bluuebunny/crossref_metadata_2025 huggingface dataset:
A heterostructured PPy/ZnO layer assembled on a PAN nanofibrous membrane with robust visible-light-induced self-cleaning properties for highly efficient water purification with fast separation flux
Authors: Zhang Liyun , He Yi , Luo Pingya , Ma Lan , Fan Yi , Zhang Shihong , Shi Heng , Li Shuangshuang , Nie Yiling
Published: February 2020

A heterostructured PAN–PPy/ZnO nanofibrous membrane with superhydrophilicity/underwater superoleophobicity and regeneration capacity to efficiently and quickly remediate the complex oily sewage system.
Radiosensitization of HER2-positive esophageal cancer cells by pyrotinib
Authors: Lian Xiangyao , Zhu Cuimin , Lin Haishan , Gao Zhengxing , Li Guangxin , Zhang Ninggang , Cao Bangwei , Kang Yan
Published: February 2020

Radiation therapy is a widely used treatment for esophageal cancer. However, radiation resistance might result in a poor prognosis. Overexpression of HER2 has been related to adaptive radiation resistance. Pyrotinib is a HER2 inhibitor that shows an anti-tumor effect in breast cancer. The present study aims to explore the influence of pyrotinib combined with radiotherapy on HER2-positive esophageal cancer cells and explore the underlying mechanism. We screened two cell lines (TE-1 and KYSE30) that highly express HER2 from several human esophageal cancer cell lines. Cells were treated with pyrotinib or/and radiation. Cell proliferation, cell cycle distribution, and cell migration were measured. The protein levels involved in cell cycle and DNA repair were measured by Western blot. Results showed that pyrotinib inhibited HER2 activation and exerted an anti-proliferative effect in TE-1 and KYSE30 cells. Furthermore, it enhanced the anti-proliferative effect of radiation in these two cell lines. These effects might be via inhibiting HER2 phosphorylation, inducing G0/G1 arrest, and reducing EMT and DNA repair. Our results indicated that pyrotinib sensitivitied HER2 positive esophageal cancer cells to radiation treatment through various mechanisms. These findings may provide a new therapeutic strategy for treating HER2 positive esophageal cancer.
Voltage‐mode PAM4 driver with differential ternary R‐2R DAC architecture
Authors: Lim B. , Kim D. , Yoo C.
Published: February 2020

A voltage‐mode pulse‐amplitude modulation 4 (PAM4) driver with differential ternary R‐2R DAC architecture is described. The differential ternary R‐2R DAC provides three voltage levels with one R‐2R branch, whereas the conventional one provides only two. Therefore, much less R‐2R branches are required for a given number of output voltage levels. One of the three voltage levels is realised by simply short circuiting a differential input pair, saving power consumption. Implemented in 65 nm CMOS technology, the voltage‐mode PAM4 driver occupies 0.073 mm2 active silicon area and consumes 1.97 mW/Gbit/s from 1.0 V supply at 10 Gbit/s.
Erkrankungen der Tränendrüse
Authors: Schittkowski Michael P. , Storch Marcus W.
Published: February 2020

In der augenärztlichen Praxis sind pathologische Veränderungen der Tränendrüse(n) selten anzutreffen. Es überrascht daher nicht, dass sie in augenärztlichen Standardwerken häufig nicht im Detail dargestellt sind. Anliegen dieses Artikels ist es, kompakt notwendiges Basiswissen zusammenzustellen und den Bogen zu wichtigen aktuellen Publikationen zu spannen, um dem Leser nach der Lektüre eine umfassende Kenntnis für die tägliche Praxis zu vermitteln.
Mind the Gap – Forschung und Praxis im Dialog
Authors: Köllner Volker
Published: February 2020

Liebe Kolleginnen und Kollegen,

im Namen unserer beiden Fachgesellschaften DGPM und DKPM sowie des Berliner Kongressteams1 möchte ich Sie sehr herzlich zum Deutschen Kongress für Psychosomatische Medizin und Psychotherapie 2020 einladen.
Substitutionsbehandlung opioidabhängiger Menschen in der medizinischen Rehabilitation
Authors: Funke Wilma , Kuhlmann Thomas , Backmund Markus , Bischof Gallus , Lange Nikolaus , Preuss Ulrich , Rumpf Hans-Jürgen , Rüther Tobias , Thomasius Rainer , Batra Anil
Published: February 2020

Die Opioidsubstitution ist mittlerweile eine etablierte medizinische Maßnahme zur Behandlung opiatabhängiger Menschen. Fast 80 000 Menschen in Deutschland erhalten damit bessere medizinische und psychosoziale Lebensbedingungen.

Ungeachtet dessen ist eine Opioidabstinenz das erklärte langfristige Ziel der Behandlung, was allerdings für viele Betroffene nicht herstellbar ist. Unter Substitution ist allerdings der Zugang zu rehabilitativen Leistungen unseres medizinischen Systems erschwert. Um auch diesen Personen eine Chancengleichheit zu ermöglichen, hat der Dachverband der Suchtfachgesellschaft (DSG) ein Positionspapier erarbeitet.

