bluuebunny/crossref_metadata_2025 huggingface dataset:
Biological risk factors for suicidal behaviors: a meta-analysis
Authors: Chang B P , Franklin J C , Ribeiro J D , Fox K R , Bentley K H , Kleiman E M , Nock M K
Published: September 2016

Prior studies have proposed a wide range of potential biological risk factors for future suicidal behaviors. Although strong evidence exists for biological correlates of suicidal behaviors, it remains unclear if these correlates are also risk factors for suicidal behaviors. We performed a meta-analysis to integrate the existing literature on biological risk factors for suicidal behaviors and to determine their statistical significance. We conducted a systematic search of PubMed, PsycInfo and Google Scholar for studies that used a biological factor to predict either suicide attempt or death by suicide. Inclusion criteria included studies with at least one longitudinal analysis using a biological factor to predict either of these outcomes in any population through 2015. From an initial screen of 2541 studies we identified 94 cases. Random effects models were used for both meta-analyses and meta-regression. The combined effect of biological factors produced statistically significant but relatively weak prediction of suicide attempts (weighted mean odds ratio (wOR)=1.41; CI: 1.09–1.81) and suicide death (wOR=1.28; CI: 1.13–1.45). After accounting for publication bias, prediction was nonsignificant for both suicide attempts and suicide death. Only two factors remained significant after accounting for publication bias—cytokines (wOR=2.87; CI: 1.40–5.93) and low levels of fish oil nutrients (wOR=1.09; CI: 1.01–1.19). Our meta-analysis revealed that currently known biological factors are weak predictors of future suicidal behaviors. This conclusion should be interpreted within the context of the limitations of the existing literature, including long follow-up intervals and a lack of tests of interactions with other risk factors. Future studies addressing these limitations may more effectively test for potential biological risk factors.
Consistently altered expression of gene sets in postmortem brains of individuals with major psychiatric disorders
Authors: Darby M M , Yolken R H , Sabunciyan S
Published: September 2016

The measurement of gene expression in postmortem brain is an important tool for understanding the pathogenesis of serious psychiatric disorders. We hypothesized that major molecular deficits associated with psychiatric disease would affect the entire brain, and such deficits may be shared across disorders. We performed RNA sequencing and quantified gene expression in the hippocampus of 100 brains in the Stanley Array Collection followed by replication in the orbitofrontal cortex of 57 brains in the Stanley Neuropathology Consortium. We then identified genes and canonical pathway gene sets with significantly altered expression in schizophrenia and bipolar disorder in the hippocampus and in schizophrenia, bipolar disorder and major depression in the orbitofrontal cortex. Although expression of individual genes varied, gene sets were significantly enriched in both of the brain regions, and many of these were consistent across diagnostic groups. Further examination of core gene sets with consistently increased or decreased expression in both of the brain regions and across target disorders revealed that ribosomal genes are overexpressed while genes involved in neuronal processes, GABAergic signaling, endocytosis and antigen processing have predominantly decreased expression in affected individuals compared to controls without a psychiatric disorder. Our results highlight pathways of central importance to psychiatric health and emphasize messenger RNA processing and protein synthesis as potential therapeutic targets for all three of the disorders.
Construction of gyroid-structured matrices through the design of geminized amphiphilic zwitterions and their self-organization
Authors: Matsumoto Takuro , Ono Ayaka , Ichikawa Takahiro , Kato Takashi , Ohno Hiroyuki
Published: September 2016

Gemini amphiphilic zwitterions exhibit thermotropic bicontinuous cubic liquid-crystalline phases having a 3D continuous ionic domain.
Correction: Selective precipitation of alkyl dihalides using a newly synthesized water-soluble bisphosphorylpillar[5]arene
Authors: Cheng Wenjin , Tang Hao , Wang Rongrong , Wang Lingyun , Meier Herbert , Cao Derong
Published: September 2016

Correction for ‘Selective precipitation of alkyl dihalides using a newly synthesized water-soluble bisphosphorylpillar[5]arene’ by Wenjin Cheng et al., Chem. Commun., 2016, 52, 8075–8078.
Correction: CuFeS2 colloidal nanocrystals as an efficient electrocatalyst for dye sensitized solar cells
Authors: Wu Yihui , Zhou Bin , Yang Chi , Liao Shichao , Zhang Wen-Hua , Li Can
Published: September 2016

Correction for ‘CuFeS2 colloidal nanocrystals as an efficient electrocatalyst for dye sensitized solar cells’ by Yihui Wu et al., Chem. Commun., 2016, DOI: 10.1039/c6cc06241e.
Small molecule activation
Authors: Milani Barbara , Licini Giulia , Clot Eric , Albrecht Martin
Published: September 2016

Welcome to this themed issue of Dalton Transactions entitled “Small molecule activation”.
Observation of multi-channel non-adiabatic dynamics in aniline derivatives using time-resolved photoelectron imaging
Authors: Zawadzki Magdalena M. , Candelaresi Marco , Saalbach Lisa , Crane Stuart W. , Paterson Martin J. , Townsend Dave
Published: September 2016

