few recent developments in it, including from the author's own lab.
Solvothermal Methods
Authors: Kumada Nobuhiro
Published: August 2017

A solvothermal reaction is defined as a chemical reaction that occurs in an aqueous or nonaqueous solvent at high temperature and pressure in a closed system. The definition includes other reactions at high temperature and pressure such as a hydrothermal reaction using water, an ammonothermal one using ammonia, a glycothermal one using glycol, and an ionothermal one using an ionic liquid as solvent.
Chemical Patterning on Surfaces and in Bulk Gels
Authors: Karthaus Olaf
Published: August 2017

Chemical patterns can be defined as patterns on a substrate that exhibit a chemical contrast, or as patterns that are formed by a chemical reaction, either on a surface or in bulk. This chapter classifies the surface pattern in further subgroups, depending on their formation technique (top‐down or bottom‐up), and gives some applications for surface patterns. The bulk patterns described here, Liesegang rings, are formed by a chemical reaction in diffusing electrolyte solutions in a gel. This technique to prepare a pattern is quite old, but still poorly understood, and their formation mechanism controversial.
Mechanical Properties
Authors: Schnabel Volker , Baben Moritz to , Music Denis , Clegg William J. , Schneider Jochen M.
Published: August 2017

This chapter introduces mechanical properties of materials in a way accessible to the solid‐state chemist. It discusses elastic and plastic properties, fracture of materials, information on elastic and nonelastic behavior, as well as friction and wear on the atomic scale, the length scale most familiar to the solid‐state chemist. Different plastic deformation mechanisms exist and all of them can be related to defects. The chapter then focuses on dislocation movement since it is the most common plastic deformation mechanism. An edge dislocation is characterized by a line vector L describing the border of the inserted half‐plane and the Burgers vector b describing the lattice distortion. The Burgers vector is constructed by following a continuous path around the dislocation with arbitrary distance from the dislocation core. Finally, the chapter describes experimental techniques enabling the characterization of mechanical properties.
Zeolite and Zeolite‐Like Materials
Authors: Chaikittisilp Watcharop , Okubo Tatsuya
Published: August 2017

Zeolites are crystalline microporous aluminosilicates that are constructed from corner‐sharing, tetrahedrally coordinatedTO4/2primary units (where T is a tetrahedral atom – silicon or aluminum). Thanks to their unique crystalline framework structures, well‐defined channels and cavities in a nanometer length scale, high surface areas, and several intrinsic properties arising from their anionic nature, zeolites have been widely used in various practical applications as adsorbents, ion exchangers, and catalysts. Zeolites have found their solid positions as key materials in industries and will continue to be the dominant industrial materials in future. Following a brief description of zeolite framework structures, in this chapter, the historical, fundamental, and recent aspects of zeolite synthesis are described. In addition, future prospects of zeolite toward the sustainable development are addressed.
Metal–Organic Frameworks: An Emerging Class of Solid‐State Materials
Authors: Mondloch Joseph E. , Klet Rachel C. , Howarth Ashlee J. , Hupp Joseph T. , Farha Omar K.
Published: August 2017

Metal–organic frameworks (
MOFs
) are built up from inorganic nodes (metal ions or polymetallic clusters) and multitopic organic linkers. Given that both of these components can be readily tuned, thousands of examples of
MOFs
have been prepared to date. In many instances
MOFs
are crystalline and highly porous that has driven researchers to investigate these materials for a handful of practical applications. In this chapter we give a brief overview of this emerging class of solid‐state materials. Along the way we highlight: the synthetic tools used to prepare
MOFs
; strategies used to activate (remove guest molecules from their pores)
MOFs
; several criteria for designing more robust
MOFs
; and several examples of where
MOFs
are being considered as solutions for practical applications.
Eliminating Core Electrons in Electronic Structure Calculations: Pseudopotentials andPAWPotentials
Authors: Goedecker Stefan , Saha Santanu
Published: August 2017

Pseudopotentials andPAWmethods are an important and widely used tool for the calculation of electronic and structural properties of all kinds of condensed matter systems such as molecules, clusters, surfaces, and solids. This chapter will introduce the basic concepts and discuss their accuracy as well as the interplay between their functional form and numerical efficiency.
Periodic Local Møller–Plesset Perturbation Theory of Second Order for Solids
Authors: Usvyat Denis , Maschio Lorenzo , Schütz Martin
Published: August 2017

Pseudopotentials
Many Body Perturbation Theory, Dynamical Mean Field Theory and All That
Authors: Biermann Silke , Lichtenstein Alexander
Published: August 2017

This chapter gives an introduction to the theoretical description of strongly correlated materials from first principles. Recent progress in the numerical solution of effective quantum impurity problems within continuous‐time Quantum Monte Carlo schemes has opened the way to efficient dynamical mean field theory‐based simulations of finite‐temperature properties of correlated solids. Here, we review the combinations of dynamical mean‐field theory (DMFT) with density functional theory (DFT) or first‐order many‐body perturbation theory (the so‐called “GW approximation”) from a general functional formulation point of view, putting them into perspective with dual fermion and boson approaches. The goal of these theoretical constructions is to retain the many‐body aspects of local atomic physics within the extended solid. We will describe the current state‐of‐the‐art and future challenges.
Spin Polarization
Authors: Seo Dong‐Kyun
Published: August 2017

