Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory

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

“…This analysis consists of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). 31 Information about the sensing abilities of the free sensor materials and complexes can be obtained from the difference between the relative energies of the HOMO and LUMO. 32,33 The HOMO-LUMO plots of the materials under study are presented in Fig.…”

Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

“…The plot can also be performed on noncovalent interactions [15] . Studies have shown that the type of weak interactions can be clarified with the analysis of the peaks that appear at low densities of a decreased density map [40–42] . An attractive and strong interactions e.g electrostatic interaction or hydrogen bonding are depicted with a blue colour.…”

“…[15] Studies have shown that the type of weak interactions can be clarified with the analysis of the peaks that appear at low densities of a decreased density map. [40][41][42] An attractive and strong interactions e.g electrostatic interaction or hydrogen bonding are depicted with a blue colour. The repulsive interactions e.g steric repulsions are shown in red colour and finally the green colour depicts weak van der Waals interactions such as π-π stack interactions.…”

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

“…The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are very important parameters in quantum chemistry as they allow the investigation of chemical stability, reactivity, and provide the basis for calculating the quantum chemical descriptors using equations (1) -( 6 ) [22] . The HOMO energy signifies the donating ability while the LUMO energy is the accepting characteristics of the studied compound, thereby, necessitating electronic charge transfer from the HOMO to the LUMO.…”

“…Hence, the global reactivity descriptors could be computed using equations (3) -( 6 ) as suggested in literatures [22] . Where , , , , and are the chemical potential, electronegativity, chemical hardness, electrophilicity, and chemical softness respectively.…”