We present results from a recent time-resolved photoelectron imaging (TRPEI) study investigating the non-adiabatic relaxation dynamics of N,N-dimethylaniline (N,N-DMA) and 3,5-dimethylaniline (3,5-DMA) following excitation at 240 nm. Analysis of the experimental data is supported by ab initio coupled-cluster calculations evaluating excited state energies and the evolution of several excited state physical properties as a function of N–H/N–CH3 bond extension – a critical reaction coordinate. The use of site-selective methylation brings considerable new insight to the existing body of literature concerning photochemical dynamics in the related system aniline at similar excitation wavelengths. The present work also builds on our own previous investigations in the same species at 250 nm. The TRPEI method provides highly differential energy- and angle-resolved data and, in particular, the temporal evolution of the photoelectron angular distributions afforded by the imaging approach offers much of the new dynamical information. In particular, we see no clear evidence of the second excited 2ππ* state non-adiabatically coupling to the lower-lying S1(ππ*) state or the mixed Rydberg/valence S2(3s/πσ*) state. This, in turn, potentially raises some unresolved questions about the overall nature of the dynamics operating in these systems, especially in regard to the 2ππ* state's ultimate fate. More generally, the findings for the aromatic systems N,N-DMA and 3,5-DMA, taken along with our recent TRPEI results for several aliphatic amine species, highlight interesting questions about the nature of electronic character evolution in mixed Rydberg-valence states as a function of certain key bond extensions and the extent of system conjugation. We begin exploring these ideas computationally for a systematically varied series of tertiary amines.
A tetra-n-butylammonium iodide mediated reaction of indoles with Bunte salts: efficient 3-sulfenylation of indoles under metal-free and oxidant-free conditions
Authors: Li Jian , Cai Zhong-Jian , Wang Shun-Yi , Ji Shun-Jun
Published: September 2016

A highly efficient TBAI triggered procedure for 3-sulfenylation of indoles with Bunte Salts under metal-free and oxidant-free conditions is demonstrated.
A facile method for the synthesis of CuInS2–ZnS quantum dots with tunable photoluminescent properties
Authors: Jia Yihe , Wang Haicheng , Yan Zhiran , Deng Ling , Dong Hua , Ma Ning , Sun Dongbai
Published: September 2016

CuInS2/CuInS2–ZnS quantum dots showed excellent tunable photoluminescent properties, which demonstrate great potential for practical applications due to their non-toxicity and excellent optical properties.
Microstructure of copolymeric micelles modulated by ionic liquids: investigating the role of the anion and cation
Authors: Pillai Sadafara A. , Lee Chin-Fen , Ray Debes , Aswal Vinod K. , Pal Haridas , Chen Li-Jen , Bahadur Pratap
Published: September 2016

The addition of ionic liquids significantly alters the micellization behaviour of, and has a profound effect on, the micelles of T1304.
nBu4NPF6promoted regioselective cascade synthesis of functionally embellished naphthofurans under acid, metal & solvent free conditions
Authors: Pareek Abhishek , Dada Ravikrishna , Rana Monika , Sharma Anuj K. , Yaragorla Srinivasarao
Published: September 2016

Various naphthofurans were synthesised from naphthols and propargyl alcohols using a cascade benzylation/5-exodig cyclisation/isomerization. Preliminary studies showed that some naphthofurans were excellent inhibitors for amyloid formation.
Influence of shorter backbone and cholesteric monomer percentage on the phase structures and thermal-optical properties of linear siloxane tetramers containing cholesterol and benzene methyl ether groups
Authors: Yao Wenhuan , Gao Yanzi , Li Fasheng , Zhang Lanying , Yang Zhou , Yang Huai
Published: September 2016

A series of thermochromism liquid crystalline materials with an unusual characterization of the centre selective light reflection wavelength (λm) vs. Xchol was prepared.
Imidazolium chloride immobilized on copper acetylacetonate-grafted magnetic chitosan as a new metal/ionic liquid bifunctional catalyst for selective oxidation of benzyl alcohols in water
Authors: Azizi Kobra , Esfandiary Naghmeh , Karimi Meghdad , Yazdani Elahe , Heydari Akbar
Published: September 2016

Copper acetylacetonate and 1-methyl-3-propyl imidazolium chloride immobilized on chitosan magnetic nanoparticlesviacovalent attachment as dual metal–ionic liquid catalyst for selective oxidation of benzyl alcohols under mild and co-catalyst free conditions.
Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites
Authors: Xiong Guolin , Yang Chunhong , Zhu Weihua , Xiao Heming
Published: September 2016

We investigated the geometric and electronic structures and stability of high-energy metal metastable intermolecular composites (Al, Mg, Ti, and Zr)/CuO(111) between metal layers and a CuO(111) substrate by density functional theory.
Fabrication of cuprous sulfide nanorods supported on copper foam for nonenzymatic amperometric determination of glucose and hydrogen peroxide
Authors: Lu Wangdong , Sun Yujing , Dai Haichao , Ni Pengjuan , Jiang Shu , Wang Yilin , Li Zhen , Li Zhuang
Published: September 2016

Cuprous sulfide nanothorns were fabricated on copper foam for nonenzymatic amperometric determination of glucose and hydrogen peroxide.
A two-step continuous flow synthesis of 1,4-disubstituted 1,2,3-triazoles under metal- and azide-free conditions
Authors: Gu Jiajia , Fang Zheng , Yang Zhao , Li Xin , Zhu Ning , Wan Li , Wei Ping , Guo Kai
Published: September 2016

