bluuebunny/crossref_metadata_2025 huggingface dataset:
Smoking, pregnancy and the subgingival microbiome
Authors: Paropkari Akshay D. , Leblebicioglu Binnaz , Christian Lisa M. , Kumar Purnima S.
Published: July 2016

The periodontal microbiome is known to be altered during pregnancy as well as by smoking. However, despite the fact that 2.1 million women in the United States smoke during their pregnancy, the potentially synergistic effects of smoking and pregnancy on the subgingival microbiome have never been studied. Subgingival plaque was collected from 44 systemically and periodontally healthy non-pregnant nonsmokers (control), non-pregnant smokers, pregnant nonsmokers and pregnant smokers and sequenced using 16S-pyrotag sequencing. 331601 classifiable sequences were compared against HOMD. Community ordination methods and co-occurrence networks were used along with non-parametric tests to identify differences between groups. Linear Discriminant Analysis revealed significant clustering based on pregnancy and smoking status. Alpha diversity was similar between groups, however, pregnant women (smokers and nonsmokers) demonstrated higher levels of gram-positive and gram-negative facultatives, and lower levels of gram-negative anaerobes when compared to smokers. Each environmental perturbation induced distinctive co-occurrence patterns between species, with unique network anchors in each group. Our study thus suggests that the impact of each environmental perturbation on the periodontal microbiome is unique, and that when they are superimposed, the sum is greater than its parts. The persistence of these effects following cessation of the environmental disruption warrants further investigation.
Enhanced Information Exclusion Relations
Authors: Xiao Yunlong , Jing Naihuan , Li-Jost Xianqing
Published: July 2016

In Hall’s reformulation of the uncertainty principle, the entropic uncertainty relation occupies a core position and provides the first nontrivial bound for the information exclusion principle. Based upon recent developments on the uncertainty relation, we present new bounds for the information exclusion relation using majorization theory and combinatoric techniques, which reveal further characteristic properties of the overlap matrix between the measurements.
Disrupting GluA2-GAPDH Interaction Affects Axon and Dendrite Development
Authors: Lee Frankie Hang Fung , Su Ping , Xie Yu-Feng , Wang Kyle Ethan , Wan Qi , Liu Fang
Published: July 2016

GluA2-containing AMPA receptors (AMPARs) play a critical role in various aspects of neurodevelopment. However, the molecular mechanisms underlying these processes are largely unknown. We report here that the interaction between GluA2 and glyceraldehyde 3-phosphate dehydrogenase (GAPDH) is necessary for neuron and cortical development. Using an interfering peptide (GluA2-G-Gpep) that specifically disrupts this interaction, we found that primary neuron cultures with peptide treatment displayed growth cone development deficits, impairment of axon formation, less dendritic arborization and lower spine protrusion density. Consistently, in vivo data with mouse brains from pregnant dams injected with GluA2-G-Gpep daily during embryonic day 8 to 19 revealed a reduction of cortical tract axon integrity and neuronal density in post-natal day 1 offspring. Disruption of GluA2-GAPDH interaction also impairs the GluA2-Plexin A4 interaction and reduces p53 acetylation in mice, both of which are possible mechanisms leading to the observed neurodevelopmental abnormalities. Furthermore, electrophysiological experiments indicate altered long-term potentiation (LTP) in hippocampal slices of offspring mice. Our results provide novel evidence that AMPARs, specifically the GluA2 subunit via its interaction with GAPDH, play a critical role in cortical neurodevelopment.
Gravitational mass of positron from LEP synchrotron losses
Authors: Kalaydzhyan Tigran
Published: July 2016

General relativity(GR) is the current description of gravity in modern physics. One of the cornerstones of GR, as well as Newton’s theory of gravity, is the weak equivalence principle (WEP), stating that the trajectory of a freely falling test body is independent of its internal structure and composition. WEP is known to be valid for the normal matter with a high precision. However, due to the rarity of antimatter and weakness of the gravitational forces, the WEP has never been confirmed for antimatter. The current direct bounds on the ratio between the gravitational and inertial masses of the antihydrogen do not rule out a repulsive nature for the antimatter gravity. Here we establish an indirect bound of 0.13% on the difference between the gravitational and inertial masses of the positron (antielectron) from the analysis of synchrotron losses at the Large Electron-Positron collider (LEP). This serves as a confirmation of the conventional gravitational properties of antimatter without common assumptions such as, e.g., coupling of gravity to virtual particles, dynamics of distant astrophysical sources and the nature of absolute gravitational potentials.
Competition promotes the persistence of populations in ecosystems
Authors: Wang Tao , Duan Jinqiao , Liu Tong
Published: July 2016

Competition is one of the most common form in ecological systems, which plays important roles in population dynamics. However, the influences of competition on persistence of populations remain unclear when space effect is included. In this paper, we investigated a predator-prey model with competition and spatial diffusion. Based on pattern formations and time series of populations, we found that competitions induce the persistence of populations, which denies competitive exclusion principle. Moreover, we testify the robustness of these effects. Our results also suggest that space may lead to the emergence of new phenomenon in ecosystems.
Chronic UVB-irradiation actuates perpetuated dermal matrix remodeling in female mice: Protective role of estrogen
Authors: Röck Katharina , Joosse Simon Andreas , Müller Julia , Heinisch Nina , Fuchs Nicola , Meusch Michael , Zipper Petra , Reifenberger Julia , Pantel Klaus , Fischer Jens Walter
Published: July 2016

