Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“…The sensitivity and conductivity of the studied sensor material were further studied and analyzed by invoking the popular Koopmans approximation. 35 Quantum chemical indicators were used, such as chemical hardness ( η ), which is described as the resistance of atoms or atom groups to charge transfer; 36 electronegativity ( χ ), the tendency of an atom or atom group to attract electrons; 37 chemical potential ( μ ) or electronic potential, the measure of the likelihood of an atom or group of atoms to escape its ground/non-excited state; 38 electrophilicity index ( ω ), a measure of the electron acceptor affinity to gain an additional electronic charge from the surrounding systems; 39 and chemical softness ( σ ), which correctly describes the tendency of an atom to receive electron/electrons. 40 These parameters provide more elucidation into the reactivity, chemical stability, and intermolecular interactions, as well as the electric and optical properties of the titled systems, which were estimated using Koopmans' approximation and conceptual density theory.…”

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

“…Frontier molecular orbital (FMO) analysis was computed on the isolated nanocage and on the gas-adsorbed nanocage to characterize the reactivity, charge transfer, electrical conductivity, and stability occurring within each surface. ,− Basically, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are the primary orbitals that constitute the Frontier molecular orbitals. , In this arena, the orbital with electron-donating ability is termed the HOMO, while the orbital capable of accepting electrons is termed the LUMO. The discrepancy between the HOMO and LUMO is referred to as the energy gap.…”

Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

“…The MESP is important in studying the interaction between hydrogen bonding and the distribution of charge in a molecule. For the studied compound, titled structure the MEP was calculated using the equation [ 28 , 29 ]. Where the summation runs over all the nuclei A in the compound, is the charge of the nucleus A located at and is the electron density function of the molecule.…”