A new method for the formation of 1,4-disubstituted 1,2,3-triazoles in a continuous flow system under metal- and azide-free conditions has been developed. The corresponding products were obtained in moderate to good yields.
Correction: Peculiarities of the magneto-optical response in dispersions of anisometric pigment nano-particles
Authors: Eremin A. , Geng Y. , Stannarius R. , Ostapenko T. , Challa P. K. , Gleeson J. T. , Jákli A. , Klein S.
Published: September 2016

Correction for ‘Peculiarities of the magneto-optical response in dispersions of anisometric pigment nano-particles’ by A. Eremin et al., RSC Adv., 2016, 6, 80666–80669.
An investigation into student perceptions towards mathematics and their performance in first year chemistry: introduction of online maths skills support
Authors: Johnston Peter R. , Watters Dianne J. , Brown Christopher L. , Loughlin Wendy A.
Published: September 2016

An online Maths Skills Site was developed as an integrated support programme for first year Chemistry students, the content of which, was based on an analysis of their high-school mathematical backgrounds. This study examined the students’ perceptions of Maths, their patterns of usage of the Maths Skills Site and whether there was a relationship between usage of the site and performance in first year chemistry. A questionnaire and surveys were administered to obtain data on student perceptions, confidence and anxiety. Hit-count tracking was enabled for the Maths Skills Site items (notes, questions, answers, online multiple choice questions), to establish usage patterns for the cohort and individuals, over time and against topic (significant figures, algebra,etc.). Student perceptions changed over the semester. Increased confidence with chemistry and mathematics was observed, however, a significant proportion were still anxious when having to answers questions requiring calculations. Students who were already confident did not use the Maths Skills Site, whereas the students who did use the site displayed improved achievements in the credit grade category, as compared to non-users and employed a self-directed approach, tailoring their individual learning around topics important to them.
Robust superhydrophobic attapulgite coated polyurethane sponge for efficient immiscible oil/water mixture and emulsion separation
Authors: Li Jian , Xu Changcheng , Zhang Yan , Wang Rongfang , Zha Fei , She Houde
Published: September 2016

The superhydrophobic PU sponges separated oils from immiscible oil/water mixture and oil-in-water emulsion with the separation efficiency over 99.8%.
Erratum: Digging for perfection: discourse of deformity in Richard III’s excavation
Authors: Kostihova Marcela
Published: September 2016

Correction to: Palgrave Communications (2016) 2, Article number: 16046. doi: 10.1057/palcomms.2016.46; Published 05 July 2016; Updated 13 September 2016 The Abstract was previously concatenated with the beginning of the article text in the online version. A division has now been inserted. Keywords were missing from the online version of the article.
Erratum: Reflections on science advisory systems in Canada
Authors: Quirion Remi , Carty Arthur , Dufour Paul , Jabr Ramia
Published: September 2016

Correction to: Palgrave Communications (2016) 2, Article number: 16048. doi:10.1057/palcomms.2016.48; Published 2 August 2016; Updated 13 September 2016 The affiliations of the authors Arthur Carty and Paul Dufour were listed incorrectly; these have now been corrected and read as follows: Arthur Carty—University of Waterloo, Canada
Low-temperature creation of Frenkel defects via hot electron-hole recombination in highly pure NaCl single crystals
Authors: Lushchik A. , Lushchik Ch. , Nagirnyi V. , Shablonin E. , Vasil'chenko E.
Published: September 2016

The creation spectrum of stable F centres (being part of F-H pairs of Frenkel defects) by synchrotron radiation of 7–40 eV has been measured for highly pure NaCl single crystals at 12 K using a highly sensitive luminescent method. It is shown that the efficiency of F centre creation in a closely packed NaCl is low at the decay of anion or cation excitons (7.8–8.4 and 33.4 eV, respectively) or at the recombination of relaxed conduction electrons and valence holes. Only the recombination of nonrelaxed (hot) electrons with holes provides the energy exceeding threshold value EFD, which is sufficient for the creation of Frenkel defects at low temperature.
A novel quantum field approach to photoexcited insulators
Authors: Klotins E.
Published: September 2016

In order to predict optical properties of insulating materials under intensive laser excitation, we generalized methods of quantum electrodynamics, allowing us to simulate excitation of electrons and holes, interacting with each other and acoustic phonons. The prototypical model considers a two-band dielectric material characterized by the dispersion relations for electron and hole states. We developed a universal description of excited electrons, holes and acoustic phonons within joint quantum kinetics formalism. Illustrative solutions for the quasiparticle birth-annihilation operators, applicable at short laser pulses at 0 K, are obtained by the transition from the macroscopic description to the quantum field formalism.
Temperature and impurity concentration effects on upconversion luminescence in LaInO3 doped with Er3+
Authors: Sarakovskis A. , Grube J. , Strals K. , Krieke G. , Springis M. , Mironova-Ulmane N. , Skvortsova V. , Yukhno E. K. , Bashkirov L. A.
Published: September 2016

In this paper a novel method for synthesis of LaInO3:Er3+ is reported and upconversion luminescence properties of the synthesized material at different temperatures (9–300 K) are studied. The samples were prepared by co-precipitation and subsequent heat treatment of lanthanum, indium and erbium hydroxides. It is shown that the excitation at 980 nm leads to a strong green upconversion luminescence in the material. At the concentrations above 0.1 mol. % of Er3+ the energy transfer upconversion mechanism of the luminescence becomes evident. Further increase of Er3+ content in the material leads to higher red-to-green upconversion luminescence intensity ratio. The mechanisms responsible for the observed variation are discussed.
Optical absorption and luminescence studies of fast neutron-irradiated complex oxides for jewellery applications
Authors: Mironova-Ulmane N. , Skvortsova V. , Popov A. I.
Published: September 2016