Im Konsens der beteiligten Fachgesellschaften wird gefordert, Zugangsschwellen für abstinenzorientierte Angebote im ambulanten, teilstationären und stationären Setting zu senken, reguläre Behandlungsangebote unter durchgehender Substitution ohne eingangs formuliertes Abstinenzziel und Zugangsmöglichkeiten für eine allgemeinmedizinische Rehabilitation auch für Patienten in Substitutionsbehandlungen zu schaffen und stabil substituierten Menschen mit zusätzlichen psychischen Beeinträchtigungen einen leichteren Zugang zu ambulanten, teilstationären und stationären psychotherapeutischen Behandlung zu ermöglichen.
Trichothecenes from an Endophytic Fungus Alternaria sp. sb23
Authors: Gao Ying , Zhou Jia , Ruan Hanli
Published: February 2020

Three new (alterchothecenes A – C, 1 –3) and 3 known (4 –6) trichothecenes, along with 9 known compounds (7 –15), were isolated from the culture of Alternaria sp. sb23, an endophytic fungus separated from the root of Schisandra sphenanthera Rehd. et Wils. Their structures were elucidated by spectroscopic analyses, and the absolute configurations of 1–3 were determined through comparison of the experimental electronic circular dichroism (ECD) spectra and optical rotations with similar analogues. In vitro cytotoxicity tests of compounds 1–6 against human HT-29 colon carcinoma and human MCF-7 breast cancer cell lines indicated that 4–6 exhibited significant cytotoxic effects, with IC50 values ranging from 0.89 to 9.38 µM. And the potential of compounds 1–6 as tumor necrosis factor (TNF)-related apoptosis-inducing ligand (TRAIL) sensitizers in HT-29 cells was evaluated. The results revealed that combination treatment of TRAIL with compounds 1–6 synergistically decreased cell viability compared with the sole treatment with those compounds.
Stereodivergent Metal-Catalyzed Allene Cycloisomerizations
Authors: Reeves Ryan D. , Kinkema Caitlin N. , Landwehr Eleanor M. , Vine Logan E. , Schomaker Jennifer M.
Published: February 2020

Metal-catalyzed allene cycloisomerizations provide rapid entry into five-membered carbocyclic frameworks, a common motif in natural products and pharmaceuticals. While both Au(I) and Pd(0)-catalyzed allene cycloisomerizations give 5-endo-dig cyclization, Pd prefers the syn diastereomer in contrast to the anti isomer observed with Au. The change in stereoselectivity is proposed to arise from buildup of A1,3 strain during the key carbopalladation step to furnish the cycloisomerized products in moderate to good dr with yields comparable to Au(I) catalysts.
Iron Catalysis in Target Synthesis
Authors: DaBell Peter , Thomas Stephen P.
Published: February 2020

The use of iron-catalysed organic transformations in the total syntheses of natural products has increased significantly. Iron-catalysed cross-coupling reactions are now widely applied in total syntheses and many other transformations, such as alkene functionalisation, oxidation, and cyclisation. The development of these processes, as well as many examples of their use in target synthesis, is presented here.

1 Introduction

2 Cross-Coupling Reactions

3 Functionalisation of Unactivated Alkenes

4 Carbocyclisation Reactions

5 Oxidations

6 Further Examples

7 Conclusions
Perceptions of Clinical Decision-Making Skills among Saudi Nursing Students: A Comparative Study
Authors: AL-Dossary Reem Nassar , Dorgham Sherien Ragab Abdelsamed , Maniago Jestoni Dulva
Published: February 2020

Introduction As complexities in healthcare and medical technology increase, nursing students and newly graduated nurses may often feel less confident and have fewer skills in decision-making than experienced nurses.

Objective The main purpose of this article is to explore nurses’ perceptions of their clinical decision-making skills.

Materials and Methods A comparative, cross-sectional design was used to conduct a study at a college of nursing in the Eastern Province of Saudi Arabia. The sample consisted of students (n = 139) enrolled in bridging (n = 72) and undergraduate (basic; n = 67) programs.

Results Highly statistically significant differences were revealed between students in the bridging program and those in the undergraduate program. Those in the bridging program showed higher mean and median values than did undergraduate students, demonstrating better decision-making skills.

Conclusion Students in the bridging program have better decision-making skills compared with students in the baccalaureate program.
Comparison of Peripheral Arterial Blood Pressure in Individuals with and without Forward Head Posture
Authors: Kadu Dipti Vilas , Shetye Jaimala V. , Mehta Amita
Published: February 2020

Introduction Cervical spine is closely approximated with neurovascular structures. Therefore, misalignment of cervical spine so commonly seen today may lead to altered blood pressure (BP). There could be a relationship between head neck posture as measured by craniovertebral angle and peripheral arterial BP.

Aim The aim of this study is to compare peripheral arterial BP in individuals with and without forward head posture (FHP).

Study Design This is a comparative, prospective, observational study in healthy population.

Subjects and Methods A total of 150 students were selected randomly and screened so that there were equal and desired number of subjects in the two groups (64 in each group) for this comparative, prospective, observational study. Three readings of BP were taken in sitting position on brachial artery at interval of 2 to 3 minutes. One standard image was taken in lateral view used for measuring craniovertebral angle with “MB ruler software.” Craniovertebral angle, systolic blood pressure (SBP), and diastolic blood pressure (DBP) of the two groups were compared.

