The first principles were calculated to study the adsorption behaviors of caffeine molecules on the pristineand N-doped TiO2 anatase nanoparticles. Both oxygen and nitrogen in the caffeine molecule can reactstrongly with TiO2 nanoparticle. Thus, the binding sites were located on the oxygen or nitrogen atom ofthe caffeine, while the binding site of the TiO2 nanoparticle occurs ...

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

Isoxazole and its derivatives derived from natural resources are very few. However, they have several applications in pharmaceutical industries, including antimicrobial, antitumor, anticancer, antifungal, antibacterial activities. As a result, this research aimed to design novel one-pot green approach synthesize new oxazole derivatives. The were further explored for their antioxidant activities...

The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) carbyne complexes were investigated by quantum chemical calculations. optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra NMR computationally o...

Different conformers of many aliphatic compounds such as ethane, butane, cyclohexane and their derivatives have been studied to find the most reactive well stable conformer. For first time, two p-xylene were found using theoretical DFT calculation vibrational modes, Raman activity, other spectra each conformer also studied. The significant data that clearly distinguished both was depolarization...

Our gargantuan ab initio all-electron fully relativistic Dirac–Fock (DF), nonrelativistic (NR) Hartree–Fock (HF) and Dirac–Fock-Breit-Gaunt (DFBG) molecular SCF calculations for the superheavy octahedral oganesson hexatenniside OgTs6 predict atomization energies (AEs) of 9.49, −5.54 9.37 eV, at optimized Og-Ts bond distances 3.35, 3.44 3.36 Å, respectively. There are dramatic effects relativity...

In the present study we have investigated structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical and a number of thermophysical parameters binary topological semimetal BaGa2 in details via first-principles calculations using density functional theory (DFT) based formalisms. The structure states with spin–orbit coupling reveal semimetall...

In this study, optical response, lithiation and charge transfer in existing M 2 SnC MAX phases with electron localization function (ELF) were investigated for the first time using density functional theory (DFT). Calculations show that non-zero value of ? 1 (0) is an indication large availability free carriers these metallic systems. High reflection light at low frequencies indicates high condu...