We studied the optical absorption and luminescence of agate (SiO2), topaz (Al2[SiO4](F,OH)2), beryl (Be3Al2Si6O18), and prehnite (Ca2Al(AlSi3O10)(OH)2) doped with different concentrations of transition metal ions and exposed to fast neutron irradiation. The exchange interaction between the impurity ions and the defects arising under neutron irradiation causes additional absorption as well as bands' broadening in the crystals. These experimental results allow us to suggest the method for obtaining new radiation-defect induced jewellery colors of minerals due to neutron irradiation.
Cathodoluminescence characterization of polystyrene-BaZrO3 hybrid composites
Authors: Savchyn V. P. , Popov A. I. , Aksimentyeva O. I. , Klym H. , Horbenko Yu. Yu. , Serga V. , Moskina A. , Karbovnyk I.
Published: September 2016

The radiation properties and the electronic structure of hybrid composites based on suspension polystyrene (PS) and nanocrystals of BaZrO3 (BZO) (d < 50 nm) have been studied using luminescent spectroscopy and x-ray analysis. A strong cathodoluminescence (CL) in BZO-nanocrystals is observed in temperature range 80–293 K. It is modified in BZO-PS composites: both the low- and a high-energy bands (near 4 eV) appear, together with a significant reduction in the CL intensity. A decrease of the lattice parameter a for BZO phase in the composite and the modification of CL spectra indicate for changes in the nanocrystalline structure induced by the polymer.
(Ba,Sr)TiO3 tunable capacitors with RF commutation quality factors exceeding 6000
Authors: Meyers Cedric J. G. , Freeze Christopher R. , Stemmer Susanne , York Robert A.
Published: September 2016

The fabrication, measurement, and modeling of radio-frequency (RF), tunable interdigital capacitors (IDCs) are described. High quality factors of 200 in the S/L-bands combined with a 47% tunability are achieved by utilizing epitaxial (Ba,Sr)TiO3 films grown by hybrid molecular beam epitaxy on LaAlO3 substrates. The fabricated devices consisted of one-port and two-port IDCs embedded in ground-signal-ground, coplanar waveguide transmission lines to enable RF probing. Wideband RF scattering parameters under bias were measured from 100 MHz to 40 GHz. A commutation quality factor averaging 6000 across the L band is achieved. These are the highest reported values in this band.
On the (N, Z) dependence of the second-order Møller-Plesset correlation energies for closed-shell atomic systems
Authors: Słupski R. , Jankowski K. , Flores J. R.
Published: September 2016

Accurate Møller-Plesset (MP2) correlation energies calculated by means of the variational-perturbation and the finite-element methods are presented for several members of the Cu+ isoelectronic series (N = 28), which represent closed-shell systems containing for the first time the 3d10-electron configuration and, consequently, closed M-shell. Total MP2 energies as well as their inner- and inter-shell components are reported for Cu+, Zn2+, Ge4+, Kr8+, Sr10+, and Cd20+. We found that for these ions the Z-dependence of the total MP2 energies is significantly weaker than for the members of the Ar-like series. The origin of this fact is rationalized by a detailed analysis performed at the levels of the shell- and inter-shell contributions to the MP2 energies. To get, for the first time, more general information about the (N, Z) characteristics of the MP2 energies for closed-shell atomic systems, we compare the Z-dependence of the Cu+-like systems with the MP2 energies calculated for other isoelectronic series. The weak Z-dependence is found for the He-, Ne-, and Cu+-like series, which consist of atoms having perfectly closed-shell K-, KL-, and KLM-electronic structures, respectively. In turn, for the Be-, Mg-, and Ar-series, the Z-dependence is considerably stronger.
The cold neutron chopper spectrometer at the Spallation Neutron Source—A review of the first 8 years of operation
Authors: Ehlers G. , Podlesnyak A. A. , Kolesnikov A. I.
Published: September 2016

The first eight years of operation of the Cold Neutron Chopper Spectrometer (CNCS) at the Spallation Neutron Source in Oak Ridge is being reviewed. The instrument has been part of the facility user program since 2009, and more than 250 individual user experiments have been performed to date. CNCS is an extremely powerful and versatile instrument and offers leading edge performance in terms of beam intensity, energy resolution, and flexibility to trade one for another. Experiments are being routinely performed with the sample at extreme conditions: T ≲ 0.05 K, p ≳ 2 GPa, and B = 8 T can be achieved individually or in combination. In particular, CNCS is in a position to advance the state of the art with inelastic neutron scattering under pressure, and some of the recent accomplishments in this area will be presented in more detail.
Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways
Authors: Lifanov Yuri , Vorselaars Bart , Quigley David
Published: September 2016

