Theoretical Investigation on Proton Transfer Directionality and Dynamics Behavior of 3-(Benzo[]thiazol-2-yl)-2-hydroxy-5-methoxybenzaldehyde with Two Asymmetric Proton Acceptors.

A detailed theoretical investigation on the excited state intramolecular proton transfer (ESIPT) directionality and dynamics behavior of 3-(benzo[]thiazol-2-yl)-2-hydroxy-5-methoxybenzaldehyde (BTHMB) with two unsymmetric proton acceptors (N and O) has been performed. The hydrogen bond O-H···N in BTHMB-a formed by the O-H group with the N atom or O-H···O in BTHMB-b formed by the O-H group with the O atom is enhanced upon photoexcitation, and the strength of the O-H···N bond is stronger, which will drive the O-H proton to the N atom. Potential energy curves further confirm that ESIPT occurs in the N atom because of the smaller energy barrier (0.

Prediction of potential high-temperature superconductivity in ternary Y-Hf-H compounds under high pressure.

Compressed ternary alloy superhydrides are currently considered to be the most promising competitors for high-temperature superconducting materials. Here, the stable stoichiometries in the Y-Hf-H ternary system under pressure are comprehensively explored in theory and four fresh phases are predicted: Pmna-YHfH and P4/mmm-YHfH at 200 GPa, P4/mmm-YHfH at 300 GPa and P-6m2-YHfH at 400 GPa. The four Y-Hf-H ternary phases are thermodynamically and dynamically stable at corresponding pressure.

Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr-Doped YSiO Crystals.

Trivalent praseodymium (Pr)-doped yttrium silicate (YSiO) crystals have been widely used in various phosphors owing to their excellent luminescence characteristics. Although a series of studies have been carried out on its application prospects, the electronic structures and energy-transfer mechanisms of Pr-doped YSiO (YSiO:Pr) remain an exploratory topic. Herein, the crystal structure analysis by the particle swarm optimization structure search method is used to study the structural evolution of YSiO:Pr.

Concentration effects on the local structures and electronic properties of ErBaYF: a first-principles study.

Erdoped barium yttrium fluoride (BaYF) crystal has gained long-term attention due to its great potential in laser and medical device applications. However, the local structures of Erdoped BaYFsystem (Er:BYF) remain uncertain, and the effect of doping concentration on structures and properties is unknown. Therefore, in this study, the first-principles study of the structural evolution of ErBaYF(= 0.

Coexistence of topological node surface and Dirac fermions in phonon-mediated superconductor YBC.

The interaction between nontrivial topology and superconductivity in condensed matter physics has attracted tremendous research interest as it could give rise to exotic phenomena. Herein, based on first-principles calculations, we investigate the electronic structures, mechanical properties, topological properties, dynamic stability, electron-phonon coupling (EPC), and superconducting properties of the synthesized real material YBC. It is a tetragonal structure with 4/ symmetry and exhibits excellent stability.

Electric Field-Controlled Magneto-Optical Kerr Effect in A-Type Antiferromagnetic FeCX (X = F, Cl) and Its Janus Monolayer.

The magneto-optical Kerr effect (MOKE) is a powerful probe of magnetism and has recently gained new attention in antiferromagnetic (AFM) materials. Through extensive first-principles calculations and group theory analysis, we have identified FeCX (X = F, Cl) and Janus FeCFCl monolayers as ideal A-type collinear AFM materials with high magnetic anisotropy and Néel temperatures. By applying a vertical external electrical field () of 0.

Photoluminescence and energy transfer mechanisms of Tm doped YO laser crystals: experimental and theoretical insights.

Rare-earth thulium (Tm) doped yttrium oxide (YO) host single crystals are promising "eye-safe" laser materials. However, the mechanisms of photoluminescence and energy transfer in Tm doped YO crystals are not yet understood at the fundamental level. Here, we synthetize a series of YO:Tm samples by the sol-gel method.