Results The aim of the study was to compare peripheral arterial BP in individuals with and without FHP. The mean SBP and DBP of both the groups were within the normal range as was expected because the subjects were young students with no clinical symptoms. However, it was seen that the mean SBP was significantly higher in subjects with FHP than in subjects without FHP (p = 0.0009).

Conclusion Peripheral arterial BP in individuals with FHP is statistically significantly higher than in individuals without FHP.
HRI London 2019: 10 Years of Excellence in Homeopathy Research
Authors: Roberts E. Rachel , Mosley Angelina J. , Tournier Alexander L.
Published: February 2020

The Homeopathy Research Institute's (HRI's) 4th International Research Conference took place in the heart of London from 14 to 16 June 2019. With 352 attendees from 38 countries, this was HRI's largest and most international conference to date. HRI London 2019 will be remembered for the highest quality scientific programme so far, combined with a vibrant, positive atmosphere throughout, making it the perfect way to celebrate HRI's 10th Anniversary. Here we summarise the science presented during the intense 2.5-day programme.
The Successful Usage of the DICOM Images Exchange System (ePACS) in the Czech Republic
Authors: Bruthans Jan
Published: February 2020

Background The picture archiving and communication system (PACS) has already replaced classic hard copy film technology. With new functions of PACS under consideration, attention turns to the sharing of medical images between different institutions. The Czech Republic is one of the few countries using a nation-wide medical images exchange system known as ePACS. It is based on dedicated hardware and one central router, although theoretical models tend to prefer cloud-based sharing.

Objective Despite its simple design and lack of advanced features, this system has successively evolved into a widely used tool. The aim of this article is to offer an overview of its use and functions and to show that even a simple system can be widely used.

Methods Using data from the producer of ePACS (the ICZ company) and from other sources, the system was described and data about its performance have been obtained.

Results Every acute-care hospital (140) and about a quarter of outpatient facilities (105) in the Czech Republic are now equipped with ePACS and are therefore able to share medical images. The number of studies transmitted rises every year, from 12,000 in 2008 to more than 640,000 in 2018, which is approximately 4% of all studies produced. The system was primarily designed and is used to share images between acute-care hospitals but a very special usage has also evolved, as it is employed in a teleradiology service with private enterprises too.

Conclusion ePACS is expanding in the Czech Republic despite having only limited functions and despite its principle that simply copies a classic workflow when sending studies on Compact Discs. Although other systems for image sharing might be more advanced, ePACS brings to the Czech health care system the capability to exchange medical images on a national level.
Extramedullary Guide Alignment Is not Affected by Obesity in Primary Total Knee Arthroplasty
Authors: Compton Jocelyn , Owens Jessell , Otero Jesse , Noiseux Nicolas , Brown Timothy
Published: February 2020

Coronal alignment of the tibial implant correlates with survivorship of total knee arthroplasty (TKA), especially in obese patients. The purpose of this study was to determine if obesity affects coronal plane alignment of the tibial component when utilizing standard extramedullary tibial guide instrumentation during primary TKA. A retrospective review from June 2017 to February 2018 identified 142 patients (162 primary TKAs). There were 88 patients (100 knees) with body mass index (BMI) < 35 kg/m2 and 54 patients (62 knees) with BMI ≥ 35.0 kg/m2. The cohorts did not differ in age (p = 0.37), gender (p = 0.61), or Charlson's comorbidity index (p = 0.54). Four independent reviewers measured the angle between the base of the tibial component and the mechanical axis of the tibia on the anteroposterior view of long-leg film at first postoperative clinic visit. Outliers were defined as patients with greater than 5 degrees of varus or valgus alignment (n = 0). Reoperations and complications were recorded to 90 days postoperatively. There was no significant difference in mean tibial coronal alignment between the two groups (control alignment 90.8 ± 1.2 degree versus obese alignment 90.8 ± 1.2 degree, p = 0.91). There was no difference in varus versus valgus alignment (p = 0.19). There was no difference in the number of outliers (two in each group, p = 0.73). There was no difference in rate of reoperation (p = 1.0) or complication (p = 0.51). Obesity did not affect coronal plane alignment of the tibial component when using an extramedullary guide during primary TKA in our population.
Steiner triangular drop dynamics
Authors: Wesson Elizabeth , Steen Paul
Published: February 2020

Steiner’s circumellipse is the unique geometric regularization of any triangle to a circumscribed ellipse with the same centroid, a regularization that motivates our introduction of the Steiner triangle as a minimal model for liquid droplet dynamics. The Steiner drop is a deforming triangle with one side making sliding contact against a planar basal support. The center of mass of the triangle is governed by Newton’s law. The resulting dynamical system lives in a four dimensional phase space and exhibits a rich one-parameter family of dynamics. Two invariant manifolds are identified with “bouncing” and “rocking” periodic motions; these intersect at the stable equilibrium and are surrounded by nested quasiperiodic motions. We study the inherently interesting dynamics and also find that this model, however minimal, can capture space–time symmetries of more realistic continuum drop models.
Many-body effects due to the electron–electron interaction in silicene under an applied exchange field: The case of valley–spin coupling
Authors: Mirzaei M. , Vazifehshenas T. , Salavati-fard T. , Farmanbar M. , Tanatar B.
Published: February 2020