Chronic UVB-exposure and declined estradiol production after menopause represent important factors leading to extrinsic and intrinsic aging, respectively. Remodeling of the extracellular matrix (ECM) plays a crucial role in both responses. Whether the dermal ECM is able to recover after cessation of UVB-irradiation in dependence of estradiol is not known, however of relevance when regarding possible treatment options. Therefore, the endogenous sex hormone production was depleted by ovariectomy in female mice. Half of the mice received estradiol substitution. Mice were UVB-irradiated for 20 weeks and afterwards kept for 10 weeks without irradiation. The collagen-, hyaluronan- and proteoglycan- (versican, biglycan, lumican) matrix, collagen cleavage products and functional skin parameters were analyzed. The intrinsic aging process was characterized by increased collagen fragmentation and accumulation of biglycan. Chronic UVB-irradiation additionally augmented the lumican, versican and hyaluronan content of the dermis. In the absence of further UVB-irradiation the degradation of collagen and accumulation of biglycan in the extrinsically aged group was perpetuated in an excessive matter. Whereas estradiol increased the proteoglycan content, it reversed the effects of the perpetuated extrinsic response on collagen degradation. Suspension of the intrinsic pathway might therefore be sufficient to antagonize UVB-evoked long-term damage to the dermal ECM.
Efficacy of repetitive transcranial magnetic stimulation with quetiapine in treating bipolar II depression: a randomized, double-blinded, control study
Authors: Hu Shao-hua , Lai Jian-bo , Xu Dong-rong , Qi Hong-li , Peterson Bradley S. , Bao Ai-min , Hu Chan-chan , Huang Man-li , Chen Jing-kai , Wei Ning , Hu Jian-bo , Li Shu-lan , Zhou Wei-hua , Xu Wei-juan , Xu Yi
Published: July 2016

The clinical and cognitive responses to repetitive transcranial magnetic stimulation (rTMS) in bipolar II depressed patients remain unclear. In this study, thirty-eight bipolar II depressed patients were randomly assigned into three groups: (i) left high-frequency (n = 12), (ii) right low-frequency (n = 13), (iii) sham stimulation (n = 13), and underwent four-week rTMS with quetiapine concomitantly. Clinical efficacy was evaluated at baseline and weekly intervals using the 17-item Hamilton Depression Rating Scale (HDRS-17) and Montgomery-Asberg Depression Rating Scale (MADRS). Cognitive functioning was assessed before and after the study with the Wisconsin Card Sorting Test (WCST), Stroop Word-Color Interference Test (Stroop), and Trail Making Test (TMT). Thirty-five patients were included in the final analysis. Overall, the mean scores of both the HDRS-17 and the MADRS significantly decreased over the 4-week trial, which did not differ among the three groups. Exploratory analyses revealed no differences in factor scores of HDRS-17s, or in response or remission rates. Scores of WCST, Stroop, or TMT did not differ across the three groups. These findings indicated active rTMS combined with quetiapine was not superior to quetiapine monotherapy in improving depressive symptoms or cognitive performance in patients with bipolar II depression.
Genome-wide transcriptomic analysis uncovers the molecular basis underlying early flowering and apetalous characteristic in Brassica napus L
Authors: Yu Kunjiang , Wang Xiaodong , Chen Feng , Chen Song , Peng Qi , Li Hongge , Zhang Wei , Hu Maolong , Chu Pu , Zhang Jiefu , Guan Rongzhan
Published: July 2016

Floral transition and petal onset, as two main aspects of flower development, are crucial to rapeseed evolutionary success and yield formation. Currently, very little is known regarding the genetic architecture that regulates flowering time and petal morphogenesis in Brassica napus. In the present study, a genome-wide transcriptomic analysis was performed with an absolutely apetalous and early flowering line, APL01 and a normally petalled line, PL01, using high-throughput RNA sequencing. In total, 13,205 differential expressed genes were detected, of which 6111 genes were significantly down-regulated, while 7094 genes were significantly up-regulated in the young inflorescences of APL01 compared with PL01. The expression levels of a vast number of genes involved in protein biosynthesis were altered in response to the early flowering and apetalous character. Based on the putative rapeseed flowering genes, an early flowering network, mainly comprised of vernalization and photoperiod pathways, was built. Additionally, 36 putative upstream genes possibly governing the apetalous character of line APL01 were identified and six genes potentially regulating petal origination were obtained by combining with three petal-related quantitative trait loci. These findings will facilitate understanding of the molecular mechanisms underlying floral transition and petal initiation in B. napus.
Unexpected suppression of spin–lattice relaxation via high magnetic field in a high-spin iron(iii) complex
Authors: Zadrozny Joseph M. , Graham Michael J. , Krzyaniak Matthew D. , Wasielewski Michael R. , Freedman Danna E.
Published: July 2016

