Geometry optimization of gemcitabine was carried out by DFT with B3LYP/6-311++G(d,p) level in the gas phase. Chemical activity (electronegativity, electrophilicity, hardness, chemical softness and chemical potential) was predicted with the help of HOMO-LUMO energy values. Experimental FT-IR was recorded and computed values are also analyzed using the same level of DFT. A complete vibrational spectrum was made to analyze the potential energy distribution (PED). Stability of the molecule arising from the hyper-conjugative interaction was analyzed by the natural bond orbital (NBO). The molecular electrostatic potential map was used to detect the possible electrophilic and nucleophilic sites in the molecule. Nonisothermal decomposition of gemcitabine was carried out in an air atmosphere. The two decomposition steps of the molecule were analyzed kinetically by linear and nonlinear methods for elucidation of the kinetic triplet (E_a, ln A and f(α)) of the decomposition processes. Powder X-ray diffraction indicated that gemcitabine crystallizes in the monoclinic system (SG P2/m). Molecular docking studies were also described.

The formation of 2-pyrone derivatives by the reaction of CO₂ with a model internal alkyne, 2-butyne, in the presence of (cod)₂Ni and a bisphosphine ligand (dppb), was studied using the M06/6-311G(d,p) density functional theory method, which revealed that the reaction takes place in three stages. The first stage is the formation of the 2-butyne complex intermediate (dppb)Ni(η²-MeC≡CMe). There are several pathways for the formation of 2-pyrone complexes from it, and the more favorable two pathways were found among them. In the second stage, the coupling of (dppb)Ni(η²-MeC≡CMe) with 2-butyne or CO₂ produces nickelacyclopentadiene or oxanickelacyclopentenone with the Ni–O bond, respectively. In the third stage, the reaction of CO₂ with nickelacyclopentadiene or that of 2-butyne with oxanickelacyclopentenone produces 2-pyrone Ni complexes. The rate-limiting step is the second, in which nickelacyclopentadiene or oxanickelacyclopentenone is formed. The formation of oxanickelacyclopentenone with the Ni–O bond is kinetically more favorable, while the formation of nickelacyclopentadiene is thermodynamically more favorable. Thus, depending on the experimental conditions, the two pathways are in competition. This supports the mechanisms suggested by Inoue et al. and Hoberg et al., and we discuss the factors that make these mechanisms more favorable.

A honey bee colony’s ability to grow and develop is dependent on adequate nutrition. Bees collect pollen from flowers as a source of protein, fat, vitamins, and minerals. The crude protein content of corn pollen is considered low, around 15%; however, bees frequently visit the male flowers of the tassels for pollen. In this study, we aimed for the first time to improve the nutritious value of corn pollen by mechanically crushing its external pollen wall. We then compared the effect of feeding crushed vs. non-crushed corn pollen grains on honey bee diet consumption, digestibility, hemolymph protein content, hypopharyngeal gland (HPG) size, and thorax weight under laboratory conditions. We found that crushing corn pollen grains increased diet digestibility and hemolymph protein content while decreasing honey bee pollen consumption (− 39.88%). Crushing pollen however had no effect on HPG size or thorax weight. These findings may be beneficial to beekeepers in areas where corn monoculture is prevalent. The effect of crushed corn pollen on larval development and growth, as well as colony development and vitality, should be investigated in future studies.

We will transform Numerov’s method into a representation of matrix form to solve Schrödinger equation. The validity of the method is tested by applying it to calculate spectra of bottomonium. We compare our results with the experimentally observed masses and theoretically predicted results. The obtained results are found to be in good agreement with the experimental results.

Numerical simulations of the nonlinear acoustic waves for medical applications are performed by using Westervelt equation. In this paper, FDTD has been introduced to solve Westervelt equation. Nonlinear propagation scheme is applied on different biological media where a 1 kpa transducer pressure wave of 1 MHz and interactions with tissues are analyzed. Our results show the importance of considering nonlinear interactions in understanding the behavior of sound waves in biological tissues

A detailed analysis is conducted on the sources of Beauty mesons (B mesons) through the strong decay of ηb(5S), which represents one of the singlet-spin states S-wave bottomonium mesons. That is considered a significant step in understanding the physics behind the strong decay of bottomonium mesons, which is demonstrated to furnish us with a plentiful source of Beauty mesons. Their rare decay is regarded as a gateway to a new realm of physics, commonly called New Physics or Beyond Standard Model. The expected masses for higher bottomonium mesons are determined within the framework of the nonrelativistic quark model, and the recently obtained experimental data exhibit substantial concordance with our findings. Additionally, other theoretical forecasts align with our outcomes. The Quark Pair Creation model is employed to compute the strong decay of the ηb(5S) meson. Moreover, the strong decay branching ratio is determined. Novel findings regarding the partial strong decay widths of the ηb(5S) are obtained, while the total decay width aligns with previous studies. The strong decay width of the B*B* mesonic pairs channel is expected to be the greatest width by the ratio (∼ 56.37 %) concerning the higher scalar ηb(5S) state. Additionally, the Bs*Bs* channel is predicted to have the next-to-dominant width relative to ηb(5S) state.