Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.     

Recent breakthroughs of antibacterial and antiviral protective polymeric materials during COVID-19 pandemic and after pandemic: Coating,packaging, and textile applications

The global epidemic owing to COVID-19 has generated awareness to ensuring best practices for avoiding the microorganism spread. Indeed, because of the increase in infections caused by bacteria and viruses such as SARS-CoV-2, the global demand for antimicrobial materials is growing. New technologies by using polymeric systems are of great interest. Virus transmission by contaminated surfaces leads to the spread of infectious diseases, so antimicrobial coatings are significant in this regard. Moreover, antimicrobial food packaging is beneficial to prevent the spread of microorganisms during food processing and transportation. Furthermore, antimicrobial textiles show an effective role. We aim to provide a review of prepared antimicrobial polymeric materials for use in coating, food packaging, and textile during the COVID-19 pandemic and after pandemic.     

Y掺杂WS2二维材料的第一性原理研究

WS₂由于其优异的物理和光电性质引起了广泛关注。本研究基于第一性原理计算方法,探索了本征单层WS₂及不同浓度W原子替位钇(Y)掺杂WS₂的电子结构和光学特性。结果表明本征单层WS₂为带隙1.814 eV的直接带隙半导体。进行4%浓度(原子数分数)的Y原子掺杂后,带隙减小为1.508 eV,依旧保持着直接带隙的特性,随着Y掺杂浓度的不断增大,掺杂WS₂带隙进一步减小,当浓度达到25%时,能带结构转变为0.658 eV的间接带隙,WS₂表现出磁性。适量浓度的掺杂可以提高材料的导电性能,且掺杂浓度增大时,体系依旧保持着透明性并且在红外光和可见光区对光子的吸收能力、材料的介电性能都有着显著提高。本文为WS₂二维材料相关光电器件的研究提供了理论依据。     

Theoretical study on the aggregation-induced emission mechanism of anthryl-tetraphenylethene

Since the concept of aggregation-induced emission (AIE) was proposed by Benzhong Tang's research group in 2001, the exploration of the mechanism of AIE and the development of new high-performance AIE materials have been the focus and goal of this field. On the basis of a large number of experiment results, AIE mechanism has been well explained by lots of works, such as restricted intramolecular motion (RIM), J-aggregate et al. As tetraphenylethlene (TPE) molecules are stacked, the rotation of the benzene ring rotor is blocked, and the energy attenuation is released in the form of radiation, showing the AIE effect. In order to further explore the AIE effect of TPE, we performed electronic structure, spectrum simulation, and AIE mechanism calculations of the anthryl-tetraphenylethene (TPE-an) monomer and dimer in the gas phase, tetrahydrofuran (THF), and aqueous solutions at the B3LYP/6-31G** level. The calculation results show that TPE-an molecule is in a propeller-like configuration, and its fluorescence intensity is weak; compared with the monomer, the fluorescence intensity of the dimer increases by 87% in aqueous solution; the fluorescence intensity in the gas phase, THF solution, and aqueous solution gradually enhances with the increase of the degree of aggregation, which are consistent with the experimental results. The enhancement of fluorescence intensity is caused by the change of molecular structure caused by aggregation. This detailed AIE luminescence mechanism will provide theoretical guidance for AIE material design.     

Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U-computations

The optical properties, electronic charge density, electronic structure of the new layered selenides materials, BaGdCuSe₃, CsUCuSe₃, CsZrCuSe₃, and CsGdZnSe₃ compounds have been calculated by using the full potential and linear augmented plane wave (FP-LAPW) methods as applied in the WIEN2k package, which is based on the density functional theory. The ALnMSe3 compound's structure of these was (A = Cs, Ba; Ln = Zr, Gd, U; M = Cu, Zn) is composed of (n = 1, 2) layers, which might be separated by A atoms. It is to be observed that there is strong hybridization between the s, p, and d states of Zr, Gd, and Cu atoms. Around the gadolinium atom, the charge density contours are completely circular, but the Gadolinium “Gd” atom shows an ionic nature. To calculate the refractive index, we used Kramer's Kronig correlations with the imaginary part dielectric function. The decrease in the refractive index is due to the lack of probability for direct excitation of the electrons, resulting in a loss of energy. The value of the static refractive index for all reference compounds is about 1.75–2.25, which is indication that the material used in optoelectronic devices.     

The meta and para OH Substitution Effect on C-Phenyl-Nitrilimine Bond-Shift Isomers

The geometric and electronic structure of 1,3-dipolar species, in particular of nitrile imines, can be surprisingly intricate. A particular example is the C-phenyl-nitrilimine, which exists as two energy minima that constitute bond-shift isomers. To examine the effect of substituents in the phenyl ring, here we investigate the meta and para OH substituted derivatives. These two nitrile imines were generated in an argon matrix by UV-irradiation of 2H-tetrazole precursors and found to photoisomerize to carbodiimides via 1H-diazirines. The different effects of the OH substitution in meta and para positions on the bond-shift isomerism are rationalized with the support of Natural Resonance Theory and Hirshfeld atomic charges. The understanding of how substitution affects the structural characteristics of C-phenyl-nitrilimines, opens a door to modulate the chemistry of those compounds (e. g. in cycloaddition reactions) by appropriate tuning of their substitution (substituent type and position).     

Application of Scanning Tunneling Microscopy and Spectroscopy in the Studies of Colloidal Quantum Qots

Colloidal quantum dots display remarkable optical and electrical characteristics with the potential for extensive applications in contemporary nanotechnology. As an ideal instrument for examining surface topography and local density of states (LDOS) at an atomic scale, scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) has become indispensable approaches to gain better understanding of their physical properties. This article presents a comprehensive review of the research advancements in measuring the electronic orbits and corresponding energy levels of colloidal quantum dots in various systems using STM and STS. The first three sections introduce the basic principles of colloidal quantum dots synthesis and the fundamental methodology of STM research on quantum dots. The fourth section explores the latest progress in the application of STM for colloidal quantum dot studies. Finally, a summary and prospective is presented.     

钙钛矿型混合离子电子导体在能源转化中应用的研究进展

钙钛矿型离子电子导体具有良好的传导氧离子和电子性能,使其在能源转化过程中具有较好的应用前景,已成为人们研究的热点。本文综述了钙钛矿型离子电子导体的主要制备方法,并着重介绍了其在化学循环燃烧、氧气的分离、制氢、太阳能电池方面的应用。钙钛矿型混合离子电子导体可作为一种复合催化剂,应用于甲烷选择性氧化工艺,为钙钛矿离子电子导体应用新途径,同时为甲烷高效催化转化利用提供了理论支持。