Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN Doping.

In this work, the stability, aromaticity and radical character of pristine and eleven BN-doped armchair 5 and zigzag 5, 6, and 7 periacenes, were chosen for studying the effect of different doping schemes to stabilize the periacene, and to direct the open-shell density into specific regions of the PAH sheets. Ab initio multireference methods and different DFT functionals were used to analyze the singlet triplet (ST) energy. Moreover, a range of descriptors were used to characterize the open-shell character and aromaticity of the different doped structures.

Biomechanical evaluation of different fixation techniques in the rotation of the maxillary occlusal plane after Le Fort I osteotomy.

Background: To analyze the biomechanical and functional characteristics of different maxillary fixation techniques after Le Fort I osteotomy and occlusal plane rotation, using the finite element method to simulate the mechanical behavior of three different osteosynthesis approaches.

Material And Methods: This is a virtual experimental study carried out using finite element analysis to compare three different osteosynthesis techniques after Le Fort I osteotomy and rotation of the maxillary occlusal plane. Three configurations were tested: four-point fixation with "L" plates (C1), two-point fixation with "L" plates (C2), and two-point fixation with pre-modeled Lindorf plates (C3).

Interaction between genetic risk score and dietary carbohydrate intake on high- density lipoprotein cholesterol levels: Findings from the Study of Obesity, Nutrition, Genes and Social factors (SONGS).

Background & Aims: Cardiometabolic traits are complex interrelated traits that result from a combination of genetic and lifestyle factors. This study aimed to assess the interaction between genetic variants and dietary macronutrient intake on cardiometabolic traits [body mass index, waist circumference, total cholesterol, high-density lipoprotein cholesterol (HDL-C), low-density lipoprotein cholesterol, triacylglycerol, systolic blood pressure, diastolic blood pressure, fasting serum glucose, fasting serum insulin, and glycated haemoglobin].

Methods: This cross-sectional study consisted of 468 urban young adults aged 20 ± 1 years, and it was conducted as part of the Study of Obesity, Nutrition, Genes and Social factors (SONGS) project, a sub-study of the Young Lives study.

The Use of Glycan Ensemble Structures and Nonpolar Surface Area Distributions for Correlating with Liquid Chromatography Retention Times.

The separation and structural identification of glycans are of great bioanalytical importance. To obtain a good understanding of the structural flexibility of glycans, replica exchange molecular dynamics (REMD) simulations were used based on AMBER force field calculations to create ensembles of glycan structures. Nonpolar surface area (NPSA) calculations based on continuum solvation (CS) models (Dhakal, R.

Thermally Activated Delayed Fluorescence in B,N-Substituted Tetracene Derivatives: A Theoretical Pathway to Enhanced OLED Materials.

Polycyclic aromatic hydrocarbons (PAHs) exhibit intriguing characteristics that position them as promising candidates for advancements in organic semiconductor technologies. Notably, tetracene finds substantial utility in Electronics due to its application in organic light-emitting diodes (OLEDs) and organic field-effect transistors (OFETs). The strategic introduction of an isoelectronic boron-nitrogen (B,N) pair to replace a carbon-carbon pair in acenes introduces changes in the electronic structure, allowing for the controlled modulation of diradical characteristics.