Himalayan mountains imposing a barrier on gene flow of wheat yellow rust pathogen in the bordering regions of Pakistan and China.

The wheat yellow rust pathogen has been shown to be diverse and potentially originated in the Himalayan region. Although Himalayan populations of Pakistan, Nepal and Bhutan have been previously compared, little is known about the relative divergence and diversity in Puccinia striiformis populations in the bordering regions of Pakistan and China. To assess the relative diversity and divergence in these regions of Pakistan (Gilgit-Baltistan, Hazara and Azad Jammu Kashmir) and China (Xinjiang, Qinghai, Tibet, Sichuan, Guizhou and Yunnan), a total of 1245 samples were genotyped using 17 microsatellite SSR markers.

Genetic Characteristics and Linkage of Virulence Genes of the f. sp. TSA-6 Isolate to Host Resistance.

To understand the inheritance of the TSA-6 f. sp. () isolate that is virulent to and was recently detected in China, we analyzed avirulence and virulence of 120 selfed progeny lines from .

Self-Assembled Nanodot Actuator with Changeable Fluorescence by π-π Stacking Force Based on a Four-Armed Foldable Phthalocyanine Molecule and Its Supersensitive Molecular Recognition.

Designing intelligent molecules and smart nanomaterials as molecular machines is becoming increasingly important in the nanoscience fields. Herein, we report a nanodot actuator with changeable fluorescence by π-π stacking force based on a four-armed foldable phthalocyanine molecule. The assembled nanodot possessed a three-dimensional molecular space structure and multiple supramolecular interactions.

Countrywide inter-epidemic region migration pattern suggests the role of southwestern population in wheat stripe rust epidemics in China.

Understanding countrywide pathogen population structure and inter-epidemic region spread is crucial for deciphering crop potential losses. Wheat stripe rust caused by Puccinia striiformis f. sp.

A Hybrid Functional Study on Perovskite-Based Compounds CsPbZnIX (X = Cl or Br).

Inorganic perovskites have attracted a great deal of attention because of their stability. Unfortunately, a weak optical response and the toxicity of lead are hampering their development. Motivated by these facts, we focus herein on the perovskite-based doped series CsPbZnIX (X = Cl or Br).

The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations.

We present results of an unbiased structure search for the lowest energy crystalline structures of various stoichiometric iridium borides, using first-principles calculations combined with particle swarm optimization algorithms. As a result, besides three stable phases of 2/-IrB, 2-IrB, and -IrB, three promising metastable phases, namely, 2/-IrB, 2/-IrB, and -IrB, whose energies are within 20 meV per atom above the convex hull curve, are also identified at ambient pressure. The high bulk modulus of 301 GPa, highest shear modulus of 148 GPa, and smallest Poisson's ratio of 0.

Two Main Routes of Spore Migration Contributing to the Occurrence of Wheat Stripe Rust in the Jiangsu and Zhejiang Coastal Sporadic Epidemiological Region in 2019, Based on Phenotyping and Genotyping Analyses.

Wheat stripe rust, caused by f. sp. , is a destructive disease in many countries.

Changes in the microbiological, physicochemical properties of Chinese traditional fermented Suan rou at ripening fermentation.

This study characterized the changes in the microbiological, physicochemical properties of Suan rou during fermentation via three different techniques (Technique A is a traditional production process. Based on technique A, technique B adds a total of 200 g of sucrose to the thinly sliced meat, and technique C changes the amount of salt in the thinly sliced meat to 200 grams.).

Physicochemical properties and adaptability of amine-producing Enterobacteriaceae isolated from traditional Chinese fermented fish (Suan yu).

The formation of biogenic amines (BAs) is an important potential danger in traditional fermented fish (Suan yu), and Enterobacteriaceae play an important role in the formation of BAs. The amine production abilities of 97 strains of Enterobacteriaceae screened from traditional fermented Suan yu were analyzed by reversed-phased high-performance liquid chromatography (HPLC). The genotypic diversity of amino acid decarboxylase on 23 strains of high-yield BAs was verified by PCR.