Spin polarization in electronic systems is a fundamental phenomenon associated with electron–electron interactions. An open‐shell atom in its ground state exhibits unpaired electrons and hence carries a magnetic moment through spin polarization in valence orbitals. In a simplistic view, the magnetic moments would be aligned in parallel among neighboring atoms to maximize the lowering of the electron–election repulsion by taking advantage of the Pauli exclusion principle. However, energy lowering by chemical bond formation or electron delocalization favors double electron occupancy of bonding (delocalized) orbitals, leading to an antiparallel spin alignment or even to a spin unpolarized electronic structure. Observation of various magnetic behaviors indicates that neither of two competing effects is always dominant in molecules and solids. Challenge in understanding the competition and its consequence, especially in solid‐state compounds, is twofold. First, there exist diverse magnetic compounds that seemingly require different conceptual starting points to apprehend their properties. Second, different models for different types of the magnetism have been incoherent with disparate degrees of approximations and sophistications. This chapter is intended to examine those traditional models and to provide a unified conceptual model, under the name of “spin polarization perturbational orbital theory (SPPOT)” (Kübler, J.K. (2000)Theory of Itinerant Electron Magnetism, Clarendon Press/Oxford University Press, Oxford; Seo, D.K. (2006) Density functional perturbational orbital theory of spin polarization in electronic systems. I. Formalism.J. Chem. Phys.,125(15), 154105), in understanding the spin polarization phenomenon within the framework of Kohn–Sham spinpolarized density functional theory (KS‐SDFT).
Tight‐Binding Density Functional Theory:DFTB
Authors: Seifert Gotthard
Published: August 2017

A review of the foundations of the density functional theory based tight binding is given. The relation to the density functional theory as formulated by Hohenberg and Kohn is briefly sketched. The approximations that make it compatible with a tight‐binding representation are described and discussed. These approximations are densities and potentials are written as superpositions of atomic densities and potentials and many‐center terms are summarized together with nuclear repulsion energy terms in a way that they can be written as sum of pairwise repulsive terms. For small distances the nuclear repulsion dominates, whereas for large distances these terms vanish. The Kohn–Sham orbitals are expanded in a set of localized atom‐centered functions. They are represented in a minimal basis of optimized atomic orbitals of neutral atoms. The approximations lead to Hamilton and overlap matrices with only one‐ and two‐center contributions. Also, the self‐consistent charge extension, the treatment of weak interactions periodic boundary conditions, and linear response scheme for the calculation of optical properties are explained. The potential of “order‐N” treatments is critically discussed. Finally, some practical aspects, the limitations, and an outlook for improvements are presented.
Semiempirical Molecular Orbital Methods
Authors: Bredow Thomas , Jug Karl
Published: August 2017

This chapter gives a general overview of Hartree–Fock‐based semiempirical methods, their basic theory, strategies of integral approximation and parameter optimization, recent developments, and applications in biochemistry and materials science.
Superhard Materials
Authors: Riedel Ralf , Wiehl Leonore , Zerr Andreas , Zinin Pavel , Kroll Peter
Published: August 2017

The search for superhard materials is motivated by technical applications under extreme conditions. The term "superhard" usually denotes materials with Vickers hardness (HV) larger than 40 GPa. This chapter presents some classes of hardest compounds, and concentrates on novel nitrides and some carbides and carbonitrides. It summarizes the latest developments in modeling and synthesis as well as potential properties of advanced materials with super‐ and ultrahard mechanical properties. The chapter presents a short overview of hardness and elastic properties. The elastic properties of an isotropic homogeneous solid can be described by any two of the four quantities: Young's modulus, shear (or rigidity) modulus, bulk modulus, Poisson's ratio. The process of hardness determination involves various mechanisms, among which are volume compression, shear deformation, bond breaking, and creation and motion of dislocations. The phenomenological correlations between hardness and elastic properties of a material serve excellently to estimate hardness of a single crystal.
Functional Surfaces for Biomaterials
Authors: Nagai Akiko , Horiuchi Naohiro , Nakamura Miho , Wada Norio , Yamashita Kimihiro
Published: August 2017

Material surfaces and biological systems form interfaces that are metastable and change depending on circumstances. The preferable properties of the biomaterial surface are described by the term of biocompatibility. However, the desirable properties vary widely depending on the applications. Surface chemistry, surface topology, mechanical properties, and electric properties are representative key factors involved in the surface properties of biomaterials. This chapter focuses especially on electric properties of the biomaterials. Hydroxyapatite, the most well‐known inorganic biomaterial, can be electrically polarized by an electrical procedure. The surface properties, the wettability, and surface free energy, are changed by the polarization, and the polarization influences cultured cell behavior and biomimetic crystallization processes on the surfaces.
Activity of Zeolitic Catalysts
Authors: Meng Xiangju , Wang Liang , Xiao Feng‐Shou
Published: August 2017

