In the present investigation, the results of extensive benchmarking study of density functional theory (DFT) methods on some catalytically important metal dimers have been reported. The calculations were carried out on Al2, Ti2, V2, Cr2, Mn2, Fe2, Co2, Ni2, Cu2, and Zn2 using DFT functionals such as GGA, meta GGA, hybrid meta GGA along with recently developed Minnesota functionals. The bond len...

With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion ...

Microencapsulation of active molecules in biocompatible polymers is a matter of great interest in pharmaceutical sciences. Ultrasonic assisted atomization as a new technique to produce microencapsulated systems seems to offer several advantages (low level of mechanical stress in materials, reduced energy request, reduced apparatuses size) with respect to more conventional techniques. In this wo...

The United States Environmental Protection Agency (EPA) requires the determination of important trace elements in a variety of environmental samples. Graphite furnace atomic absorption methods are recommended for some elements including As, Se, Cd, Pb, Tl, Sb, Ag, Be and Cr. Graphite furnace analyses can be difficult due to chemical and spectral interferences. Quantification in atomic absorptio...