Multiple strategies of improving photocatalytic water splitting efficiency in 2D arsenic sesquichalcogenides.

Improving the solar-to-hydrogen efficiency has always been a significant topic in the field of photocatalysis. Based on first-principles calculations, herein, we propose multiple strategies to improve the photocatalytic properties of 2D arsenic sesquichalcogenides for full water splitting. The new configurations AsSTe and AsSeTe monolayers, derived from the AsTe monolayers by surface modification, are manifested to be typical infrared-light driven photocatalysts.

Dual transmission channels at metal-MoS/WSe hetero-bilayer interfaces.

van der Waals heterostructures (vdWHs) open the possibility of creating novel semiconductor materials at the atomic scale that demonstrate totally new physics and enable unique functionalities, and have therefore attracted great interest in the fields of advanced electronic and optoelectronic devices. However, the interactions between metals and vdWHs semiconductors require further investigation as they directly affect or limit the advancement of high-performance electronic devices. Here we study the contact behavior of MoS/WSe vdWHs in contact with a series of bulk metals using electronic structure calculations and quantum transport simulations.

Effects of Inorganic Substitutions and Different Metal Electrode Materials on Electronic Transport Properties of Organic Molecular Devices.

Incorporating inorganic components into organic molecular devices offers one novel alternative to address challenges existing in the fabrication and integration of nanoscale devices. In this study, using a theoretical method of density functional theory combined with the nonequilibrium Green's function, a series of benzene-based molecules with group III and V substitutions, including borazine molecule and XBNH (X = Al or Ga, = 1-3) molecules/clusters, are constructed and investigated. An analysis of electronic structures reveals that the introduction of inorganic components effectively reduces the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, albeit at the cost of reduced aromaticity in these molecules/clusters.

Tunable Dirac states in doped BS monolayers.

Two-dimensional (2D) Dirac materials have been a research hotspot due to their intriguing properties, such as high carrier mobility and ballistic charge transport. Here, we demonstrate that the BS monolayer with a hexagonal structure, which has been reported as a photocatalyst, can be tuned to new 2D Dirac materials by doping atoms. The Young's modulus can reach 65.

Novel 2D BSas a metal-free photocatalyst for water splitting.

Metal-free semiconductors with desirable characteristics have recently gained great attention in the field of hydrogen generation. The non-metal material BShas two phases, hexagonal BS(-BS) and orthorhombic BS(-BS), which compose a novel class of 2D materials. Both-BSand-BSmonolayers are direct semiconductors with bandgaps of 2.

Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement.

The aliphatic Claisen rearrangement of allyl vinyl ether has attracted great interest for its broad applications in chemical synthesis and biosynthesis. Although it is well agreed that this reaction proceeds a concerted, "chair-like" transition state, certain inconsistencies of kinetic isotope effect (KIE) data between experimental measurements and theoretical simulations or between independent experiments indicate that the nature and mechanism of this important reaction need to be investigated in more detail. In order to verify two independent sets of experimental data, we present theoretical calculations on heavy-atom KIE values of alipahtic Claisen rearrangement, using our recently developed path-integral method with the second-order Kleinert's variational perturbation theory, which goes beyond the traditional method for computing KIE values by employing the Bigeleisen equation.

Surface functional group modification induced partial Fermi level pinning and ohmic contact at borophene-MoS interfaces.

Large Schottky barrier at the electric contact interface drastically hinders the performance of two-dimensional (2D) semiconductor devices, because of which it is crucial to develop better methods to achieve the ohmic contact. Recently, a new field effect transistor (FET) device was constructed by the popular 2D channel material MoS2 and an electrode material borophene was detected theoretically, but the large Schottky barrier still existed. Hence, we used surface functional groups modification on the borophene surface to regulate this Schottky barrier, based on ab initio electronic structure calculations and quantum transport simulations.

Unsupervised Video Matting via Sparse and Low-Rank Representation.

A novel method, unsupervised video matting via sparse and low-rank representation, is proposed which can achieve high quality in a variety of challenging examples featuring illumination changes, feature ambiguity, topology changes, transparency variation, dis-occlusion, fast motion and motion blur. Some previous matting methods introduced a nonlocal prior to search samples for estimating the alpha matte, which have achieved impressive results on some data. However, on one hand, searching inadequate or excessive samples may miss good samples or introduce noise; on the other hand, it is difficult to construct consistent nonlocal structures for pixels with similar features, yielding video mattes with spatial and temporal inconsistency.