Approximately nine‐out‐of‐ten chemical processes worldwide utilize heterogeneous catalysts currently, where selectivity for the shape/size of the reactant, product or intermediate together with stability are the vital aspects. Combination of selectivity and stability for zeolites offers unique structural and chemical features that can be beneficial for many commercially important reactions/processes. Typically, the introduction of zeolites into refinery operations has been revolutionary as it resulted in a significant increase in gasoline yield from catalytic cracking; zeolite catalysts are selective for the formation of light olefins from methanol and syngas and the production of chemicals and fuels for renewable carbon sources; the applications of zeolite catalysts for environmental protection offer good opportunities to develop selective catalytic reduction of harmful gases. In this chapter, an overview of the current and potential applications of zeolites as catalysts in academic and commercially important chemical industry reactions/processes is summarized.
Kinetic and transport effects on enzymatic biocatalysis resulting from the PEGylation of cofactors
Authors: Ozbakir Harun F. , Banta Scott
Published: August 2017

The utilization of cofactor‐dependent redox enzymes in bioprocess technologies requires low cost cofactor regeneration methods. PEGylated NAD(H) (PEG‐NAD(H)) has been utilized in enzyme membrane reactors as a means to recover the cofactor; however, there is a lack of understanding of the effect of PEGylation on enzymatic activity, especially on the relationship between biocatalysis and transport phenomena. To explore this further, two redox enzymes (formate dehydrogenase (FDH) from Saccharomyces cerevisiae and NAD(H)‐dependent d‐lactate dehydrogenase (nLDH) from Escherichia coli) have been chosen and the kinetic effects caused by cofactor modifications (with PEG of three different chain lengths) have been investigated. The PEGylation did not impact the cofactor dissociation constants and mass transfer was not the rate‐limiting step in biocatalysis for either enzyme. However, the PEG chain length had different impacts on the formation of enzyme/cofactor and/or enzyme/cofactor/substrate ternary complexes for the enzymes. © 2017 American Institute of Chemical Engineers AIChE J, 63: 12–17, 2018
Molecular dynamics study on the Apo‐ and Holo‐forms of 5‐lipoxygenase
Authors: Torras Juan , Maccarrone Mauro , Dainese Enrico
Published: August 2017

Lipoxygenases (LOXs) are nonheme iron‐containing enzymes catalyzing the dioxygenation of polyunsaturated fatty acids. LOX catalytic activity depends on the presence of iron in the active site and the iron removal is also able to affect the membrane binding properties of the enzyme. Leukotrienes biosynthesis is initiated by the action of 5‐LOX at the level of nuclear membrane and the mechanism of enzyme–membrane interaction is thought to involve structural flexibility and conformational changes at the level of the protein tertiary structure. In this study, we have analyzed by molecular dynamics simulations the conformational changes induced by iron removal in 5‐LOX. The data indicate that the degree of enzyme flexibility is related to the presence of iron into the active site that is able to stabilize the protein increasing its rigidity. These findings provide further evidence that the conformation and the functional activity of LOXs is tuned by the presence of iron at the active site, suggesting new approaches for the design of enzyme inhibitors.
Catalytic Transfer Hydrogenation of Furfural to Furfuryl Alcohol by using Ultrasmall Rh Nanoparticles Embedded on Diamine‐Functionalized KIT‐6
Authors: Neeli Chinna Krishna Prasad , Chung Young‐Min , Ahn Wha‐Seung
Published: August 2017

A Rh/ED‐KIT‐6 catalyst comprised of Rh nanoparticles embedded on mesoporous silica (KIT‐6) functionalized with N1‐[3‐(trimethoxysilyl)propyl]ethane‐1,2‐diamine was synthesized by Rh3+ adsorption and chemical reduction in the liquid phase. The structure of ED‐KIT‐6 and textural properties of the pristine and supported Rh catalysts, as well as particle size and chemical state of the Rh species were examined by various analytical methods. The homogeneous dispersion of ultrasmall Rh nanoparticles, approximately 1.2 nm in size, stabilized by the grafted diamine (ED) species was confirmed. Rh/ED‐KIT‐6 was applied to the transfer hydrogenation of furfural (FFR) to furfuryl alcohol (FAL) by using formic acid (FA) as the hydrogen source. The effect of the solvent and reaction parameters, such as temperature, reaction time, and FA/FFR ratio, were investigated. The Rh‐embedded catalyst exhibited a significantly high turnover frequency (TOF≈204 h−1) to that of Ru, Pd, or Ni‐based catalysts on KIT‐6. A plausible reaction mechanism was proposed after examining an independent FA decomposition reaction over the same Rh‐ED‐KIT‐6 catalyst. The heterogeneity of the catalyst was verified by a hot filtration experiment. The Rh/ED‐KIT‐6 could be reused for up to three cycles without any decrease in catalytic activity and selectivity, but the slow oxidation of Rh species was detected.
Post‐Synthetic Immobilization of Ni Ions in Porous‐Organic Polymer‐Graphene Composite for the Non‐Noble Metal Electrocatalytic Water Oxidation
Authors: Soliman Ahmed B. , Hassan Mohamed H. , Abugable Arwa A. , Karakalos Stavros G. , Alkordi Mohamed H.
Published: August 2017

