First-Principles Study of Titanium-Doped B Cluster for High Capacity Hydrogen Storage.

The geometrical structure, stability, electronic properties, and hydrogen storage capabilities of a titanium-doped B cluster was calculated using density functional theory computations. The results show that the TiB cluster is predicted to be stable under near-ambient conditions based on an ab initio molecular dynamic simulation. The transition state analysis found that the H molecule can dissociate on the TIB cluster surface to form a hydride cluster.

Transcriptomic analysis provides insights into the molecular mechanism of melatonin-mediated cadmium tolerance in Medicago sativa L.

Cadmium (Cd), a toxic element, often makes a serious threat to plant growth and development. Previous studies found that melatonin (Mel) reduced Cd accumulation and reestablished the redox balance to alleviate Cd stress in Medicago sativa L., however, the complex molecular mechanisms are still elusive.

Analysis on Logistics Efficiency Measurement of New Western Land-Sea Corridor under the Background of "Double Carbon" and Ecological Environment Protection.

Under the research background of ecological environment protection and "double carbon" goal, this paper applies panel data on the logistics industry from 2010 to 2019 in 12 provinces of China's new western land-sea corridor to statically measure the logistics industry's technical efficiency after taking into account the impact of different environmental elements and to analyze the dynamics trends of total factor productivity in the logistics sector. It is measured by using the three-stage SBM model and the Malmquist-Luenberger productivity index, which considers undesirable output. The findings indicate the following: (1) In the context of "double carbon," the overall technical efficiency of the logistics sector in the new western land-sea corridor seems to be relatively low; however, the average technical efficiency of the logistics sector in the southern portion of the new western land-sea corridor does seem to be higher than that of the northern part.

Efficiency Evaluation and Influencing Factors Analysis of Logistics Industry based on Multiobjective Intelligent Computing.

In logistics industry of 12 provinces along China's new western land-sea corridor from 2010 to 2019, this research employed three-stage SBM model that considers undesirable output to measure logistics industrial efficiency and the panel Tobit model to investigate variables impacting logistics efficiency. The study found that after controlling for environmental variables and statistical noise, the logistics industrial efficiency in China's new western land-sea corridor has improved, and the logistics sector efficiency of each province has spatial variability. Generally speaking, the south part goes up and the north part goes down; industrial structure, logistics transportation intensity, and economic development have a favorable influence on logistics sector efficiency.

First-Principles Study on the Half-Metallicity of New MXene Materials NdNT (T = OH, O, S, F, Cl, and Br).

This work systematically studied the structure, magnetic and electronic properties of the MXene materials NdN and NdNT (T = OH, O, S, F, Cl, and Br) via first-principles calculations based on density functional theory. Results showed that NdNT (T = OH, O, S, F, Cl, and Br) have half-metallic characteristics whose half-metallic band gap width is higher than 1.70 eV.

and : Key Genes for Septic Shock Based on Bioinformatics and Meta-Analysis.

Background: Septic shock is sepsis accompanied by hemodynamic instability and high clinical mortality.

Materials And Methods: GSE95233, GSE57065, GSE131761 gene-expression profiles of healthy control subjects and septic shock patients were downloaded from the Gene-Expression Omnibus (GEO) database, and differences of expression profiles and their intersection were analysed using GEO2R. Function and pathway enrichment analysis was performed on common differentially expressed genes (DEG), and key genes for septic shock were screened using a protein-protein interaction network created with STRING.

Graphene-like monolayer InSe-X: several promising half-metallic nanosheets in spintronics.

Several half-metallic graphene-like nanosheets, namely halogen atom adsorbed InSe-X (X  =  F, Cl, Br and I) nanosheets, are predicted by first-principles calculations. Then, their structural, electric and magnetic properties are studied in detail. The calculated negative adsorption energies of these InSe-X nanosheets ensure that they attain stable adsorption structures, which suggests that they may be prepared experimentally.