Correction to: Natural product pectolinarigenin inhibits osteosarcoma growth and metastasis via SHP-1-mediated STAT3 signaling inhibition.

Since publication of this article, the authors have noticed errors in Fig. 1e (the merge image of control group) and Fig. 5e (Pec.

Adsorption of gas molecules on a manganese phthalocyanine molecular device and its possibility as a gas sensor.

A theoretical investigation of the gas detection performance of manganese(ii) phthalocyanine (MnPc) molecular junctions for six different gases (NO, CO, O, CO, NO, and NH) is executed through a non-equilibrium Green's function technique in combination with spin density functional theory. Herein, we systematically studied the adsorption structural configurations, the adsorption energy, the charge transfer, and the spin transport properties of the MnPc molecular junctions with these gas adsorbates. Remarkably, NO adsorption can achieve an off-state of the Mn spin; this may be an effective measure to switch the molecular spin.

A comparison of the MeltPro HPV Test with the Cobas HPV Test for detecting and genotyping 14 high-risk human papillomavirus types.

The clinical performance of the newly developed MeltPro HPV Test, based on multicolor melting curve analysis, was evaluated and compared with the commercially available Cobas HPV Test for detection of HPV and genotyping of HPV-16 and HPV-18. A total of 1647 cervical samples were analyzed with both tests. The agreement values were 96.

Natural product pectolinarigenin inhibits osteosarcoma growth and metastasis via SHP-1-mediated STAT3 signaling inhibition.

Signal transducer and activator of transcription 3 (STAT3) has important roles in cancer aggressiveness and has been confirmed as an attractive target for cancer therapy. In this study, we used a dual-luciferase assay to identify that pectolinarigenin inhibited STAT3 activity. Further studies showed pectolinarigenin inhibited constitutive and interleukin-6-induced STAT3 signaling, diminished the accumulation of STAT3 in the nucleus and blocked STAT3 DNA-binding activity in osteosarcoma cells.

The electronic transport properties of zigzag silicene nanoribbon slices with edge hydrogenation and oxidation.

First principles calculations are performed to study the transport properties of H or H2 edge-hydrogenated zigzag silicene nanoribbon slices with 6 zigzag chains (6ZSiNR) as well as OH or O edge-oxidized 6ZSiNR slices connected with H-terminated 6ZSiNR electrodes. We mainly focus on two configurations: symmetric edge modification and asymmetric edge modification. It is found that these configurations show distinctly different transport behaviours under bias voltages, depending on whether their structures satisfy c2 symmetry operation along the central axis.

Learn Sparse Dictionaries for Edit Propagation.

With the increasing availability of high-resolution images, videos, and 3D models, the demand for scalable large data processing techniques increases. We introduce a method of sparse dictionary learning for edit propagation of large input data. Previous approaches for edit propagation typically employ a global optimization over the whole set of pixels (or vertexes), incurring a prohibitively high memory and time-consumption for large input data.

Spin transport properties in lower n-acene-graphene nanojunctions.

A series of n-acene-graphene (n = 3, 4, 5, 6) devices, in which n-acene molecules are sandwiched between two zigzag graphene nanoribbon (ZGNR) electrodes, are modeled through the spin polarized density functional theory combined with the non-equilibrium Green's function technique. Our theoretical results show that for n-acene molecules ranging from anthracene to hexacene, the spin-polarized electronic states near the Fermi level can be induced by the spin-polarized ZGNR electrodes, which strengthen gradually to facilitate the electronic transport. A nearly 100% spin filtering ratio and a dual-orientation spin-rectifying effect are observed in a wide range of bias voltage.

Rectification inversion in oxygen substituted graphyne-graphene-based heterojunctions.

Current rectification is found in oxygen-substituted zigzag graphyne nanoribbon/hydrogen-terminated zigzag graphene nanoribbon heterostructure junctions, from the application of nonequilibrium Green's function formalism combined with density functional theory. This behavior could be tuned by varying the number and location of oxygen atoms in the zigzag graphyne nanoribbon parts, and the rectification direction could be reversed due to the parity limitation tunneling effect. Moreover, an obvious negative differential resistance behavior is found and may be explained by two different mechanisms.