Cationic phosphorus-carbon-pnictogen cages isolobal to [C5R5]+

The cationic cages nido-[C2Bu(t)2P2E]+ (E = As, Sb), which are isolobal to the cyclopentadienyl cation, adopt square based pyramidal structures with the heavy pnictogen atom at the apex; NMR and computational methods have been used to probe the dynamic behaviour of the complexes.     

Optimization of microcrystalline silicon thin film solar cell isolation processing parameters using ultraviolet laser

This study used ultraviolet laser to perform the microcrystalline silicon thin film solar cell isolation scribing process, and applied the Taguchi method and an L₁₈ orthogonal array to plan the experiment. The isolation scribing materials included ZnO:Al, AZO transparent conductive film with a thickness of 200 nm, microcrystalline silicon thin film at 38% crystallinity and of thickness of 500 nm, and the aluminum back contact layer with a thickness of 300 nm. The main objective was to ensure the success of isolation scribing. After laser scribing isolation, using the minimum scribing line width, the flattest trough bottom, and the minimum processing edge surface bumps as the quality characteristics, this study performed main effect analysis and applied the ANOVA (analysis of variance) theory of the Taguchi method to identify the single quality optimal parameter. It then employed the hierarchical structure of the AHP (analytic hierarchy process) theory to establish the positive contrast matrix. After consistency verification, global weight calculation, and priority sequencing, the optimal multi-attribute parameters were obtained. Finally, the experimental results were verified by a Taguchi confirmation experiment and confidence interval calculation. The minimum scribing line width of AZO (200 nm) was 45.6 μm, the minimum scribing line width of the microcrystalline silicon (at 38% crystallinity) was 50.63 μm and the minimum line width of the aluminum thin film (300 nm) was 30.96 μm. The confirmation experiment results were within the 95% confidence interval, verifying that using ultraviolet laser in the isolation scribing process for microcrystalline silicon thin film solar cell has high reproducibility.     

A Review of Wine Authentication Using Spectroscopic Approaches in Combination with Chemometrics

In a global context where trading of wines involves considerable economic value, the requirement to guarantee wine authenticity can never be underestimated. With the ever-increasing advancements in analytical platforms, research into spectroscopic methods is thriving as they offer a powerful tool for rapid wine authentication. In particular, spectroscopic techniques have been identified as a user-friendly and economical alternative to traditional analyses involving more complex instrumentation that may not readily be deployable in an industry setting. Chemometrics plays an indispensable role in the interpretation and modelling of spectral data and is frequently used in conjunction with spectroscopy for sample classification. Considering the variety of available techniques under the banner of spectroscopy, this review aims to provide an update on the most popular spectroscopic approaches and chemometric data analysis procedures that are applicable to wine authentication.     

A Genetically Encoded,Phage‐Displayed Cyclic‐Peptide Library

Superior to linear peptides in biological activities, cyclic peptides are considered to have great potential as therapeutic agents. To identify cyclic‐peptide ligands for therapeutic targets, phage‐displayed peptide libraries in which cyclization is achieved by the covalent conjugation of cysteines have been widely used. To resolve drawbacks related to cysteine conjugation, we have invented a phage‐display technique in which its displayed peptides are cyclized through a proximity‐driven Michael addition reaction between a cysteine and an amber‐codon‐encoded N^?‐acryloyl‐lysine (AcrK). Using a randomized 6‐mer library in which peptides were cyclized at two ends through a cysteine–AcrK linker, we demonstrated the successful selection of potent ligands for TEV protease and HDAC8. All selected cyclic peptide ligands showed 4‐ to 6‐fold stronger affinity to their protein targets than their linear counterparts. We believe this approach will find broad applications in drug discovery.     

The semiclassical modified nonlinear Schrödinger equation I: Modulation theory and spectral analysis

We study an integrable modification of the focusing nonlinear Schrödinger equation from the point of view of semiclassical asymptotics. In particular, (i) we establish several important consequences of the mixed-type limiting quasilinear system including the existence of maps that embed the limiting forms of both the focusing and defocusing nonlinear Schrödinger equations into the framework of a single limiting system for the modified equation, (ii) we obtain bounds for the location of the discrete spectrum for the associated spectral problem that are particularly suited to the semiclassical limit and that generalize known results for the spectrum of the nonselfadjoint Zakharov-Shabat spectral problem, and (iii) we present a multiparameter family of initial data for which we solve the associated spectral problem in terms of special functions for all values of the semiclassical scaling parameter. We view our results as part of a broader project to analyze the semiclassical limit of the modified nonlinear Schrödinger equation via the noncommutative steepest descent procedure of Deift and Zhou, and we also present a selfcontained development of a Riemann-Hilbert problem of inverse scattering that differs from those given in the literature and that is well adapted to semiclassical asymptotics.     

Synthesis and crystal structure of tetraiminediphenolate diiron(II) macrocyclic complex

The crystal structure of the binuclear tetraiminediphenolate diiron(II) macrocyclic complex [Fe₂(tidf)(CH₃OH)₄](ClO₄)₂ (tidf = tetraiminediphenolate ligand) is presented. The molecular structure (monoclinic, space group C2/c, Z = 4, a = 20.6903(14)Å, b = 11.0827(11) Å, c = 16.0494(15) Å, = 99.911(6) shows two iron(II) cores occupying distorted octahedral geometries with four methanol molecules bound axially. Main equatorial bond distances are 2.050(3) Å for Fe—O1 and 2.067(4) Å for Fe—N1 with a Fe Fe distance of 3.108(1) Å. Contrasting to the monoiron complex the macrocycle does not adopt a bent conformation being nearly coplanar with the maximum deviation from the least-squares plane of 0.18 Å.     

CHARMMing: a new, flexible web portal for CHARMM

A new web portal for the CHARMM macromolecular modeling package, CHARMMing (CHARMM interface and graphics, http://www.charmming.org), is presented. This tool provides a user-friendly interface for the preparation, submission, monitoring, and visualization of molecular simulations (i.e., energy minimization, solvation, and dynamics). The infrastructure used to implement the web application is described. Two additional programs have been developed and integrated with CHARMMing: GENRTF, which is employed to define structural features not supported by the standard CHARMM force field, and a job broker, which is used to provide a portable method for using grid and cluster computing with CHARMMing. The use of the program is described with three proteins: 1YJP , 1O1O , and 1UFY . Source code is provided allowing CHARMMing to be downloaded, installed, and used by supercomputing centers and research groups that have a CHARMM license. Although no software can replace a scientist's own judgment and experience, CHARMMing eases the introduction of newcomers to the molecular modeling discipline by providing a graphical method for running simulations.