The high-spin molecule [Fe(C5O5)3]3−displays a remarkable slowing of spin lattice relaxation upon application of a high magnetic field.
Light-controlled active release of photocaged ciprofloxacin for lipopolysaccharide-targeted drug delivery using dendrimer conjugates
Authors: Wong Pamela T. , Tang Shengzhuang , Mukherjee Jhindan , Tang Kenny , Gam Kristina , Isham Danielle , Murat Claire , Sun Rachel , Baker James R. , Choi Seok Ki
Published: July 2016

We report a light-controlled release mechanism for photocaged ciprofloxacin nanoconjugate. Validation of this bacteria-targeted strategy adds a novel modality to light-based therapies for wound treatments.
Aluminium salalens vs. salans: “Initiator Design” for the isoselective polymerisation of rac-lactide
Authors: McKeown Paul , Davidson Matthew G. , Kociok-Köhn Gabriele , Jones Matthew D.
Published: July 2016

Minor modification of ligand structure leads to interesting structural isomerism on complexation and a profound improvement of initiator activity.
Rationalising pKashifts in Bacillus circulans xylanase with computational studies
Authors: Xiao Kela , Yu Haibo
Published: July 2016

Molecular mechanism for pKashifts for the key residues in wild-type and mutants of BcX based on three different computational methods.
Retracted Article: Comprehensive insights into the charge dynamics process and excellent photoelectric properties of heterojunction solar cells
Authors: Liu Xiangyang , Wang Shun , Zheng Haiwu , Cheng Xiuying , Gu Yuzong
Published: July 2016

The collaborative separation process with ultrafast to fast transition, separation and shifting of photogenerated carriers.
Structural and electronic features of small hybrid organic–inorganic halide perovskite clusters: a theoretical analysis
Authors: Giorgi Giacomo , Yoshihara Tomohiro , Yamashita Koichi
Published: July 2016

We herein present the results of a series of calculations performed on some representative cluster models of hybrid organic–inorganic halide perovskites, (MA)jPbkXl (l = 2j + k; MA = methylammonium, +CH3NH3; X = halide).
Tailoring the properties of acetate-based ionic liquids using the tricyanomethanide anion
Authors: Lepre L. F. , Szala-Bilnik J. , Padua A. A. H. , Traïkia M. , Ando R. A. , Costa Gomes M. F.
Published: July 2016

The properties of the mixtures [C4C1Im][OAc](1−x)[C(CN)3]x are explained by a rearrangement of the hydrogen-bond network favouring the interaction of the acetate anion with the C2 position of the cation.
Towards scanning probe lithography-based 4D nanoprinting by advancing surface chemistry, nanopatterning strategies, and characterization protocols
Authors: Liu Xiaoming , Carbonell Carlos , Braunschweig Adam B.
Published: July 2016

Substrates with the chemical complexity of biointerfaces could be prepared by marrying recent synergistic advances in interfacial organic chemistry, soft-matter compatible nanofabrication, and emerging surface characterization tools.
Highly effective synthesis of NiO/CNT nanohybrids by atomic layer deposition for high-rate and long-life supercapacitors
Authors: Yu Lei , Wang Guilong , Wan Gengping , Wang Guizhen , Lin Shiwei , Li Xinyue , Wang Kan , Bai Zhiming , Xiang Yang
Published: July 2016

Uniform and high-efficiency NiO films coated on CNTs with controllable thickness were synthesized by an ALD method, exhibiting an excellent performance for supercapacitor applications.
Unusual κ1 coordination of a β-diketiminate ligand in niobium complexes
Authors: Ziegler Jessica A. , Bergman Robert G. , Arnold John
Published: July 2016

Incorporating the Cp ligand into a Nb-BDI-imido system results in a complex containing a κ1-(N) bound BDI from which a chloride can be abstracted or substituted with a hydride to cause the return of the typical bidentate binding.
CO2capture by amines in aqueous media and its subsequent conversion to formate with reusable ruthenium and iron catalysts
Authors: Kothandaraman Jotheeswari , Goeppert Alain , Czaun Miklos , Olah George A. , Surya Prakash G. K.
Published: July 2016

Conversion of carbon dioxide (CO2) captured from industrial sources (e.g.flue gas of power plants) or even from ambient air to formate through CO2capture and utilization (CCU) as a possible strategy to mitigate anthropogenic CO2emissions to the atmosphere is proposed.
Transitioning from multi-phase to single-phase microfluidics for long-term culture and treatment of multicellular spheroids
Authors: McMillan Kay S. , Boyd Marie , Zagnoni Michele
Published: July 2016

We present a new microfluidic protocol for spheroid based assays that combines the compartmentalisation properties of droplet microfluidics with controllable perfusion typical of single-phase microfluidics.
Correction: Dendrimeric magnetic nanoparticle cores with Co-phthalocyanine tags and their application in the synthesis of tetrahydrobenzo[b]pyran derivatives
Authors: Zolfigol Mohamad Ali , Safaiee Maliheh , Bahrami-Nejad Neda
Published: July 2016

Correction for ‘Dendrimeric magnetic nanoparticle cores with Co-phthalocyanine tags and their application in the synthesis of tetrahydrobenzo[b]pyran derivatives’ by Mohamad Ali Zolfigol et al., New J. Chem., 2016, 40, 5071–5079.
Recent developments in transition metal catalysis for quinazolinone synthesis
Authors: Maiden T. M. M. , Harrity J. P. A.
Published: July 2016