We study a three-species analogue of the Potts lattice gas model of nucleation from solution in a regime where partially disordered solute is a viable thermodynamic phase. Using a multicanonical sampling protocol, we compute phase diagrams for the system, from which we determine a parameter regime where the partially disordered phase is metastable almost everywhere in the temperature–fugacity plane. The resulting model shows non-trivial nucleation and growth behaviour, which we examine via multidimensional free energy calculations. We consider the applicability of the model in capturing the multi-stage nucleation mechanisms of polymorphic biominerals (e.g., CaCO3). We then quantitatively explore the kinetics of nucleation in our model using the increasingly popular “seeding” method. We compare the resulting free energy barrier heights to those obtained via explicit free energy calculations over a wide range of temperatures and fugacities, carefully considering the propagation of statistical error. We find that the ability of the “seeding” method to reproduce accurate free energy barriers is dependent on the degree of supersaturation, and severely limited by the use of a nucleation driving force Δμ computed for bulk phases. We discuss possible reasons for this in terms of underlying kinetic assumptions, and those of classical nucleation theory.
Upgrades to improve the usability, reliability, and spectral range of the MST Thomson scattering diagnostic
Authors: Kubala S. Z. , Borchardt M. T. , Den Hartog D. J. , Holly D. J. , Jacobson C. M. , Morton L. A. , Young W. C.
Published: September 2016

The Thomson scattering diagnostic on MST records both equilibrium and fluctuating electron temperature with a range capability of 10 eV–5 keV. Standard operation with two modified commercial Nd:YAG lasers allows measurements at rates of 1 kHz–25 kHz. Several subsystems of the diagnostic are being improved. The power supplies for the avalanche photodiode detectors (APDs) that record the scattered light are being replaced to improve usability, reliability, and maintainability. Each of the 144 APDs will have an individual rack mounted switching supply, with bias voltage adjustable to match the APD. Long-wavelength filters (1140 nm center, 80 nm bandwidth) have been added to the polychromators to improve capability to resolve non-Maxwellian distributions and to enable directed electron flow measurements. A supercontinuum (SC) pulsed white light source has replaced the tungsten halogen lamp previously used for spectral calibration of the polychromators. The SC source combines substantial brightness produced in nanosecond pulses with a spectrum that covers the entire range of the polychromators.
Effective material parameter retrieval of anisotropic elastic metamaterials with inherent nonlocality
Authors: Lee Hyung Jin , Lee Heung Son , Ma Pyung Sik , Kim Yoon Young
Published: September 2016

In this paper, the scattering (S-) parameter retrieval method is presented specifically for anisotropic elastic metamaterials; so far, no retrieval has been accomplished when elastic metamaterials exhibit fully anisotropic behavior. Complex constitutive property and intrinsic scattering behavior of elastic metamaterials make their characterization far more complicated than that for acoustic and electromagnetic metamaterials. In particular, elastic metamaterials generally exhibit anisotropic scattering behavior due to higher scattering modes associated with shear deformation. They also exhibit nonlocal responses to some degrees, which originate from strong multiple scattering interactions even in the long wavelength limit. Accordingly, the conventional S-parameter retrieval methods cannot be directly used for elastic metamaterials, because they determine only the diagonal components in effective tensor property. Also, the conventional methods simply use the analytic inversion formulae for the material characterization so that inherent nonlocality cannot be taken into account. To establish a retrieval method applicable to anisotropic elastic metamaterials, we propose an alternative S-parameter method to deal with full anisotropy of elastic metamaterials. To retrieve the whole effective anisotropic parameter, we utilize not only normal but also oblique wave incidences. For the retrieval, we first retrieve the ratio of the effective stiffness tensor to effective density and then determine the effective density. The proposed retrieval method is validated by characterizing the effective material parameters of various types of non-resonant anisotropic metamaterials. It is found that the whole effective parameters are retrieved consistently regardless of used retrieval conditions in spite of inherent nonlocality.
Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of Cn-BTBT
Authors: Zhou Yecheng , Deng Wei-Qiao , Zhang Hao-Li
Published: September 2016

Cn-[1]benzothieno[3,2-b][1]-benzothiophene (BTBT) crystals show very high hole mobilities in experiments. These high mobilities are beyond existing theory prediction. Here, we employed different quantum chemistry methods to investigate charge transfer in Cn-BTBT crystals and tried to find out the reasons for the underestimation in the theory. It was found that the hopping rate estimated by the Fermi Golden Rule is higher than that of the Marcus theory due to the high temperature approximation and failure at the classic limit. More importantly, molecular dynamics simulations revealed that the phonon induced fluctuation of electronic transfer integral is much larger than the average of the electronic transfer integral itself. Mobilities become higher if simulations implement the phonon-electron coupling. This conclusion indicates that the phonon-electron coupling promotes charge transfer in organic semi-conductors at room temperature.
Molecular ordering of PAH/MA-co-DR13 azopolymer layer-by-layer films probed by second-harmonic generation
Authors: Silva Heurison S. , Lopes Fábio J. S. , Miranda Paulo B.
Published: September 2016