The front cover artwork for Issue 15/2017 is provided by the group of Professor Alkordi at Zewail City of Science and Technology. The image shows a durable composite of porous‐organic polymer and graphene, metallated with Ni ions, which is highly active for water oxidation. See the Full Paper itself at https://doi.org/10.1002/cctc.201700601.
A New Pathway for Protein Haptenation by β‐Lactams
Authors: Pérez‐Ruíz Raúl , Lence Emilio , Andreu Inmaculada , Limones‐Herrero Daniel , González‐Bello Concepción , Miranda Miguel A. , Jiménez M. Consuelo
Published: August 2017

The covalent binding of β‐lactams to proteins upon photochemical activation has been demonstrated by using an integrated approach that combines photochemical, proteomic and computational studies, selecting human serum albumin (HSA) as a target protein and ezetimibe (1) as a probe. The results have revealed a novel protein haptenation pathway for this family of drugs that is an alternative to the known nucleophilic ring opening of β‐lactams by the free amino group of lysine residues. Thus, photochemical ring splitting of the β‐lactam ring, following a formal retro‐Staudinger reaction, gives a highly reactive ketene intermediate that is trapped by the neighbouring lysine residues, leading to an amide adduct. For the investigated1/HSA system, covalent modification of residues Lys414 and Lys525, which are located in sub‐domains IIIA and IIIB, respectively, occurs. The observed photobinding may constitute the key step in the sequence of events leading to photoallergy. Docking and molecular dynamics simulation studies provide an insight into the molecular basis of the selectivity of1for these HSA sub‐domains and the covalent modification mechanism. Computational studies also reveal positive cooperative binding of sub‐domain IIIB that explains the experimentally observed modification of Lys414, which is located in a barely accessible pocket (sub‐domain IIIA).
Creation of Optically Pure Crystals from a Meso‐Type Gold(I) Metalloligand with d‐ and l‐Amino Acids: A Coordination Trick
Authors: Itai Takuma , Kojima Tatsuhiro , Kuwamura Naoto , Konno Takumi
Published: August 2017

A unique example of a coordination system that creates optically pure crystals from a meso compound with d‐ and l‐amino acids is reported. The 1:1 reaction of a newly prepared meso digold(I) complex, [Au2(dcpe)(d‐Hpen)(l‐Hpen)] ([H21]), with Co(OAc)2 under aerobic conditions yielded a cationic AuI2CoIII trinuclear complex, [Au2Co(dcpe)(d‐pen)(l‐pen)]+ [2]+, in which [1]2− acts as a hexadentate‐N2,O2,S2 metalloligand to a CoIII center. Similar reactions with M(OAc)2 (M=Ni and Zn) produced analogous but neutral AuI2MII complexes, [Au2M(dcpe)(d‐pen)(l‐pen)] ([3M]). Complexes [2]+ and [3M] are chiral (C vs. A) at the octahedral CoIII and MII centers due to the arrangement of the N2,O2,S2 donor set. In addition, through spontaneous resolution, [3M] gave optically pure C‐[3M] and A‐[3M] crystals, showing the creation of homochirality from meso‐[1]2− and achiral M2+ through crystallization. Such a phenomenon was not observed for [2]+, which gave a racemic compound containing both C‐[2]+ and A‐[2]+.
Risk of being convicted of theft and other crimes in anorexia nervosa and bulimia nervosa: A prospective cohort study in a Swedish female population
Authors: Yao Shuyang , Kuja‐Halkola Ralf , Thornton Laura M. , Norring Claes , Almqvist Catarina , D'Onofrio Brian M. , Lichtenstein Paul , Långström Niklas , Bulik Cynthia M. , Larsson Henrik
Published: August 2017

Objective

We examined epidemiological associations between anorexia nervosa (AN) and bulimia nervosa (BN) and risks of committing theft and other crimes in a nationwide female population.

Method

Females born in Sweden during 1979–1998 (N = 957,106) were followed from age 15 for up to 20 years using information on clinically diagnosed AN and BN (exposures), convictions of theft and other crimes (outcomes), psychiatric comorbidities, and familial relatedness from Swedish national registers. We estimated hazard ratios (HRs) of criminality in exposed versus unexposed females using Cox proportional hazards regressions and explored how comorbidities and unmeasured familial factors explained the associations.

Results

The cumulative incidence of convictions of theft (primarily petty theft) and other crimes was higher in exposed females (AN: 11.60% theft, 7.39% other convictions; BN: 17.97% theft, 13.17% other convictions) than in unexposed females (∼5% theft, ∼6% other convictions). The significantly increased risk of being convicted of theft in exposed females (AN: HR = 2.51, 95% confidence interval = [2.29, 2.74], BN: 4.31 [3.68, 5.05]) was partially explained by comorbidities; unmeasured familial factors partially explained the association with convictions of theft in BN but not in AN. Females with BN had a doubled risk of convictions of other crimes, which was partially explained by comorbidities.

