DFT calculations were performed to study the solvent effect on the vibrations of 4-
azidoacetanilde in the range including the azido asymmetric stretch, ie 2000-2300 cm-1 …

Oligoquinane derivatives have unique aromatic properties, which dictate the stability of the
molecules and their potential applications in various devices. Due to the challenge in their …

To understand the interaction between the Cu clusters and the ZnO substrate, we performed
density functional theory (DFT) calculations on the adsorptions of small copper clusters on …

Density functional theory (DFT) calculations were performed to study the interactions
between methane and single atom of six metals, Co, Rh, Ir, Ni, Pd, and Pt. Understanding …

To characterize polarization energies of organic small molecule based materials induced by
aggregation, electronic structure calculations including density function theory (DFT) method …

DFT calculations have served as a critical tool to understand and design organic small
molecules for many applications in the field of photoelectronics. Although many efforts have …

Fluorescence sensors are an important analytical tool for monitoring biologically relevant
analytes. For instance, an anthracene based sensor was designed and characterized for the …

Fluoride is abundantly used in dental healthcare and pharmaceutical industry, it is harmful if
it is found over certain concentration in drinking water and in soil. It is therefore essential to …

The ability to produce cheap and efficient catalysts for oxygen reduction is essential for cost
reduction in fuel cells. This work reports the density functional theory (DFT) results of the …