Molecular orientation within azopolymer thin films is important for their nonlinear optical properties and photonic applications. We have used optical second-harmonic generation (SHG) to study the molecular orientation of Layer-by-Layer (LbL) films of a cationic polyelectrolyte (poly(allylamine hydrochloride)) and an anionic polyelectrolyte containing azochromophore side groups (MA-co-DR13) on a glass substrate. The SHG measurements indicate that there is a preferential orientation of the azochromophores in the film, leading to a significant optical nonlinearity. However, both the signal strength and its anisotropy are not homogeneous throughout the sample, indicating the presence of large orientational domains. This is corroborated with Brewster angle microscopy. The average SHG signal does not increase with film thickness, in contrast to some reports in the literature, indicating an independent orientational order for successive bilayers. Analyzing the SHG signal as a function of the input and output polarizations, a few parameters of the azochromophore orientational distribution can be deduced. Fitting the SHG signal to a simple model distribution, we have concluded that the chromophores have an angular distribution with a slight in-plane anisotropy and a mean polar angle ranging from 45° to 80° with respect to substrate normal direction, with a relatively large width of about 25°. These results show that SHG is a powerful technique for a detailed investigation of the molecular orientation in azopolymer LbL films, allowing a deeper understanding of their self-assembling mechanism and nonlinear optical properties. The inhomogeneity and anisotropy of these films may have important consequences for their applications in nonlinear optical devices.
Real time propagation of the exact two component time-dependent density functional theory
Authors: Goings Joshua J. , Kasper Joseph M. , Egidi Franco , Sun Shichao , Li Xiaosong
Published: September 2016

We report the development of a real time propagation method for solving the time-dependent relativistic exact two-component density functional theory equations (RT-X2C-TDDFT). The method is fundamentally non-perturbative and may be employed to study nonlinear responses for heavy elements which require a relativistic Hamiltonian. We apply the method to several group 12 atoms as well as heavy-element hydrides, comparing with the extensive theoretical and experimental studies on this system, which demonstrates the correctness of our approach. Because the exact two-component Hamiltonian contains spin-orbit operators, the method is able to describe the non-zero transition moment of otherwise spin-forbidden processes in non-relativistic theory. Furthermore, the two-component approach is more cost effective than the full four-component approach, with similar accuracy. The RT-X2C-TDDFT will be useful in future studies of systems containing heavy elements interacting with strong external fields.
The discharge characteristics of surface dielectric barrier discharge sustained by repetitive nanosecond pulses in open air
Authors: Lei Pang , Kun He , Qiaogen Zhang
Published: September 2016

A nanosecond pulsed surface dielectric barrier discharge (NPSDBD) is a promising method for flow control and combustion. We systematically investigated the influence of pulse parameters on the discharge characteristics of NPSDBD, especially on the conduction current of discharge and the energy deposition curves. Meanwhile, the differences of the characteristics of the discharge generated by positive pulses and negative pulses are focused in this paper. The underlying physics is also discussed. Four different discharge regimes of NPSDBD are presented, which can be distinguished by the temporal emission behaviors of discharge and the conduction current of discharge. The transitions of four discharge regimes were also investigated by changing the pulse amplitude, repetitive rate, and voltage polarity. It was found that it is easier to translate quasi-uniform discharge to filamentary discharge or transition mode for the repetitive pulses with a negative polarity. A phenomenological model was proposed to explain the differences between a positive repetitive pulse discharge and a negative repetitive pulse discharge.
Intrinsic instability of thin liquid films on nanostructured surfaces
Authors: Sun L. , Hu H. , Rokoni A. A. , Sun Y.
Published: September 2016

The instability of a thin liquid film on nanostructures is not well understood but is important in liquid-vapor two-phase heat transfer (e.g., thin film evaporation and boiling), lubrication, and nanomanufacturing. In thin film evaporation, the comparison between the non-evaporating film thickness and the critical film breakup thickness determines the stability of the film: the film becomes unstable when the critical film breakup thickness is larger than the non-evaporating film thickness. In this study, a closed-form model is developed to predict the critical breakup thickness of a thin liquid film on 2D periodic nanostructures based on the minimization of system free energy in the limit of a liquid monolayer. Molecular dynamics simulations are performed for water thin films on square nanostructures of varying depth and wettability, and the simulations agree with the model predictions. The results show that the critical film breakup thickness increases with the nanostructure depth and the surface wettability. The model developed here enables the prediction of the minimum film thickness for a stable thin film evaporation on a given nanostructure.
Variability of structural and electronic properties of bulk and monolayer Si2Te3
Authors: Shen X. , Puzyrev Y. S. , Combs C. , Pantelides S. T.
Published: September 2016

Silicon telluride has diverse properties for potential applications in Si-based devices ranging from fully integrated thermoelectrics to optoelectronics to chemical sensors. This material has a unique layered structure: it has a hexagonal closed-packed Te sublattice, with Si dimers occupying octahedral intercalation sites. Here, we report a theoretical study of this material in both bulk and monolayer form, unveiling an array of diverse properties arising from reorientations of the silicon dimers between planes of Te atoms. The band gap varies up to 30% depending on dimer orientations. The variation of dimer orientations gives rise to thermal contraction, arising from more dimers aligning out of the plane as the material is heated. Strain also affects the dimer orientations and provides a degree of control of the materials properties, making Si2Te3 a promising candidate for nanoscale mechanical, optical, and memristive devices.
A silicon doped hafnium oxide ferroelectric p–n–p–n SOI tunneling field–effect transistor with steep subthreshold slope and high switching state current ratio
Authors: Marjani Saeid , Hosseini Seyed Ebrahim , Faez Rahim
Published: September 2016