Discussion

Individuals with eating disorders had increased risk for convictions of theft and potentially other crimes. Results underscore the importance of regular forensic screening and encourage research on mechanisms underlying the relation between crime and eating disorder psychopathology and efforts to determine how best to address such relation in treatment.
Advances in the analysis of “less‐conventional” human body fluids: An overview of the CE‐ and HPLC‐MS applications in the years 2015–2017
Authors: Di Venere Monica , Viglio Simona , Cagnone Maddalena , Bardoni Anna , Salvini Roberta , Iadarola Paolo
Published: August 2017

Aim of this article is to focus the attention of the reader on the application of CE/MS and LC/MS to the analysis of human body fluids not currently used for the diagnosis of disorders and, for this reason, catalogued as “less/nonconventional” fluids, that is, tears, nasal secretions, cerumen, bronchoalveolar lavage fluid, sputum, exhaled breath condensate, nipple aspirate, breast milk, amniotic fluid, bile, seminal plasma, liposuction aspirate fluid, and synovial fluid. The pool of articles presented in this report demonstrates that, rather than being neglected, these fluids are an important resource for the evaluation of possible pathologic conditions. Thus, being a sort of mirror that reflects the normal internal characteristics and disease state of an individual, they benefit of an increasing appreciation. This review follows a previous report of this series and covers the latest developments in this field that have been published in specialist journals in the years 2015–2017.
Geochronology, geochemistry, and petrogenesis of the late Mesozoic Luoyang volcanics: Implications for the geodynamic evolution of the Zhejiang–Fujian region, SE China
Authors: Yang Yu‐Long , Ni Pei , Wu Chang‐Zhi , Ding Jun‐Ying , Zhu Ren‐Zhi
Published: August 2017

The Zhejiang–Fujian region, situated along the southeastern coast of China and in the eastern part of the Cathaysia Block, is characterized by large volumes of late Mesozoic granitoid volcanics. We present new zircon U–Pb ages, whole‐rock geochemistry, and Sr─Nd─Hf‐isotope data for 3 rhyolite porphyries from the Luoyang region (LY‐1, LY‐2, and LY‐3). We identify 2 magmatic events. In Stage 1 (146 Ma), rhyolite porphyry LY‐1 was produced by the partial melting of Proterozoic Mayuan Group amphibolites and metasediments. In Stage 2 (130–126 Ma), rhyolite porphyries LY‐2 and LY‐3 were generated by the continued melting of amphibolites but with only a minor contribution from metasedimentary rocks. The fractionation of plagioclase, biotite, titanite, and allanite (degree of fractionation 0.7–0.5) from an LY‐2 parent magma produced LY‐3. Our new data, together with other published data, indicate that minor volcanism, related to the initial northwestward subduction of the Paleo‐Pacific Plate beneath SE China, occurred in a continental arc setting in the Zhejiang–Fujian coastal region from 160 to 140 Ma but that the major period of volcanism took place from 140 to 120 Ma in a back‐arc setting and occurred because of rollback of the subducting slab.
Public strategies for improving eHealth integration and long‐term sustainability in public health care systems: Findings from an Italian case study
Authors: De Rosis Sabina , Nuti Sabina
Published: August 2017

eHealth is expected to contribute in tackling challenges for health care systems. However, it also imposes challenges. Financing strategies adopted at national as well regional levels widely affect eHealth long‐term sustainability. In a public health care system, the public actor is among the main “buyers” eHealth. However, public interventions have been increasingly focused on cost containment. How to match these 2 aspects? This article explores some central issues, mainly related to financial aspects, in the development of effective and valuable eHealth strategies in a public health care system: How can the public health care system (as a “buyer”) improve long‐term success and sustainability of eHealth solutions? What levers are available to match in the long period different interests of different stakeholders in the eHealth field? A case study was performed in the Region of Tuscany, Italy. According to our results, win‐win strategies should be followed. Investments should take into account the need to long‐term finance solutions, for sustaining changes in health care organizations for obtaining benefits. To solve the interoperability issues, the concept of the “platform approach” emerged, based on collaboration within and between organizations. Private sector as well as beneficiaries and final users of the eHealth solutions should participate in their design, provision, and monitoring. For creating value for all, the evidence gap and the financial needs could be addressed with a pull mechanism of funding, aimed at paying according to the outcomes produced by the eHealth solution, on the base of an ongoing monitoring, measurement, and evaluation of the outcomes.
Sensitive determination of typical phenols in environmental water samples by magnetic solid‐phase extraction with polyaniline@SiO2@Fe as the adsorbents before HPLC
Authors: Zhou Qingxiang , Yuan Yongyong , Wu Yalin , Liu Yongli
Published: August 2017