This review describes recent developments in the employment of catalytic methods for the synthesis of quinazolinones, an important class of heterocycles that are prevalent in a variety of important bio-active scaffolds.
Synthesis of (−) cephalosporolide E and (+) cephalosporolide F utilizing the vinylogous Mukaiyama type reaction with an α-chloro sulfide
Authors: Raghavan Sadagopan , Patel Javed Sardar , Ramakrishna K. V. S.
Published: July 2016

An asymmetric synthesis of (−)-cephalosporolide E and (+)-cephalosporolide F employing vinylogous Mukaiyama type reaction with an α-chloro sulfide, Noyori transfer hydrogenation and oxidative cyclization as the key steps is described.
Strategy to synthesise nano-engineered polymer nanocomposite with a mechanically strong interface: a highly flexible ammonia gas sensor
Authors: Mazumdar Payal , Chockalingam Sreekumar , Rattan Sunita
Published: July 2016

The work reported herein describes a facile strategy for synthesize of a highly flexible and free standing novel polymethyl methacrylate/nanographite platelets nanocomposite (P-NC) film through click chemistry.
Regioselective copper-diamine-catalyzed C–H arylation of 1,2,4-triazole ring with aryl bromides
Authors: Jamal Zaini , Teo Yong-Chua
Published: July 2016

A bench-top protocol using simple Cu-diamine catalysis for the regioselective C5–H arylation of 1,2,4-triazole ring with (hetero)aryl bromides.
Gadolinium-doped magnetite nanoparticles from a single-source precursor
Authors: Douglas F. J. , MacLaren D. A. , Maclean N. , Andreu I. , Kettles F. J. , Tuna F. , Berry C. C. , Castro M. , Murrie M.
Published: July 2016

A single source bimetallic precursor is used in the synthesis of octahedral Gd:Fe3O4nanoparticles in order to reduce separate nucleation.
Enhancement of charge transport properties of small molecule semiconductors by controlling fluorine substitution and effects on photovoltaic properties of organic solar cells and perovskite solar cells
Authors: Yun Jae Hoon , Park Sungmin , Heo Jin Hyuck , Lee Hyo-Sang , Yoon Seongwon , Kang Jinback , Im Sang Hyuk , Kim Hyunjung , Lee Wonmok , Kim BongSoo , Ko Min Jae , Chung Dae Sung , Son Hae Jung
Published: July 2016

Effects of fluorine substitution of small molecular semiconductor on charge transport and photovoltaic properties are systematically studied.
Pyrazolium-based electrolyte for solid-state dye-sensitized solar cells with high fill factor and open-circuit voltage
Authors: He Tong , Wang Ye Feng , Zeng Jing Hui
Published: July 2016

Further development of solid-state dye-sensitized solar cells (ssDSSCs) requires good fill factor as well as high photon to electron conversion efficiency.
Displacive disorder and spin frustration hosted multiferroic orders in pyrochlore–spinel composites
Authors: Altaf U Rahman Raja , Schmid-Beurmann Peter , Murugan Ramaswamy
Published: July 2016

Low temperature spin glass like behavior and high temperature dielectric relaxation have been observed in BNMO pyrochlore–spinel composites.
Nonlinear Distortion in Modern Hearing Aids
Authors: Lotterman Stephen H. , Kasten Roger N.
Published: July 2016

Nonlinear distortion was investigated in 367 new hearing aids. Among the first group of instruments examined, the level of harmonic distortion present at 500, 700, and 900 Hz was studied, together with the frequency and extent of maximum distortion. Ear-level instruments generally yielded lower distortion values than did body types. The frequency of maximum distortion tended to fall below 1000 Hz for body-worn instruments, while the frequencies at which maximum distortion occurred for the ear-level hearing aids were predominandy above 1000 Hz. The variability in total distortion exhibited within groups of fifteen instruments each of identical make and model was examined among a second group of instruments. Results for this procedure, which employed 60 dB SPL input signals and full-on acoustic gain settings, indicated that, although most of the instruments exhibited distortion products of less than 10% throughout their frequency range, total nonlinear distortion in excess of 20% was not uncommon among these hearing aids.
Clinical Measurement of Temporal Auditory Summation
Authors: Wright H. N.
Published: July 2016

The psychophysical tracking method utilizing a conventional Bekesy audiometer was evaluated as a clinical procedure for measuring temporal auditory summation at the threshold of audibility. It was determined that a number of procedural restraints, involving the relation between the physical parameters of short-duration tones and the psychophysiological operating characteristics of the auditory system, must be observed in order to obtain meaningful results on normal and hearing-impaired listeners. When these restraints are observed, measurement of temporal auditory summation at the threshold of audibility was shown to be a feasible clinical procedure requiring only six minutes to perform. A qualitative screening technique was developed that agreed well with subsequent quantitative determinations of complete temporal summation functions.