We investigate the many-body effects induced by the electron–electron interaction in a valley–spin-polarized silicene under a perpendicularly applied exchange field. We calculate the real and imaginary parts of the self-energy within the leading order dynamical screening approximation where the screened interaction is obtained from the random phase approximation. Our study on the valley- and spin-dependent real and imaginary parts of the self-energy indicates that the different coupled valley–spin subbands may exhibit distinct characteristics. Moreover, we obtain the corresponding spectral functions and find that the plasmaron and quasiparticle peaks have different spectral weights and broadenings in all states. Interestingly, it seems that there are clear dependencies for the position and broadening of the peaks on valley–spin indexes. In addition, we study the effect of the electron–electron interaction on the renormalized velocity in the on-shell approximation and show that the renormalized velocity in gapped states becomes greater, and in gapless states, it becomes smaller as the wave vector grows.
Solitary waves and double layers in an inhomogeneous electronegative plasma with heavier negative ions
Authors: Shan Shaukat Ali , Haque Q.
Published: February 2020

The linear dispersion relation and partial differential equations are derived for the electronegative plasma with heavier negative ions embedded in an ambient magnetic field. The appropriate transformation is used to study the nonlinear structures without introducing multi-scale expansion of various quantities. The nonlinear partial differential equation obtained sustains nonlinear structures like solitons and double layers. All the linear waves and the nonlinear structures like solitons and double layers are found to be modified predominantly under the influence of superthermal particles, density inhomogeneity, electron populations, and positive to negative heavy ion ratios.
Machine learning for interatomic potential models
Authors: Mueller Tim , Hernandez Alberto , Wang Chuhong
Published: February 2020

The use of supervised machine learning to develop fast and accurate interatomic potential models is transforming molecular and materials research by greatly accelerating atomic-scale simulations with little loss of accuracy. Three years ago, Jörg Behler published a perspective in this journal providing an overview of some of the leading methods in this field. In this perspective, we provide an updated discussion of recent developments, emerging trends, and promising areas for future research in this field. We include in this discussion an overview of three emerging approaches to developing machine-learned interatomic potential models that have not been extensively discussed in existing reviews: moment tensor potentials, message-passing networks, and symbolic regression.
Parametric interaction between ELF and VLF waves: 3D LSP simulation results
Authors: Main D. , Sotnikov V.
Published: February 2020

We have investigated a non-linear parametric interaction between Extremely Low Frequency (ELF) and Very Low Frequency (VLF) waves using the Large Scale Plasma (LSP) simulation code in three dimensions. We have forced linear modes in the plasma at ELF and VLF frequencies through a direct excitation of the wave electric field. The modes are forced using traveling plane waves which propagate at specific values of the wave-vector and frequency consistent with the whistler and Fast Magnetosonic dispersion relations. We demonstrate, using a Lagrangian fluid model in LSP, that an electromagnetic ELF wave and a quasi-electrostatic VLF wave can parametrically couple to excite electromagnetic whistler waves. We also show the formation of multiple sidebands around the carrier VLF wave. This work serves to further validate a model developed in Sotnikov et al. [J. Geophys. Res. 99, 8917 (1994); J. Geophys. Res. 96, 11363 (1991)] and adapted by Mishin and Sotnikov [Plasma Phys. Controlled Fusion 59, 124003 (2017)] to explain the observations of whistler waves in the plasmasphere [E. Mishin and V. Sotnikov, Plasma Phys. Controlled Fusion 59, 124003 (2017) and Mishin et al., Geophys. Res. Lett. 38, L21101 (2011)].
Deviations from Gaussianity in deterministic discrete time dynamical systems
Authors: Wouters Jeroen
Published: February 2020

In this paper, we examine the deviations from Gaussianity for two types of a random variable converging to a normal distribution, namely, sums of random variables generated by a deterministic discrete time map and a linearly damped variable driven by a deterministic map. We demonstrate how Edgeworth expansions provide a universal description of the deviations from the limiting normal distribution. We derive explicit expressions for these asymptotic expansions and provide numerical evidence of their accuracy.
Demonstration of n-type behavior in catalyst-free Si-doped GaAs nanowires grown by molecular beam epitaxy
Authors: Ruhstorfer Daniel , Mejia Simon , Ramsteiner Manfred , Döblinger Markus , Riedl Hubert , Finley Jonathan J. , Koblmüller Gregor
Published: February 2020

The realization of n-type conduction in directly bottom-up grown Si-doped GaAs nanowires (NWs) by molecular beam epitaxy has remained a long-standing challenge. Unlike the commonly employed vapor–liquid−solid growth, where the amphoteric nature of Si dopants induces p-type conduction, we report a completely catalyst-free, selective area molecular beam epitaxial growth that establishes n-type behavior under Si doping. The vapor–solid selective area growth on prepatterned Si (111) substrates is enabled by an important in situ substrate pretreatment to create an As-terminated 1 × 1-Si(111) substrate necessary for the growth of [111]-oriented GaAs:Si NWs with a large aspect ratio and high yield. Correlated resonant Raman scattering and single-NW micro-photoluminescence (μPL) experiments confirm the n-type nature of the Si-doped GaAs NWs evidenced by a dominant SiGa local vibrational Raman mode, a distinct band filling effect (up to > 10 meV) along with increased PL peak broadening upon increased Si concentration. Excessive Si doping is further found to induce some auto-compensation evidenced by red-shifted PL and the appearance of minor SiAs and SiGa–SiAs pair-like local vibrational Raman modes. Employing excitation power dependent μPL, we further discern signatures in below-gap defect luminescence (∼1.3–1.45 eV) arising from structural defects and Si dopant-point defect complexes.
Intense green elastico-mechanoluminescence from KZn(PO3)3:Tb3+
Authors: Chen Huimin , Wu Li , Sun Tongqing , Dong Rui , Zheng Zhongzhong , Kong Yongfa , Zhang Yi , Xu Jingjun
Published: February 2020