In this paper, a silicon–on–insulator (SOI) p–n–p–n tunneling field–effect transistor (TFET) with a silicon doped hafnium oxide (Si:HfO2) ferroelectric gate stack is proposed and investigated via 2D device simulation with a calibrated nonlocal band–to–band tunneling model. Utilization of Si:HfO2 instead of conventional perovskite ferroelectrics such as lead zirconium titanate (PbZrTiO3) and strontium bismuth tantalate (SrBi2Ta2O9) provides compatibility to the CMOS process as well as improved device scalability. By using Si:HfO2 ferroelectric gate stack, the applied gate voltage is effectively amplified that causes increased electric field at the tunneling junction and reduced tunneling barrier width. Compared with the conventional p–n–p–n SOI TFET, the on–state current and switching state current ratio are appreciably increased; and the average subthreshold slope (SS) is effectively reduced. The simulation results of Si:HfO2 ferroelectric p–n–p–n SOI TFET show significant improvement in transconductance (∼9.8X enhancement) at high overdrive voltage and average subthreshold slope (∼35% enhancement over nine decades of drain current) at room temperature, indicating that this device is a promising candidate to strengthen the performance of p–n–p–n and conventional TFET for a switching performance.
Element specific spin and orbital moments of nanoscale CoFeB amorphous thin films on GaAs(100)
Authors: Yan Yu , Lu Cong , Tu Hongqing , Lu Xianyang , Liu Wenqing , Wang Junlin , Ye Lei , Will Iain , Kuerbanjiang Balati , Lazarov Vlado K. , Wu Jing , Wong Johnny , You Biao , Du Jun , Zhang Rong , Xu Yongbing
Published: September 2016

CoFeB amorphous films have been synthesized on GaAs(100) and studied with X-ray magnetic circular dichroism (XMCD) and transmission electron microscopy (TEM). We have found that the ratios of the orbital to spin magnetic moments of both the Co and Fe in the ultrathin amorphous film have been enhanced by more than 300% compared with those of the bulk crystalline Co and Fe, and specifically a large orbital moment of 0.56 μB from the Co atoms has been observed and at the same time the spin moment of the Co atoms remains comparable to that of the bulk hcp Co. The results indicate that the large uniaxial magnetic anisotropy (UMA) observed in the ultrathin CoFeB film on GaAs(100) is related to the enhanced spin-orbital coupling of the Co atoms in the CoFeB. This work offers experimental evidences of the correlation between the UMA and the element specific spin and orbital moments in the CoFeB amorphous film on the GaAs(100) substrate, which is of significance for spintronics applications.
Quantization of time-dependent singular potential systems: Non-central potential in three dimensions
Authors: Menouar Salah , Choi Jeong Ryeol
Published: September 2016

Quantum features of a dynamical system subjected to time-dependent non-central potentials are investigated. The entire potential of the system is composed of the inverse quadratic potential and the Coulomb potential. An invariant operator that enables us to treat the time-dependent Hamiltonian system in view of quantum mechanics is introduced in order to derive Schrödinger solutions (wave functions) of the system. To simplify the problem, the invariant operator is transformed to a simple form by unitary transformation. Quantum solutions in the transformed system are easily obtained because the transformed invariant operator is a time-independent simple one. The Nikiforov-Uvarov method is used for solving eigenvalue equation of the transformed invariant operator. The double ring-shaped generalized non-central time-dependent potential is considered as a particular case for further study. From inverse transformation of quantum solutions obtained in the transformed system, the complete quantum solutions in the original system are identified. The quantum properties of the system are addressed on the basis of the wave functions.
Polymeric Nanofibre Scaffold for the Delivery of a Transforming Growth Factor β1 Inhibitor
Authors: Agarwal Vipul , Wood Fiona M. , Fear Mark , Iyer K. Swaminathan
Published: September 2016

Skin scarring is a highly prevalent and inevitable outcome of adult mammalian wound healing. Scar tissue is both pathologically and aesthetically inferior to the normal skin owing to elevated concentration of highly orientated collagen I architecture in the innate repaired tissue. With highly invasive surgery being the main treatment modality, there is a great need for alternative strategies to mitigate the problem of scar formation. Tissue engineering approaches using polymeric scaffolds have shown tremendous promise in various disease models including skin wound healing; however, the problem of skin scarring has been greatly overlooked. Herein, we developed an electrospun poly(glycidyl methacrylate) (ES-PGMA) scaffold incorporating a small-molecule antiscarring agent, PXS64. PXS64, a lipophilic neutral analogue of mannose-6-phosphate, has been shown to inhibit the activation of transforming growth factor β1 (TGFβ1). TGFβ1 is a primary protein cytokine regulating the expression of collagen I during wound healing and therefore governs the formation of scar tissue. The nanofibres were tested for biocompatibility as a tissue engineering scaffold and for their efficacy to inhibit TGFβ1 activation in human dermal skin fibroblasts.
Diel vertical migration of fish in a Neotropical reservoir
Authors: Prado I. G. , Pompeu P. S.
Published: September 2016

Vertical distribution of fish was studied immediately upstream of the Três Marias hydroelectric power plant dam from December 2010 to December 2011. Eighteen field trips were conducted for hydroacoustic sampling over a period of 24h each time, with 6-h diel sampling intervals within each of the 18 sample dates. Gill nets were used to collect information on fish species composition and length. The greater fish abundance near the surface during the night and at higher depths during the daytime over a 1-day period suggests that the behavioural phenomenon known as diel vertical migration occurs at Três Marias reservoir. Therefore, the aim of the present study was to evaluate the occurrence of diel vertical migration of fish in a Neotropical reservoir, the possible relationship with the operation of the hydroelectric power plant and the variables that may affect fish distribution in water column. Analysis of some limnological and operational variables showed that water transparency, temperature and dissolved oxygen were correlated with vertical fish distribution patterns. These results are important for proposing management measures to mitigate the effects of hydroelectric power plants on fish, such as fish passage through turbines.
PtdIns(4,5)P
2
signaling regulates ATG14 and autophagy
Authors: Tan Xiaojun , Thapa Narendra , Liao Yihan , Choi Suyong , Anderson Richard A.
Published: September 2016