Results obtained from a listener with normal hearing in one ear and a moderate sensorineural hearing loss in his contralateral ear revealed that while the conventional analysis of threshold-duration functions is appropriate for listeners with normal hearing, it does not seem appropriate for the hearing-impaired listener. Because of this, a revised method of analysis for threshold-duration functions is proposed that appears appropriate for both normal and hearing-impaired listeners. Further analysis of the results on this listener showed that the normal and deviant results which were obtained are consistent with the fundamental theory of temporal auditory summation. They also suggest that threshold-duration functions may be a more sensitive index of a physiological disturbance at the level of the cochlea than the present direct and indirect measures of loudness recruitment.
The Role of Distinctive Features in Children’s Acquisition of Phonology
Authors: Menyuk Paula
Published: July 2016

This investigation studied the acquisition and proportion of correct usage of consonants by Japanese and American children; the consonant substitutions of children developing normal language and of children with articulation problems; and confusion in adults' recall of consonants. A system of distinctive features (gravity, diffuseness, stridency, nasality, continuancy, and voicing) was used to describe the behavior observed.

It was found that features played a hierarchical role in terms of acquisition and proportion of correct usage, as well as in terms of resistance to perceptual and productive confusion. The features also played differing roles depending on the task, the age of the subjects, and their status in learning the sound system of their language.
An Electromyographic Study of Consonant Articulation in Hearing-Impaired and Normal Speakers
Authors: Huntington Dorothy A. , Harris Katherine S. , Sholes George N.
Published: July 2016

The purpose of this study was to obtain comparative information on the articulation of some common consonants by a very small sample of normal and deaf talkers. Information on the organization of articulation was collected by electromyography. Electrodes were placed on some diagnostic locations on the facial and tongue musculature, and the patterns of contractions were measured for 11 common consonants spoken in a disyllabic frame. The results show that patterns of facial muscle contractions in the deaf speakers are in general correct, by comparison with normals, although they are generally exaggerated. On the other hand, tongue muscle patterns of the deaf speakers are stereotyped but frequently wrong, though there is no consistent pattern to the direction of the errors.
Modified Earpieces and CROS for High Frequency Hearing Losses
Authors: Dodds Elizabeth , Harford Earl
Published: July 2016

Persons with a high frequency hearing loss are difficult cases for whom to find suitable amplification. We have experienced some success with this problem in our Hearing Clinics using a specially designed earmold with a hearing aid. Thirty-five cases with high frequency hearing losses were selected from our clinical files for analysis of test results using standard, vented, and open earpieces. A statistical analysis of test results revealed that PB scores in sound field, using an average conversational intensity level (70 dB SPL), were enhanced when utilizing any one of the three earmolds. This result was due undoubtedly to increased sensitivity provided by the hearing aid. Only the open earmold used with a CROS hearing aid resulted in a significant improvement in discrimination when compared with the group’s unaided PB score under earphones or when comparing inter-earmold scores. These findings suggest that the inclusion of the open earmold with a CROS aid in the audiologist’s armamentarium should increase his flexibility in selecting hearing aids for persons with a high frequency hearing loss.
Improved affine arithmetic based optimisation model for interval power flow analysis
Authors: Xu Chao , Gu Wei , Gao Fei , Song Xiaohui , Meng Xiaoli , Fan Miao
Published: July 2016

Power flow (PF) problem need to be further studied when confronted with uncertainties brought in by the increasing use of renewable energy. This study proposes a new solution method based on linear approximation of the affine arithmetic (AA) based PF model and optimal solution technique incorporated with boundary load flow framework under generation and load data uncertainties. In each iteration solution step, non‐linear interval PF problem is modelled by the approximation technique with AA. Boundaries of state variables are explored by solving linear programming models with constraints reformed at given operating points. After optimisation process, new operating point is obtained and updated for further iteration solution step. Application of the proposed methodology is implemented in several IEEE benchmark test systems and results are demonstrated in details. Comparisons between the previous interval method and Monte Carlo simulations verify the effectiveness and better performance of the proposed method.
Update Schwangerschaftsrhinitis
Authors: Friebe-Hoffmann U. , Lindemann J.
Published: July 2016

Als sog. Schwangerschaftsrhinitis (SSR) wird eine mehrwöchige, schwangerschaftsbegleitende nasale Obstruktion bezeichnet, die sich durch eine Schwellung der Mukosa sowie vermehrte Sekretion ohne Hinweis auf eine Entzündung, Infektion, Allergie oder Raumforderung auszeichnet und deren Symptome nach der Geburt rasch wieder verschwinden. Die SSR zählt zu den endokrinen nasalen Hyperreaktivitäten. Etwa ein Viertel aller Schwangeren ist von diesem Krankheitsbild betroffen, das zu jedem Zeitpunkt der Schwangerschaft auftreten kann. Pathophysiologisch werden vor allem hormonelle Einflüsse diskutiert, Rauchen sowie eine vorbestehende Hausstaubmilbenallergie gelten als Risikofaktoren. Nachfolgend stellen wir ein stufentherapeutisches Konzept für die Behandlung der SSR vor und diskutieren die aktuelle Literatur.
Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether
Authors: Beaujean Pierre , Champagne Benoît
Published: July 2016