Mechanoluminescent (ML) materials have important applications in the field of mechanical detection. To accelerate the application of ML materials, the expansion of ML materials is essential. Herein, a green ML phosphor KZn(PO3)3:Tb3+ was prepared via a high temperature solid state reaction method. Tb3+ ions occupy the Zn2+ sites, and the defects are generated due to charge compensation, which can serve as the trap center for capturing carriers and are verified by thermoluminescence (TL). The flexible structure framework of KZn(PO3)3 not only provides enough space for defects in the lattice, but also generates great strain energy when applied with forces. KZn(PO3)3:Tb3+ shows a sensitive reaction to different mechanical forces, which indicates it a potential ML material for use in intelligent sensors.
Plasmon charge transfer dynamics in layered Au–ZnO nanocomposites
Authors: Gogurla Narendar , Chowdhury Rup K. , Battacharya Sayantan , Datta Prasanta K. , Ray Samit K.
Published: February 2020

Understanding the charge transfer dynamics at the interface of metals and semiconductors has received much attention in efficient plasmonic induced photonic devices. Here, we present ultrafast charge transfer dynamics in Au–ZnO nanocomposite systems by exciting them in interband and intraband levels of Au with pump energies higher (2.48 eV) and lower (1.96 eV) than the threshold energy for interband transition (2.4 eV), using the femtosecond time-resolved pump-probe technique. The spectral responses for both the excitations exhibit different behaviors, and these variations are quantitatively interpreted in terms of pump-induced changes in the dielectric constant of Au. It is found from the temporal dynamics that the electron–phonon component in the Au–ZnO system decays relatively faster (∼3 ps in the multilayer Au–ZnO) than that observed in the Au sample (∼7 ps in Au) for both the pump energies. The transfer of highly energetic hot electrons from Au nanoparticles to ZnO across the Schottky barrier results in an accessible optical response for wide bandgap ZnO in the visible to infrared range via plasmon charge collection. The calculated charge transfer rate in the Au–ZnO system is found to be (>1011 s−1). Our results demonstrate the pump excitation dependent ultrafast plasmon charge behavior in an optically active Au–ZnO system that can be attractive for efficient plasmonic-based hybrid photonic devices.
LaScO3/SrTiO3: A conducting polar heterointerface of two 3d band insulating perovskites
Authors: Kumar Sumit , Kaswan Jyoti , Satpati Biswarup , Shukla A. K. , Gahtori Bhasker , Pulikkotil J. J. , Dogra Anjana
Published: February 2020

This work reports a quasi-two-dimensional electron gas (q-2DEG) system at the interface of two wideband-gap insulators, (TiO2-terminated) SrTiO3 and LaScO3, with a minimum thickness of 4-unit cell (uc). The highly crystalline and abrupt heterointerface is confirmed with high-resolution electron microscopy. The mixed Ti4+ and Ti3+ valence states (for 4 uc of LaScO3) obtained from the x-ray photoelectron spectroscopy study suggest an intrinsic electronic reconstruction at the interface, leading to a metallic nature. This origin is well supported by density functional theory calculations that reveal an emergence of 3.3 states/eV/spin at the Fermi level for 4 uc in accordance with the polar catastrophe model. The study offers one more perovskite heterostructure, like LaAlO3/SrTiO3, for unraveling the q-2DEG phenomena toward a clear mechanism and futuristic applications.
A unified mid-gap defect model for amorphous GeTe phase change material
Authors: Li Huanglong , Robertson John
Published: February 2020

Understanding the nature of the mid-gap defects in amorphous chalcogenide alloy-based phase change materials is crucial to guide the development of multi-level memories, selectors, and neuromorphic devices. Currently, however, the knowledge of the mid-gap defects is fragmented and the known structural and electrical characteristics of the defects cannot be unified in a single atomic model. In this work, a Ge–Ge chain defect model is built by artificial bond rearrangement in an amorphous GeTe network generated by atomic distortion, revealing a possible valence alternation mechanism in its formation. Atoms in the Ge–Ge chain are found to have a crystalline-like environment. The chain is found to have a negative-U property and to introduce mid-gap states. This model unifies the main known properties of the mid-gap defects in amorphous chalcogenide alloy-based phase change materials.
Switching of the magnetic anisotropy via strain in two dimensional multiferroic materials: CrSX (X = Cl, Br, I)
Authors: Xu Bo , Li Shenchang , Jiang Kun , Yin Jiang , Liu Zhiguo , Cheng YingChun , Zhong Wenying
Published: February 2020