A novel magnetic core–shell material polyaniline@SiO2@Fe (PANI@SiO2@Fe) has been successfully synthesized and investigated as an effective adsorbent for the magnetic solid‐phase extraction of typical endocrine disrupting compounds such as bisphenol A, tetrabromobisphenol A, and 4‐nonylphenol from water samples. The morphology of the as‐prepared PANI@SiO2@Fe was characterized by transmission electron microscopy and X‐ray diffraction. The main parameters that influenced the enrichment performance such as the kind of eluent, amount of adsorbent, volume of eluent, adsorption time, elution time, ionic strength, pH, concentration of humic acid, and sample volume were investigated. Under the optimal conditions, a good linear relationship was found in the range of 0.05–100 μg/L for bisphenol A, 0.05–300 μg/L for tetrabromobisphenol A, and 0.05–250 μg/L for 4‐nonylphenol, respectively. The correlation coefficients are all above 0.995. The limits of detection were in the range of 0.009–0.04 μg/L, and precisions were under 3.73% (n = 6). The real water analysis indicated that the spiked recoveries were in the range of 92.9–98.9% (n = 3). All these results indicated that the developed method was an efficient tool for the analysis of bisphenol A, tetrabromobisphenol A, and 4‐nonylphenol.
Effect of settled diatom‐aggregates on benthic nitrogen cycling
Authors: Marzocchi Ugo , Thamdrup Bo , Stief Peter , Glud Ronnie N.
Published: August 2017

The marine sediment hosts a mosaic of microhabitats. Recently it has been demonstrated that the settlement of phycodetrital aggregates can induce local changes in the benthic O2 distribution due to confined enrichment of organic material and alteration of the diffusional transport. Here, we show how this microscale O2 shift substantially affects benthic nitrogen cycling. In sediment incubations, the settlement of diatom‐aggregates markedly enhanced benthic O2 and
consumption and stimulated
and
production. Oxygen microprofiles revealed the rapid development of anoxic niches within and underneath the aggregates. During 120 h following the settling of the aggregates, denitrification of
from the overlying water increased from 13.5 μmol m−2 h−1 to 24.3 μmol m−2 h−1, as quantified by 15N enrichment experiment. Simultaneously, N2 production from coupled nitrification‐denitrification decreased from 33.4 μmol m−2 h−1 to 25.9 μmol m−2 h−1, probably due to temporary inhibition of the benthic nitrifying community. The two effects were of similar magnitude and left the total N2 production almost unaltered. At the aggregate surface, nitrification was, conversely, very efficient in oxidizing
liberated by mineralization of the aggregates. The produced
was preferentially released into the overlying water and only a minor fraction contributed to denitrification activity. Overall, our data indicate that the abrupt change in O2 microdistribution caused by aggregates stimulates denitrification of
from the overlying water, and loosens the coupling between benthic nitrification and denitrification both in time and space. The study contributes to expanding the conceptual and quantitative understanding of how nitrogen cycling is regulated in dynamic benthic environments.
Biobased Oligomeric Esters Comprised of 1,3‐Propanediol, Succinic Acid, and Fatty Acids
Authors: Hackenberg Jason D. , Stebbins Nicholas D. , Uhrich Kathryn E.
Published: August 2017

Oligomers derived from renewable compounds, 1,3‐propanediol and succinic acid, are prepared through a solution polymerization method to afford a series of alcohol‐terminated oligomers with different molecular weight distributions. Fatty acid conjugation to the alcohol‐terminated oligomers yields novel fatty acid‐capped oligomers with unique physical properties (ranging from amorphous oils and waxes to semi‐crystalline solids), which may be controlled by tuning the molecular weight and fatty acid end‐groups. To assess the potential of these new materials to replace petroleum‐based ingredients in personal care and cosmetic formulations (for use as, e.g., viscosity modifiers, surfactants, and film‐formers), the effect of molecular weight and end‐group chain length on solution viscosity and surface tensions is examined, finding that the relative viscosities of solutions containing these oligomers increase as a function of oligomer concentration and molecular weight, while the surface tensions decrease primarily as a function of the fatty acid end‐group chain length.
Transcutaneous posterior tibial nerve electrostimulation with low dose trospium chloride: Could it be used as a second line treatment of overactive bladder in females
Authors: Abulseoud Amr , Moussa Ahmed , Abdelfattah Gaber , Ibrahim Ibrahim , Saba Emmanuel , Hassouna Mohamed
Published: August 2017

Aim

To evaluate the effect of adding low dose trospium chloride with transcutaneous posterior tibial nerve stimulation (TPTNS) in the treatment of overactive bladder (OAB) in females after failure of behavioral therapy.

Methods

We randomized 30 women with OAB, in two groups: G I received 30 min TPTNS, three times a week; GII received TPTNS plus 20 mg trospium chloride daily. OAB Symptom Score questionnaire (OABSS), Incontinence Impact Questionnaire‐short form 7 (IIQ‐7), 3 day voiding diary and urodynamics at weeks 0 and 8 were evaluated.