The static and dynamic first (β‖) and second (γ‖) hyperpolarizabilities of water, methanol, and dimethyl ether have been evaluated within the response function approach using a hierarchy of coupled cluster levels of approximation and doubly augmented correlation consistent atomic basis sets. For the three compounds, the electronic β‖ and γ‖ values calculated at the CCSD and CC3 levels are in good agreement with gas phase electric field-induced second harmonic generation (EFISHG) measurements. In addition, for dimethyl ether, the frequency dispersion of both properties follows closely recent experimental values [V. W. Couling and D. P. Shelton, J. Chem. Phys. 143, 224307 (2015)] demonstrating the reliability of these methods and levels of approximation. This also suggests that the vibrational contributions to the EFISHG responses of these molecules are small.
The effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple salts
Authors: Li Jicun , Wang Feng
Published: July 2016

The effects of decoupling the water-water and water-solute interactions are studied with selected mono-valent ions as the solute. Using the ion-water cross terms developed for the BLYPSP-4F water model, we replaced the water potential with WAIL, TIP4P, and TIP3P without changing the ion-water parameters. When the adaptive force matching (AFM) derived BLYPSP-4F model is replaced by the other AFM derived WAIL model, the difference in ion properties, such as hydration free energies, radial distribution functions, relative diffusion constants, is negligible, demonstrating the feasibility for combining AFM parameters from different sources. Interestingly, when the AFM-derived ion-water cross-terms are used with a non-AFM based water model, only small changes in the ion properties are observed. The final combined models with TIP3P or TIP4P water reproduce the salt hydration free energies within 6% of experiments. The feasibility of combining AFM models with other non-AFM models is of significance since such combinations allow more complex systems to be studied without specific parameterization. In addition, the study suggests an interesting prospect of reusing the cross-terms when a part of a general force field is replaced with a different model. The prevailing practice, which is to re-derive all cross-terms with combining rules, may not have been optimal.
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation
Authors: Mao Yuezhi , Horn Paul R. , Mardirossian Narbe , Head-Gordon Teresa , Skylaris Chris-Kriton , Head-Gordon Martin
Published: July 2016

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.
Vibration-induced electrical noise in a cryogen-free dilution refrigerator: Characterization, mitigation, and impact on qubit coherence
Authors: Kalra Rachpon , Laucht Arne , Dehollain Juan Pablo , Bar Daniel , Freer Solomon , Simmons Stephanie , Muhonen Juha T. , Morello Andrea
Published: July 2016

Cryogen-free low-temperature setups are becoming more prominent in experimental science due to their convenience and reliability, and concern about the increasing scarcity of helium as a natural resource. Despite not having any moving parts at the cold end, pulse tube cryocoolers introduce vibrations that can be detrimental to the experiments. We characterize the coupling of these vibrations to the electrical signal observed on cables installed in a cryogen-free dilution refrigerator. The dominant electrical noise is in the 5–10 kHz range and its magnitude is found to be strongly temperature dependent. We test the performance of different cables designed to diagnose and tackle the noise, and find triboelectrics to be the dominant mechanism coupling the vibrations to the electrical signal. Flattening a semi-rigid cable or jacketing a flexible cable in order to restrict movement within the cable, successfully reduces the noise level by over an order of magnitude. Furthermore, we characterize the effect of the pulse tube vibrations on an electron spin qubit device in this setup. Coherence measurements are used to map out the spectrum of the noise experienced by the qubit, revealing spectral components matching the spectral signature of the pulse tube.
Riemann-Hilbert approach for the FQXL model: A generalized Camassa-Holm equation with cubic and quadratic nonlinearity
Authors: Wang Zhen , Qiao Zhijun
Published: July 2016

In this paper, the inverse scattering transform associated with a Riemann-Hilbert problem is formulated for the FQXL model: a generalized Camassa-Holm equation mt=12k1[m(u2−ux2)]x+12k2(2mux+mxu),m=u−uxx, which was originally included in the work of Fokas [Physica D 87, 145 (1995)] and was recently shown to be integrable in the sense of Lax pair, bi-Hamilton structure, and conservation laws by Qiao, Xia, and Li [e-print arXiv:1205.2028v2 (2012)]. We have discussed the following properties: direct scattering problems and Jost solutions, asymptotical and analytical behavior of Jost solutions, the scattering equations in a Riemann-Hilbert problem, and the multi-soliton solutions of the FQXL model. Then, one-soliton and two-soliton solutions are presented in a parametric form as a special case of multi-soliton solutions.
Interface structure in nanoscale multilayers near continuous-to-discontinuous regime
Authors: Pradhan P. C. , Majhi A. , Nayak M. , Nand Mangla , Rajput P. , Shukla D. K. , Biswas A. , Rai S. K. , Jha S. N. , Bhattacharyya D. , Phase D. M. , Sahoo N. K.
Published: July 2016