Two-dimensional (2D) ferromagnets with tunable magnetic anisotropies have great potential in developing spintronic devices. However, until now, there are a few feasible means to control the magnetic anisotropies in 2D ferromagnets. Here, we propose that magnetic easy axes can be switched by ferroelastic strain in 2D ferromagnets: CrSX (X = Cl, Br, I) monolayers. Our ab initio studies reveal that CrSX (X = Cl, Br, I) monolayers are 2D multiferroic materials, which exhibit both ferromagnetism and ferroelasticity. CrSX monolayers also show strongly in-plane magnetic anisotropic character due to their anisotropic structures. By such coexistence, we demonstrate that the in-plane magnetic anisotropy in CrSX monolayers can be manipulated by the reversible ferroelastic strain. Our findings provide a promising platform to control the spintronic properties by incorporating ferroelastic phase transition.
Buckling-induced reconfigurability in underwater acoustic scatterers
Authors: Konarski Stephanie G. , Naify Christina J. , Rohde Charles A.
Published: February 2020

In this work, we explore switchable acoustic scattering from underwater particles via instability-induced internal pattern transformation in the 50 kHz–80 kHz frequency range. Our wavelength scale aqueous scatterer is designed based on modeling using the finite element method for a square lattice of air-filled voids within a shape memory polymer and is directly 3D printed. The structure undergoes a buckling transformation when subjected to an external deformation while simultaneously being heated. Through computational and experimental results, we demonstrate that the deformation state change leads to programmable acoustic transparency, or opacity, for the scattering particle. Underwater propagation experiments resolved in the near field illustrate that the switchable acoustic characteristics are frozen in the structure with rapid cooling after compression, and the initial acoustic state can be automatically recovered through reheating.
Vertically aligned nanostructure control and tunable low-field magnetoresistance in La0.5Ca0.5MnO3 single-phase thin films manipulated by a high magnetic field
Authors: Zhang Kejun , Dai Jianming , Zhu Xuebin , Zhu Shunjin , Yin Lihua , Tang Xianwu , Sun Yuping
Published: February 2020

Vertically aligned nanostructured (VAN) epitaxial La0.5Ca0.5MnO3 (LCMO) single-phase thin films have been achieved on (LaAlO3)0.3(Sr2AlTaO6)0.7 (001) [LSAT (001)] substrates under high magnetic fields applied in pulsed laser deposition processing. Low-field magnetoresistance (LFMR) in the LCMO VAN films can be effectively manipulated through varying the high magnetic field strength. The tunability of VAN on the electrical transport properties is dependent on control of the high magnetic field on the microstructures, including the geometrical arrangement, vertical interfaces, and vertical grain boundaries (GBs). An LFMR value as high as 45% at 150 K and 1 T has been achieved in an LCMO VAN film grown at 10 T, and its LFMR values are larger than 25% at 127–200 K and 1 T. The tunable and enhanced LFMR in the LCMO VAN films over a wide temperature range can be attributed to the increase in vertical interfaces and GB density with the increasing high magnetic field, which are highly related to the spin-polarized tunneling effect. Applying a high magnetic field in film deposition to control the microstructures of VAN single-phase films is a feasible route to achieve tunable and desirable physical properties.
Analytical derivation of equilibrium state for open quantum system
Authors: Gelzinis Andrius , Valkunas Leonas
Published: February 2020

Calculation of the equilibrium state of an open quantum system interacting with a bath remains a challenge to this day, mostly due to a huge number of bath degrees of freedom. Here, we present an analytical expression for the reduced density operator in terms of an effective Hamiltonian for a high temperature case. Comparing with numerically exact results, we show that our theory is accurate for slow baths and up to intermediate system–bath coupling strengths. Our results demonstrate that the equilibrium state does not depend on the shape of spectral density in the slow bath regime. The key quantity in our theory is the effective coupling between the states, which depends exponentially on the ratio of the reorganization energy to temperature and, thus, has opposite temperature dependence than could be expected from the small polaron transformation.
Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function
Authors: Humeniuk Alexander , Bužančić Margarita , Hoche Joscha , Cerezo Javier , Mitrić Roland , Santoro Fabrizio , Bonačić-Koutecký Vlasta
Published: February 2020

For the rational design of new fluorophores, reliable predictions of fluorescence quantum yields from first principles would be of great help. However, efficient computational approaches for predicting transition rates usually assume that the vibrational structure is harmonic. While the harmonic approximation has been used successfully to predict vibrationally resolved spectra and radiative rates, its reliability for non-radiative rates is much more questionable. Since non-adiabatic transitions convert large amounts of electronic energy into vibrational energy, the highly excited final vibrational states deviate greatly from harmonic oscillator eigenfunctions. We employ a time-dependent formalism to compute radiative and non-radiative rates for transitions and study the dependence on model parameters. For several coumarin dyes, we compare different adiabatic and vertical harmonic models (AS, ASF, AH, VG, VGF, and VH), in order to dissect the importance of displacements, frequency changes, and Duschinsky rotations. In addition, we analyze the effect of different broadening functions (Gaussian, Lorentzian, or Voigt). Moreover, to assess the qualitative influence of anharmonicity on the internal conversion rate, we develop a simplified anharmonic model. We address the reliability of these models considering the potential errors introduced by the harmonic approximation and the phenomenological width of the broadening function.
John Dallachy (1804–71): from gardener to botanical collector
Authors: Dowe John Leslie , Maroske Sara
Published: February 2020

