The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides.

Context: The bandgap of metal monochalcogenides (MMCs) is a key property that governs their physical and chemical properties. Accurate measurement of the bandgap is essential for a range of applications, including optoelectronics and photovoltaics. However, many theoretical approximations fail to accurately calculate the bandgap for MMCs, making it difficult to obtain precise values.

A Shoulder Musculoskeletal Model with Three-Dimensional Complex Muscle Geometries.

Muscle structure is an essential component in typical computational models of the musculoskeletal system. Almost all musculoskeletal models represent muscle geometry using a set of line segments. The straight-line approach limits models' ability to accurately predict the paths of muscles with complex geometry.

Electronic structure and bonding of the dinuclear metal M(CO) decacarbonyls: applications of natural orbitals for chemical valence.

The nature of the chemical metal-metal bond in M(CO) (M = Mn, Re, Tc) dinuclear decacarbonyls complexes was investigated for the first time using the natural orbital chemical valence (NOCV) approach combined with the extended transition state (ETS) for energy decomposition analysis (EDA). The optimized geometries carried out at different levels of theory BP86, BLYP, BLYPD and BP86D, showed that the latter method, i.e.