Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.     

Unconventional Secondary Structure Mimics: Ladder-Rungs

Secondary structures tend to be recognizable because they have repeating structural motifs, but mimicry of these does not have to follow such well-defined patterns. Bioinformatics studies to match side-chain orientations of a novel hydantoin triazole chemotype ( 1 ) to protein-protein interfaces revealed it tends to align well across parallel and antiparallel sheets, like rungs on a ladder. One set of these overlays was observed for the protein-protein interaction uPA⋅uPAR. Consequently, chemotype 1 was made with appropriate side-chains to mimic uPA at this interface. Biophysical assays indicate these compounds did in fact bind uPAR, and elicit cellular responses that affected invasion, migration, and wound healing.     

Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.     

Synthesis,Electronic Properties and WOLED Devices of Planar Phosphorus‐Containing Polycyclic Aromatic Hydrocarbons

We describe the synthesis and the physical properties of polyaromatic hydrocarbons (PAHs) containing a phosphorus atom at the edge. In particular, the impact of the successive addition of aromatic rings on the electronic properties was investigated by experimental (UV/Vis absorption, fluorescence, cyclic voltammetry) and theoretical studies (DFT). The physical properties recorded in solution and in the solid state showed that the P‐containing PAHs exhibit properties expected for an emitter in white organic light‐emitting diodes (WOLEDs).     

一种时延范德波尔电磁系统中的复杂行为(Ⅱ)——时空混沌图案动态

对于一个由线性无损传输线加非线性边界条件组成的简单无穷维电磁系统，应用行波理论确定了电压反射波的局部映射关系.数值仿真结果表明，当系统参数发生变化时，传输线沿线电压存在着非常丰富的时空非线性现象.通过描绘出空间振幅变化图和时空行为发展图，定性分析了传输线沿线电压的时空混沌图案动态，为研究和理解时空混沌提供了一种良好的可求解模型. 关键词： 图案 时空混沌 无穷维系统 时延范德波尔电磁系统     

Zone specificity in low energy electron stimulated desorption of Cl from reconstructed Si(1 1 1)-7 × 7:Cl surfaces

Diffraction in electron stimulated desorption has revealed a propensity for Cl⁺ desorption from rest atom vs. adatom areas and unfaulted vs. faulted zones of Cl-terminated Si(1 1 1)-(7 × 7) surfaces. We associate the 15 eV ± 1 eV threshold with ionization of Si-Cl σ-bonding surface states and formation of screened two-hole states with Si 3s character. Similar specificity is observed from A and B reconstructions. This can be due to reduced screening in unfaulted regions and increased hole localization in Si back-bonds within faulted regions.     

New Electroweak Model Without a Higgs Particle

A new unified electroweak model is proposed in this paper. In this unified electroweak model, Higgsmechanism is not used, so no Higgs particle exists in the model. In order to keep the masses of intermediate gaugebosons non-zero, two sets of gauge fields will be introduced. In order to introduce symmetry breaking and to help tointroduce the masses of all fields, a vacuum potential is needed. Except for those terms concerning Higgs particle, thefundamental dynamical properties of this model are similar to those of the standard model. And in a proper limit, thismodel will approximately return to the standard model. The purpose of this paper is not to say that the Higgs particledoes not exist in Nature, it is only to prove that, without a Higgs particle, we can also set up a unified electroweak modelwhich is consistent with present experiments.     

ω-meson photoproduction on nucleons in the near-threshold region

The European Physical Journal A - The ω-meson photoproduction, γ + p→p + ω, is studied in the framework of a model, containing π-meson exchange in t-channel and...