The citation ‘Rockingham Bay, J. Dallachy’ is prominent in late nineteenth-century taxonomic publications associated with the flora of tropical Queensland. John Dallachy (1804–71) was employed as a botanical collector by the Melbourne Botanic Garden under the directorship of Baron Ferdinand von Mueller. Between 1864 and 1871, Dallachy resided in the Rockingham Bay area where he collected ~3500 botanical specimens of which ~400 were described as new taxa of flowering plants, ferns, fungi and bryophytes, making him Mueller’s most prolific collector of type specimens, apart from Mueller himself. In this, the first of two articles about Dallachy, we outline the origin, and development of this successful botanical collaboration, identifying the experiences and qualities that prompted Dallachy to become a botanical collector, the friendship that formed between Mueller and Dallachy in the face of Dallachy’s reversal of fortunes at the Melbourne Botanic Garden, and the circumstances that led to Dallachy and Mueller’s shared project to investigate the botanical riches of the floristically diverse Wet Tropics Bioregion.
Perfective marking conditioned by transitivity status in Western Mande
Authors: Idiatov Dmitry
Published: February 2020

This paper provides a diachronic construction-based explanation of the differential perfective marking conditioned by transitivity status in Western Mande languages, using the Greater Manding group as an exemplar case. This typologically unusual phenomenon has previously been erroneously cast in terms of case alignment, either synchronically (in terms of bidirectional case markers) or historically (in terms of an earlier split-ergative stage). The central insight of my explanation is that the Positive Perfective constructions of the Western Mande languages are multiple-source constructions. The in-depth reconstruction of these constructions presented in the paper provides a theoretically significant illustration of a pattern of repeated emergence of constructional competition in a particular semantic domain, which is subsequently resolved through constructional specialization and merger, resulting in multiple-source constructions and a typologically unusual pattern of differential TAM and polarity marking.
Is a difficult task literally heavy?
Authors: Tonković Mirjana , Brdar Mario , Despot Kristina Š.
Published: February 2020

The conceptualization of abstract concepts is very often metaphorical, meaning that we think and talk about abstract concepts in terms of other, usually more concrete experiences. Recent research suggests that many abstract concepts are linked to bodily sensations. In two experiments, we tested a hypothesis about weight as an embodiment of difficulty. We hypothesized that participants wearing a heavy backpack would judge a psychomotor task to be more difficult than participants wearing an empty backpack. We also hypothesized that manipulation of psychomotor task difficulty would affect judgement of backpack heaviness. In line with our hypothesis, the results demonstrated that participants wearing a heavy backpack judged the task to be more difficult. The results of Experiment 2 demonstrated that, regardless of task difficulty, there was no difference in weight judgement when backpack weight was estimated on a 7-point scale. However, we found a difference in the judgement of backpack weight when participants were asked to express it in kilograms, where weight was judged to be lower by participants doing the easy task than by those doing the difficult task.
Spanish in the 2016 U.S. presidential election
Authors: Kirschen Bryan
Published: February 2020

This study analyzes discourse in and about Spanish by presidential hopefuls and their prospective running mates
leading up to the 2016 United States presidential election. I utilize Irvine and Gal’s
(2000) framework of semiotic processes to reveal how Democratic and Republican politicians implement iconization,
fractal recursivity, and erasure in order to appeal to their respective bases. Further, I demonstrate how discourse in and about
Spanish may be considered marked to one party and unmarked to another. Analysis is based on a 70-item corpus consisting of
broadcasted and printed media, as well as content promulgated over social media during this election cycle. In analyzing key
discursive moments that focus on “language”, I address national ideologies as well as latinidad and its
appropriation. As such, this study contributes to an understanding of the role of Spanish and the Latino electorate within the
United States.
“Madrit nos roba”
Authors: Blas Arroyo José Luis
Published: February 2020

A partir de una muestra compuesta por dieciséis políticos que tuvieron un destacado protagonismo en el reciente
procés soberanista catalán, en el artículo se examinan las realizaciones de la consonante /d/ en posición final de
palabra, y en particular, la variante vernácula más próxima a los hábitos articulatorios del catalán, [−t]. Tras el análisis de la
covariación con diversos factores lingüísticos, socioestilísticos e ideolectales a través de diversos modelos de regresión
logística, del estudio se desprende que, junto a una notable variación individual, existe una fuerte asociación con el origen
social de los políticos, pero todavía más con su orientación ideológica en torno al nacionalismo. Este hecho, junto a la no
relevancia de otros condicionantes estructurales y no estructurales, así como algunos datos de estudios previos, da cuenta del
carácter agentivo de la variación en ciertos contextos como el discurso político, y del potencial que para ello tiene el contacto
de lenguas.
Are the systems the same?
Authors: Kanwit Matthew , Pisabarro Sarrió Silvia
Published: February 2020

Although two languages in contact may contain similar structures, superficial structural similarities may abscond important differences. The comparative method critically determines whether the languages differ in relative rates of variant use, the significance of independent variables, constraint rankings, and ordering within factor groups (Poplack & Tagliamonte 2001). The study explored intensifier (i.e., degree modifier) variation between Spanishmuyandbienand Catalanmoltandben“very”, as based on 84 sets of responses from bilinguals on a 24-item contextualized preference task (40 in Catalan, 44 in Spanish). Results indicated significantly higher selection ofmuyin Spanish thanmoltin Catalan. Moreover, independent variables played a greater role in Spanish, with adjective quality, animacy, and verb type all predicting intensifier selection, whereas in Catalan only adjective quality was predictive. The study provided the first variationist analysis of Catalan intensification, while also revealing key systemic differences between the two languages despite surface similarities.
Speed selection for reaction diffusion equations in heterogeneous environments
Authors: El Smaily Mohammad , Ou Chunhua
Published: February 2020

