Theoretical study on highly nitrated sensitive pyrazole isomers in the presence of external electric field.

Context: This article mainly studies three isomers of CHNO, namely 5-methyl-3,4-dinitro-1- (trinitromethyl) -1H pyrazole (1), 4-methyl-3,5-dinitro-1- (trinitromethyl) -1H pyrazole (2), and 3,5-bis (dinitromethyl) -4-nitro-1H-pyrazole (3). These three substances are excellent candidates for energetic materials, but their properties under external electric fields (EEF) have not been studied. Therefore, this article studied the properties of three isomers under EEF using density functional theory (DFT), and conducted statistical analysis on the obtained data, including the molecular structure, frontier molecular orbitals, surface electrostatic potential, and nitrate charge of the three isomers.

Controlling nutritional status score and geriatric nutritional risk index as a predictor of mortality and hospitalization risk in hospitalized older adults.

Background: The COntrolling NUTritional Status (CONUT) score and the Global Nutrition Risk Index (GNRI) are screening tools for assessing the risk of malnutrition based on widely available biochemical parameters. The primary objective of this study was to investigate the predictive value of CONUT and GNRI score on 36 months mortality and hospitalization risk in hospitalized older patients.

Methods: Data of 382 patients (196 women, mean age 80.

Theoretical study on the thermal decomposition mechanism of 2-nitro-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Context: High nitrogen and high-density compounds have become popular research objects in the energetic materials in recent years. Among them, compounds composed of triazine and azole skeleton rings have received attention due to their good stability and nitrogen content. The triazine imidazole-based condensed ring energetic derivatives have good properties and lack research on the direction of thermal decomposition.