The present study investigates the performance and relative accuracy of four lattice-hole theory based equations of state in modeling and correlating the liquid density of pure refrigerants. Following the gathering of a ...

DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with ...

The density (d), speed of sound (u) and electrolytic conductivity (Λ) for systems containing acetaminophen, ionic liquid {1-octyl-3-methyl imidazolium bromide, [OMIm] Br} and water have been measured at ...

In this study, the interaction between NO2+ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational ...

The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. Molecular descriptors calculated from ...

Antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. On account of their importance, a theoretical procedure was applied for the study ...

To investigate the interaction and adsorption of drug and carbon nanotube on human serum albumin, three anti-cancer drugs ([Pd(phen)(R-gly)]NO3, R = methyl, propyl and amyl) with different hydrophobic tails and ...

The aggregation behavior of anionic Cobalt(II) 4,4′,4ʺ,4‴-tetrasulfonated phthalocyanine, [Co(TSPc)4-] was studied at its various concentrations and different ionic strengths using optical absorption and resonance ...

Polythiophenes are of considerable interest as synthetic metals. The optical properties of polythiophenes can be easily affected by alkyl chain or other side groups to the thiophene ring. The effect of polymerization degree ...