Reaction-advection-diffusion equations, in periodic settings and with general type nonlinearities, admit a threshold known as the minimal speed of propagation. The minimal speed does not have an accessible formula when the nonlinearity is not of KPP type, for instance. The question becomes whether the minimal speed can be obtained through a linearization procedure or not. In this paper, we derive selection criteria for the minimal speed: a key feature of the nonlinear selection is unveiled. Moreover, we use upper/lower solution techniques in order to derive practical criteria determining the minimal speed in the presence of advection and a general type nonlinearity.
Use of a Canadian Population-Based Surveillance Cohort to Test Relationships Between Shift Work and Breast, Ovarian, and Prostate Cancer
Authors: Harris M Anne , MacLeod Jill , Kim Joanne , Pahwa Manisha , Tjepkema Michael , Peters Paul , Demers Paul A
Published: February 2020

Objectives

Shift work with circadian disruption is a suspected human carcinogen. Additional population-representative human studies are needed and large population-based linkage cohorts have been explored as an option for surveillance shift work and cancer risk. This study uses a surveillance linkage cohort and job-exposure matrix to test relationships.

Methods

We estimated associations between shift work and breast, ovarian, and prostate cancer using the population-based Canadian Census Health and Environment Cohort (CanCHEC), linking the 1991 Canadian census to national cancer registry and mortality databases. Prevalence estimates from population labour survey data were used to estimate and assign probability of night, rotating, or evening shifts by occupation and industry. Cohort members were assigned to high (>50%), medium (>25 to 50%), low (>5 to 25%), or no (<5%) probability of exposure categories. Cox proportional hazards modelling was used to estimate associations between shift work exposure and incidence of prostate cancer in men and ovarian and breast cancer in women.

Results

The cohort included 1 098 935 men and 939 520 women. Hazard ratios (HRs) indicated null or inverse relationships comparing high probability to no exposure for prostate cancer: HR = 0.96, 95% confidence interval (CI) = 0.91–1.02; breast cancer: HR = 0.94, 95% CI = 0.90–0.99; and ovarian cancer: HR = 0.99, 95% CI = 0.87–1.13.

Conclusions

This study showed inverse and null associations between shift work exposure and incidence of prostate, breast, or ovarian cancer. However, we explore limitations of a surveillance cohort, including a possible healthy worker survivor effect and the possibility that this relationship may require the nuanced exposure detail in primary collection studies to be measurable.
Methplotlib: analysis of modified nucleotides from nanopore sequencing
Authors: De Coster Wouter , Stovner Endre Bakken , Strazisar Mojca
Published: February 2020

Modified nucleotides play a crucial role in gene expression regulation. Here, we describe methplotlib, a tool developed for the visualization of modified nucleotides detected from Oxford Nanopore Technologies sequencing platforms, together with additional scripts for statistical analysis of allele-specific modification within-subjects and differential modification frequency across subjects.

Availability and implementation

The methplotlib command-line tool is written in Python3, is compatible with Linux, Mac OS and the MS Windows 10 Subsystem for Linux and released under the MIT license. The source code can be found at https://github.com/wdecoster/methplotlib and can be installed from PyPI and bioconda. Our repository includes test data, and the tool is continuously tested at travis-ci.com.

Supplementary information

Supplementary data are available at Bioinformatics online.
BionoiNet: ligand-binding site classification with off-the-shelf deep neural network
Authors: Shi Wentao , Lemoine Jeffrey M , Shawky Abd-El-Monsif A , Singha Manali , Pu Limeng , Yang Shuangyan , Ramanujam J , Brylinski Michal
Published: February 2020

Motivation

Fast and accurate classification of ligand-binding sites in proteins with respect to the class of binding molecules is invaluable not only to the automatic functional annotation of large datasets of protein structures but also to projects in protein evolution, protein engineering and drug development. Deep learning techniques, which have already been successfully applied to address challenging problems across various fields, are inherently suitable to classify ligand-binding pockets. Our goal is to demonstrate that off-the-shelf deep learning models can be employed with minimum development effort to recognize nucleotide- and heme-binding sites with a comparable accuracy to highly specialized, voxel-based methods.

Results

We developed BionoiNet, a new deep learning-based framework implementing a popular ResNet model for image classification. BionoiNet first transforms the molecular structures of ligand-binding sites to 2D Voronoi diagrams, which are then used as the input to a pretrained convolutional neural network classifier. The ResNet model generalizes well to unseen data achieving the accuracy of 85.6% for nucleotide- and 91.3% for heme-binding pockets. BionoiNet also computes significance scores of pocket atoms, called BionoiScores, to provide meaningful insights into their interactions with ligand molecules. BionoiNet is a lightweight alternative to computationally expensive 3D architectures.

Availability and implementation

BionoiNet is implemented in Python with the source code freely available at: https://github.com/CSBG-LSU/BionoiNet.

Supplementary information

Supplementary data are available at Bioinformatics online.