Interfacial atomic diffusion, reaction, and formation of microstructure in nanoscale level are investigated in W/B4C multilayer (ML) system as functions of thickness in ultrathin limit. Hard x-ray reflectivity (XRR) and x-ray diffuse scattering in conjunction with x-ray absorption near edge spectroscopy (XANES) in soft x-ray and hard x-ray regimes and depth profiling x-ray photoelectron spectroscopy (XPS) have been used to precisely evaluate detailed interfacial structure by systematically varying the individual layer thickness from continuous-to-discontinuous regime. It is observed that the interfacial morphology undergoes an unexpected significant modification as the layer thickness varies from continuous-to-discontinuous regime. The interfacial atomic diffusion increases, the physical density of W layer decreases and that of B4C layer increases, and further more interestingly the in-plane correlation length decreases substantially as the layer thickness varies from continuous-to-discontinuous regime. This is corroborated using combined XRR and x-ray diffused scattering analysis. XANES and XPS results show formation of more and more tungsten compounds at the interfaces as the layer thickness decreases below the percolation threshold due to increase in the contact area between the elements. The formation of compound enhances to minimize certain degree of disorder at the interfaces in the discontinuous region that enables to maintain the periodic structure in ML. The degree of interfacial atomic diffusion, interlayer interaction, and microstructure is correlated as a function of layer thickness during early stage of film growth.
Vibrational effects on surface energies and band gaps in hexagonal and cubic ice
Authors: Engel Edgar A. , Monserrat Bartomeu , Needs Richard J.
Published: July 2016

Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range from −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.
Passive linearization of nonlinear resonances
Authors: Habib G. , Grappasonni C. , Kerschen G.
Published: July 2016

The objective of this paper is to demonstrate that the addition of properly tuned nonlinearities to a nonlinear system can increase the range over which a specific resonance responds linearly. Specifically, we seek to enforce two important properties of linear systems, namely, the force-displacement proportionality and the invariance of resonance frequencies. Numerical simulations and experiments are used to validate the theoretical findings.
Domain wall and interphase boundary motion in (1−x)Bi(Mg0.5Ti0.5)O3–xPbTiO3 near the morphotropic phase boundary
Authors: Tutuncu Goknur , Chen Jun , Fan Longlong , Fancher Chris M. , Forrester Jennifer S. , Zhao Jianwei , Jones Jacob L.
Published: July 2016

Electric field-induced changes in the domain wall motion of (1−x)Bi(Mg0.5Ti0.5)O3–xPbTiO3 (BMT-xPT) near the morphotropic phase boundary (MPB) where x = 0.37 (BMT-37PT) and x = 0.38 (BMT-38PT), are studied by means of synchrotron x-ray diffraction. Through Rietveld analysis and profile fitting, a mixture of coexisting monoclinic (Cm) and tetragonal (P4mm) phases is identified at room temperature. Extrinsic contributions to the property coefficients are evident from electric-field-induced domain wall motion in both the tetragonal and monoclinic phases, as well as through the interphase boundary motion between the two phases. Domain wall motion in the tetragonal and monoclinic phases for BMT-37PT is larger than that of BMT-38PT, possibly due to this composition's closer proximity to the MPB. Increased interphase boundary motion was also observed in BMT-37PT. Lattice strain, which is a function of both intrinsic piezoelectric strain and elastic interactions of the grains (the latter originating from domain wall and interphase boundary motion), is similar for the respective tetragonal and monoclinic phases.
Using logic models to enhance the methodological quality of primary health-care interventions: guidance from an intervention to promote nutrition care by general practitioners and practice nurses
Authors: Ball Lauren , Ball Dianne , Leveritt Michael , Ray Sumantra , Collins Clare , Patterson Elizabeth , Ambrosini Gina , Lee Patricia , Chaboyer Wendy
Published: July 2016

The methodological designs underpinning many primary health-care interventions are not rigorous. Logic models can be used to support intervention planning, implementation and evaluation in the primary health-care setting. Logic models provide a systematic and visual way of facilitating shared understanding of the rationale for the intervention, the planned activities, expected outcomes, evaluation strategy and required resources. This article provides guidance for primary health-care practitioners and researchers on the use of logic models for enhancing methodological rigour of interventions. The article outlines the recommended steps in developing a logic model using the ‘NutriCare’ intervention as an example. The ‘NutriCare’ intervention is based in the Australian primary health-care setting and promotes nutrition care by general practitioners and practice nurses. The recommended approach involves canvassing the views of all stakeholders who have valuable and informed opinions about the planned project. The following four targeted, iterative steps are recommended: (1) confirm situation, intervention aim and target population; (2) document expected outcomes and outputs of the intervention; (3) identify and describe assumptions, external factors and inputs; and (4) confirm intervention components. Over a period of 2 months, three primary health-care researchers and one health-services consultant led the collaborative development of the ‘NutriCare’ logic model. Primary health-care practitioners and researchers are encouraged to develop a logic model when planning interventions to maximise the methodological rigour of studies, confirm that data required to answer the question are captured and ensure that the intervention meets the project goals.
Biodegradation of high concentrations of formaldehyde by lyophilized cells of Methylobacterium sp. FD1
Authors: Yonemitsu Hiroshi , Shiozaki Emi , Hitotsuda Fumina , Kishimoto Noboru , Okuno Yoshiharu , Nakagawa Kazuki , Hori Koji
Published: July 2016