Exploring the bacterial community for starters in traditional high-salt fermented Chinese fish (Suanyu).

Traditional high-salt fermented Suanyu is an ethnic fermented fish product in southwest China. Lactic acid bacteria (LAB) are the most appropriate strains because of their technological properties during ripening fermentation. The diversity of LAB in high-salt fermented Chinese Suanyu was examined through high-throughput sequencing (HTS), and the most suitable LAB strain was acquired through strain isolation and characterization, surimi simulation fermentation system, and principal component analysis (PCA).

Insights into the Microstructures and Energy Levels of Pr-Doped YAlO Scintillating Crystals.

Trivalent praseodymium (Pr)-doped materials have been extensively used in high-resolution laser spectroscopy, owing to their outstanding conversion efficiencies of plentiful transitions in the visible laser region. However, to clarify the microstructure and energy transfer mechanism of Pr-doped host crystals is a challenging topic. In this work, the stable structures of Pr-doped yttrium orthoaluminate (YAlO) have been widely searched based on the CALYPSO method.

Unraveling the local structure and luminescence evolution in Nd-doped LiYF: a new theoretical approach.

Neodymium ion (Nd3+)-doped yttrium lithium fluoride (LiYF4, YLF) laser crystals have shown significant prospects as excellent laser materials in many kinds of solid-state laser systems. However, the origins of the detailed information of their local structure and luminescence evolution are still poorly understood. Herein, we use an unbiased CALYPSO structure searching technique and density functional theory to study the local structure of Nd3+-doped YLF.

The geometrical structure and electronic properties of trivalent Ho doped YO crystals: a first-principles study.

Trivalent rare-earth holmium ion (Ho) doped yttrium oxide (YO) has attracted great research interest owing to its unique optoelectronic properties and excellent performances in many new-type laser devices. But the crystal structures of the Ho-doped YO system (YO : Ho) are still unclear. Here, we have carried out a first-principle study on the structural evolution of the trivalent Ho doped YO by using the CALYPSO structure search method.

Effects of Amino Acid Decarboxylase Genes and pH on the Amine Formation of Enteric Bacteria From Chinese Traditional Fermented Fish (Suan Yu).

The formation of biogenic amines (BAs) is an important potential risk in Suan yu. This study investigated the amine production abilities of 97 strains of enteric bacteria screened from Suan yu. The genotypic diversity of amino acid decarboxylase and the effect of pH were explored on 27 strains of high-yield BAs.

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight.

Trivalent Cerium (Ce) doped Yttrium Oxide (YO) host crystal has drawn considerable interest due to its popular optical 5d-4f transition. The outstanding optical properties of YO:Ce system have been demonstrated by previous studies but the microstructures still remain unclear. The lacks of YO:Ce microstructures could constitute a problem to further exploit its potential applications.

MiR-202-5p attenuates neurological deficits and neuronal injury in MCAO model rats and OGD-induced injury in Neuro-2a cells by targeting eIF4E-mediated induction of autophagy and inhibition of Akt/GSK-3β pathway.

Ischemic stroke is a common cerebrovascular disease caused by insufficient blood supply to the brain. In recent years, studies have demonstrated that microRNAs (miRNAs) are involved in a variety of biological processes in the nervous system. However, the effects of miR-202-5p on cerebral ischemic stroke injury have not been completely elucidated.

Investigation of the Structure and Luminescence Mechanism of Tm-Doped LiYF: New Theoretical Perspectives.

The absorption and emission transitions of Tm-doped LiYF have been extensively investigated due to the excellent properties and enormous applications of these materials as laser materials. However, the challenging issues regarding the local structure and luminescence mechanism have not been conclusively established to date. To address these challenges, the CALYPSO structure search method is employed, and the results first reveal the ground-state structure of Tm-doped LiYF, which crystallizes in the space group 4̅ (No.