Significance

Autophagy is a conserved lysosomal degradation pathway, the deregulation of which is found in many human diseases, including cancers, neurodegeneration diseases, and aging. Understanding the molecular mechanisms of autophagy regulation is the basis for improving clinical therapeutics. Phosphatidylinositol 3-phosphate [PtdIns(3)P] is a key lipid messenger directly involved in autophagy initiation. Here we discovered that PtdIns(4,5)P
2
plays an equally important role in autophagy. The autophagy-related protein 14 (ATG14) specifically interacts with PIPKIγi5, a PtdIns(4,5)P
2
generating enzyme that controls ATG14 stability and protein–protein interactions. PtdIns(4,5)P
2
directly binds ATG14 and regulates the ATG14–VPS34 (a class III phosphatidylinositol 3-kinase) complex assembly. Our study identifies a PtdIns(4,5)P
2
signaling pathway that is directly involved in autophagosome membrane initiation and argues for a previously unappreciated role for endosomes in autophagy initiation.
Loss of RIG-I leads to a functional replacement with MDA5 in the Chinese tree shrew
Authors: Xu Ling , Yu Dandan , Fan Yu , Peng Li , Wu Yong , Yao Yong-Gang
Published: September 2016

Significance

RIG-I-like receptors (RLRs) belong to a family of DExD/H box RNA helicases and comprise three members: RIG-I, MDA5, and LGP2. The function of RLRs as key cytoplasmic sensors of pathogen-associated molecular patterns has been subjected to numerous pathogenic challenges and undergone dynamic evolution, making it an excellent example for studying innate immunity evolution. We characterized the loss of RIG-I and found that tMDA5 acted as the pattern-recognition receptor responsible for sensing Sendai virus infection in the tree shrew, with an involvement of tLGP2 and tMITA. The positively selective sites in tMDA5 were crucial for the tMDA5-mediated antiviral signaling pathway. Our results provided insights into the evolutionary adaptation and functional diversity of antiviral activity in vertebrates.
Fluids by design using chaotic surface waves to create a metafluid that is Newtonian, thermal, and entirely tunable
Authors: Welch Kyle J. , Liebman-Peláez Alexander , Corwin Eric I.
Published: September 2016

Significance

The flow properties of conventional fluids are inextricably linked with their molecular composition; to make water flow like wine would require changing water’s molecular identity. In this paper, we show that nonequilibrium chaotic waves excited on the surface of a fluid form a “metafluid,” so called because its constitutive dynamics are derived not from the properties of molecules but rather the macroscopic waves. Unlike in conventional fluids, the viscosity and temperature of this metafluid are independently tunable. Despite this unconventional property, our system surprisingly satisfies the Einstein relation, a fundamental characteristic of equilibrium thermal systems. Our metafluid naturally emerges as the result of an external input of energy, thus representing a significant advance in the pursuit of programmable matter.
Functional polyesters enable selective siRNA delivery to lung cancer over matched normal cells
Authors: Yan Yunfeng , Liu Li , Xiong Hu , Miller Jason B. , Zhou Kejin , Kos Petra , Huffman Kenneth E. , Elkassih Sussana , Norman John W. , Carstens Ryan , Kim James , Minna John D. , Siegwart Daniel J.
Published: September 2016

Significance

Ideal cancer therapeutics accurately hit tumors and avoid side effects on healthy cells. We used a patient-derived pair of matched cancer/normal cell lines to discover selective nanoparticles that could deliver a cytotoxic siRNA to kill cancer cells and not normal cells. The finding that cells respond differently to the same nanoparticle has profound implications for gene therapy because cell-type specificity of drug carriers in vivo could alter clinical patient outcomes. Our data suggest that selectivity is an underappreciated reality that should be carefully considered when evaluating drug carriers. The combination of both well-defined molecular targets and nanoparticle delivery to targeted cells is likely required to improve cancer drug accuracy in the clinic.
Localizing gene regulation reveals a staggered wood decay mechanism for the brown rot fungus
Postia placenta
Authors: Zhang Jiwei , Presley Gerald N. , Hammel Kenneth E. , Ryu Jae-San , Menke Jon R. , Figueroa Melania , Hu Dehong , Orr Galya , Schilling Jonathan S.
Published: September 2016

Significance

Wood-decomposing fungi are key players in the carbon cycle and are models for making energy from lignocellulose, sustainably. Our study focuses on brown rot fungi that selectively remove carbohydrates, leaving most lignin behind. These fungi often decompose wood faster than their lignin-degrading white rot ancestors, despite losses in genes involved in plant cell wall hydrolysis. To explain brown rot, many have implicated reactive oxygen species (ROS) in facilitating hydrolysis, with microenvironmental gradients partitioning ROS from enzymes. By spatially colocalizing gene expression and enzyme activities as
Postia placenta
colonizes wood, we provide evidence of an oxidative-hydrolytic two-step mechanism controlled by differential expression, not microenvironments, and we highlight 549 genes (∼4% of the genome) that are upregulated during this unique pretreatment.