In the present study, Methylobacterium sp. FD1 utilizing formaldehyde was isolated from soil. The resting cells of FD1 degraded high concentrations of formaldehyde (~2.7 M) and produced formic acid and methanol that were molar equivalents of one-half of the degraded formaldehyde. This result suggests that formaldehyde degradation by FD1 is caused by formaldehyde dismutase. The optimal temperature and pH for formaldehyde degradation by the resting cells of FD1 were 40 °C and 5–7, respectively. The lyophilized cells of FD1 also degraded high concentrations of formaldehyde. The formaldehyde degradation activity of the lyophilized cells was maintained as the initial activity at 25 °C for 287 days. These results suggest that the lyophilized cells of FD1 are useful as formaldehyde degradation materials.
Structure and dynamics of European sports science textual contents: Analysis of ECSS abstracts (1996–2014)
Authors: Hristovski Robert , Aceski Aleksandar , Balague Natalia , Seifert Ludovic , Tufekcievski Aleksandar , Cecilia Aguirre
Published: July 2016

The article discusses general structure and dynamics of the sports science research content as obtained from the analysis of 21998 European College of Sport Science abstracts belonging to 12 science topics. The structural analysis showed intertwined multidisciplinary and unifying tendencies structured along horizontal (scope) and vertical (level) axes. Methodological (instrumental and mode of inquiry) integrative tendencies are dominant. Theoretical integrative tendencies are much less detectable along both horizontal and vertical axes. The dynamic analysis of written abstracts text content over the 19 years reveals the contextualizing and guiding role of thematic skeletons of each sports science topic in forming more detailed contingent research ideas and the role of the latter in stabilizing and procreating the former. This circular causality between both hierarchical levels and functioning on separate characteristic time scales is crucial for understanding how stable research traditions self‐maintain and self‐procreate through innovative contingencies. The structure of sports science continuously rebuilds itself through use and re‐use of contingent research ideas. The thematic skeleton ensures its identity and the contingent conceptual sets its flexibility and adaptability to different research or applicative problems.
Prior Task Experience and Comparable Stimulus Exposure Nullify Focal and Nonfocal Prospective Memory Retrieval Differences
Authors: Hicks Jason L. , Franks Bryan A. , Spitler Samantha N.
Published: July 2016

We explored the nature of focal versus nonfocal event-based prospective memory retrieval. In the context of a lexical decision task, people received an intention to respond to a single word (focal) in one condition and to a category label (nonfocal) for the other condition. Participants experienced both conditions, and their order was manipulated. The focal instruction condition was a single word presented multiple times. In Experiment 1, the stimuli in the nonfocal condition were different exemplars from a category, each presented once. In the nonfocal condition retrieval was poorer and reaction times were slower during the ongoing task as compared to the focal condition, replicating prior findings. In Experiment 2, the stimulus in the nonfocal condition was a single category exemplar repeated multiple times. When this single-exemplar nonfocal condition followed in time the single-item focal condition, focal versus nonfocal performance was virtually indistinguishable. These results demonstrate that people can modify their stimulus processing and expectations in event-based prospective memory tasks based on experience with the nature of prospective cues and with the ongoing task.
A positive proportion of locally soluble hyperelliptic curves over ℚ have no point over any odd degree extension
Authors: Bhargava Manjul , Gross Benedict , Wang Xiaoheng
Published: July 2016

A hyperelliptic curve over

Q

\mathbb Q

is called “locally soluble” if it has a point over every completion of

Q

\mathbb Q

. In this paper, we prove that a positive proportion of hyperelliptic curves over

Q

\mathbb Q

of genus

g
≥
1

g\geq 1

are locally soluble but have no points over any odd degree extension of

Q

\mathbb Q

. We also obtain a number of related results. For example, we prove that for any fixed odd integer

k
>
0

k > 0

, the proportion of locally soluble hyperelliptic curves over

Q

\mathbb Q

of genus

g
g

having no points over any odd degree extension of

Q

\mathbb Q

of degree at most

k
k

tends to

1
1

as

g
g

tends to infinity. We also show that the failures of the Hasse principle in these cases are explained by the Brauer-Manin obstruction. Our methods involve a detailed study of the geometry of pencils of quadrics over a general field of characteristic not equal to

2
2

, together with suitable arguments from the geometry of numbers.
Neuroendocrine tumours of the gynecological tract
Authors: Reed Nicholas S.
Published: July 2016

Purpose of review

The purpose of this article will be to review neuroendocrine tumours (NETs) of the gynaecological tract. NETs are generally considered to be uncommon and primary tumours in the gynaecological tract on arrival rare or very rare. It is important to distinguish true primary tumours from metastatic as the management is very different. These tumours ranged from highly aggressive small cell carcinomas (SCCs) sometimes associated with secretion of neuropeptides that may be functional and cause distinctive syndromes. On the other hand, the well differentiated low-grade NETs generally behave in a very indolent manner with an excellent prognosis. Very recent new data have identified a molecular marker for small cell carcinomas of the ovary although as yet there is no associated candidate drug.

Recent findings

Recent developments include the identification of a molecular marker for small cell carcinomas of the ovary of hypercalcaemic type; this will help to identify these tumours more confidently. New therapeutic developments for well differentiated NETs include mammalian target of rapamycin pathway inhibitors and peptide receptor radionuclide therapy.

In summary, these are rare tumours with a low incidence although higher prevalence. They require a multidisciplinary approach to management and should be supervised by specialist teams familiar with NETs.