Results

The groups were similar before treatment. Eight weeks after treatment, the mean OABSS decreased significantly to 8.53 ± 1.30 for group II vs 10.0 ± 2.0 for GI (P < 0.024). The mean IIQ‐7 score decreased significantly to 51.86 ± 17.26 in group I vs 31.99 ± 9.26 in group II (P < 0.001). Before treatment, 11 (73.3%) and 4 (26.7%) patients in each group had moderate and poor quality of life (QoL), respectively. After treatment, 6 (40%) and 14 (93.3%) had good QoL, 7 (46.7%) and 1 (6.7%) had moderate QoL in GI and GII, respectively. Two (13.3%) patients in GI had poor QoL. The mean frequency was reduced to 8.60 ± 0.83 vs 10.60 ± 2.32 for GII and GI respectively (P = 0.006). The cystometric capacity increased from 263.40 ± 50.45 to 377.80 ± 112.92 mL (P = 0.001) for GII vs 250.13 ± 56.24 to 296.40 ± 99.0 mL (P = 0.026) for GI.

Conclusion

TPTNS combined with low dose trospium chloride proved to be more effective than TPTNS alone in the treatment of OAB in females.
Molecular alterations in pediatric brainstem gliomas
Authors: Porkholm Mikaela , Raunio Anna , Vainionpää Reetta , Salonen Tarja , Hernesniemi Juha , Valanne Leena , Satopää Jarno , Karppinen Atte , Oinas Minna , Tynninen Olli , Pentikäinen Virve , Kivivuori Sanna‐Maria
Published: August 2017

Background

Diffuse intrinsic pontine gliomas (DIPGs) have a dismal prognosis. Previously, diagnosis was based on a typical clinical presentation and magnetic resonance imaging findings. After the start of the era of biopsies, DIPGs bearing H3 K27 mutations have been reclassified into a novel entity, diffuse midline glioma, based on the presence of this molecular alteration. However, it is not well established how clinically diagnosed DIPG overlap with H3 K27‐mutated diffuse midline gliomas, and whether rare long‐term survivors also belong to this group.

Methods

We studied tumor samples obtained at diagnosis or upon autopsy from 23 children, including two long‐term survivors. Based on clinical, radiological, and histological findings, all tumors were previously diagnosed as DIPGs. All samples were analyzed for genetic alterations by next‐generation sequencing (NGS) and for protein expression by immunohistochemistry (IHC).

Results

H3 K27 was mutated in NGS or IHC in 20 patients, excluding both long‐term survivors. One of these long‐term survivors harbored a mutation in IDH1, formerly considered to be an alteration absent in pediatric diffuse brainstem gliomas. Other altered genes in NGS included TP53 (10 patients), MET and PDGFRA (3 patients each), VEGFR and SMARCA4 (2 patients each), and PPARγ, PTEN and EGFR in 1 patient, respectively. IHC revealed cMYC expression in 15 of 24 (63%) of all samples, exclusively in the biopsies.

Conclusions

Eighty‐seven percent of the tumors formerly diagnosed as DIPGs could be reclassified as H3 K27‐mutated diffuse midline gliomas. Both long‐term survivors lacked this alteration. Contrary to former conceptions, IDH1 mutations may occur also in pediatric brainstem gliomas.
Rapid infusion of rituximab is well tolerated in children with hematologic, oncologic, and rheumatologic disorders
Authors: Bernhardt M. Brooke , De Guzman Marietta M. , Grimes Amanda , Kirk Susan , Nelson Sheryl , Bergsbaken Jessica , Minard Charles G. , Despotovic Jenny McDade
Published: August 2017

Traditional administration of rituximab requires careful titration and may involve many hours to minimize the risk of reactions. The objective of this study was to evaluate the safety of rapid infusions of rituximab in a pilot group of children with hematologic, oncologic, and rheumatologic disorders, and to determine the incidence of rate‐related infusion reactions. Twenty patients enrolled in the study. All patients tolerated the rapid infusion of rituximab and no patient had an infusion‐related reaction. We conclude that rapid infusions of rituximab are well tolerated and safe in our pilot group of patients.
Microwave‐assisted facile synthesis of propargylamine library by robust nitro functionalized cross‐linked polystyrene resin supported Cu NPs
Authors: Sharma Anuj S. , Kaur Harjinder , Barot Nirav
Published: August 2017

In the present investigation, we study catalytic activity of copper nanoparticles stabilized onto a nitro functionalized polystyrene resin (Cu NPs@ Nitro‐Resin). The size of stabilized copper nanoparticles was found between 3 and 9 nm. This work reports a cost‐effective and sustainable protocol for the synthesis of propargylamines. Herein, we have developed microwave‐assisted synthesis of propargylamine from 3 components coupling of aldehyde, alkynes, and amines (A3 coupling) in truly heterogeneous catalytic system. Reaction parameters, such as solvent, catalyst concentration reaction time, and recyclability, were investigated, and reaction conditions were optimized. The present method has advantages such as environmentally benign, ease to handle, short reaction time (≈25 min), excellent yields (98%), low E‐factor (0.15), and high atom economy (94%).
Theoretical Investigation of Strain and Doping on the Raman Spectra of Monolayer MoS2
Authors: Kukucska G. , Koltai J.
Published: August 2017

Two‐dimensional heterostructures are generally extremely sensitive to perturbations due to the large surface–volume ratio. A widely used non‐destructive experimental technique to characterize these perturbations is the Raman spectroscopy. However, vibrational frequencies of monolayer MoS2 is proven to be non‐sensitive to perturbations such as strain and doping. In order to characterize the effect of these perturbations to the spectra we compute the frequencies and Raman intensities of monolayer MoS2 on the ab initio level. In agreement with previous experimental works, we show that the frequencies of the Raman active peaks ( and ) are rather non‐sensitive to strain or doping. On the other hand, we demonstrate that the intensity ratio depends strongly on the strain − thus it can be used as a supplementary method to characterize strain in the samples.
Application of beam on elastic foundation to the interaction between a corrugated box and pallet deckboard
Authors: Baker Matthew , Horvath Laszlo , White Marshall S. , Scott Mark
Published: August 2017

Corrugated boxes are ubiquitous in shipping and warehousing logistics. In physical distribution, corrugated boxes are often shipped in a unit load form where the interaction between the components determines the effectiveness and safety of the overall system. When lower stiffness pallets are used to support the corrugated boxes, the compression strength of boxes is reduced due to the uneven support conditions caused by the deforming top deckboards of the pallet. In this study, a modification of the principle of beam on elastic foundation was used to predict the effect of pallet deck stiffness on the performance of a corrugated box. In the model, the corrugated box acts as the elastic foundation, and the deckboard is represented as the beam. Pallet deck stiffness, pallet connection stiffness, and package stiffness are required model inputs. The resulting model was capable of predicting the normalized distribution of forces along the boxes' length sidewall but was not capable of predicting the compression strength of the box at failure.
Polymer‐spray mass spectrometric detection and quantitation of hydrophilic compounds and some narcotics
Authors: Dulay Maria T. , Zare Richard N.
Published: August 2017

Rationale

High‐throughput screening of biofluids is essential in monitoring concentration of a variety of drugs to determine their efficacy and toxicity. Organosiloxane polymers prepared by sol‐gel chemistry as sample supports, and electrospray ionization emitters in a single material and as an alternative to paper substrates, is described in this study.

Methods

Hydrophobic drugs and hydrophilic streptomycin were analyzed by polymer‐spray mass spectrometry with an LTQ‐Orbitrap mass spectrometer. Drug samples in urine (1–2 μL) were deposited on an OSX polymer, allowed to dry, then electrosprayed from the polymer tip into the mass spectrometer without sample pretreatment. The OSX polymers, whose polarity and porosity can be controlled, were prepared by sol‐gel chemistry where methyl‐substituted alkoxysilanes were hydrolyzed in the presence of a pore template and an acid catalyst.

Results

Five nanograms each of seven narcotic drugs were detected in <1 min (relative standard deviation (RSD) of response <1% for each drug). Calibration curves of cocaine and streptomycin in urine were used to establish the performance of the polymer. For sample 1 (n = 2), the mean recovery for cocaine was 81% with paper and 90% with polymer. Streptomycin is detected with polymer, not with paper; for samples 1 and 2 (n = 3), mean recovery was 97% and 95%, respectively.

Conclusions

Organosiloxane polymers achieve more sensitive analysis than paper, allowing for more accurate quantitation of both hydrophobic and hydrophilic drug compounds. The ability to tailor the polymer polarity and porosity allows for the synthesis of a wide range of polymers, and thus opens many possibilities for further development and applications.
Blood pressure and the risk of chronic kidney disease progression using multistate marginal structural models in the CRIC Study
Authors: Stephens‐Shields Alisa J. , Spieker Andrew J. , Anderson Amanda , Drawz Paul , Fischer Michael , Sozio Stephen M. , Feldman Harold , Joffe Marshall , Yang Wei , Greene Tom ,   CRIC Study Investigators
Published: August 2017

In patients with chronic kidney disease (CKD), clinical interest often centers on determining treatments and exposures that are causally related to renal progression. Analyses of longitudinal clinical data in this population are often complicated by clinical competing events, such as end‐stage renal disease (ESRD) and death, and time‐dependent confounding, where patient factors that are predictive of later exposures and outcomes are affected by past exposures. We developed multistate marginal structural models (MS‐MSMs) to assess the effect of time‐varying systolic blood pressure on disease progression in subjects with CKD. The multistate nature of the model allows us to jointly model disease progression characterized by changes in the estimated glomerular filtration rate (eGFR), the onset of ESRD, and death, and thereby avoid unnatural assumptions of death and ESRD as noninformative censoring events for subsequent changes in eGFR. We model the causal effect of systolic blood pressure on the probability of transitioning into 1 of 6 disease states given the current state. We use inverse probability weights with stabilization to account for potential time‐varying confounders, including past eGFR, total protein, serum creatinine, and hemoglobin. We apply the model to data from the Chronic Renal Insufficiency Cohort Study, a multisite observational study of patients with CKD.