This paper reviews the results of the intense experimental and theoretical studies on the
influence of selected metals on the electronic system of biologically important molecules …

A series of donor− π− acceptor dyes with different electron-withdrawing groups were
designed and synthesized for p-type dye-sensitized solar cells. The modification of dye …

Chemical reactions are in virtually all cases understood and explained on the basis of
depicting the molecular potential energy landscape, ie, the change in atomic positions vs the …

The infrared spectra of benzoic and deuterobenzoic acids isolated in Ar matrices were
measured using the matrix-to-sample (M/S) ratios 750 and 250. The spectra were …

Mercury decontamination from water requires highly effective and efficient methods for
maintaining public health and environmental protection. Herein, based on the coordination …

We have carried out a structural and vibrational theoretical study for the citric acid dimer. The
Density Functional Theory (DFT) method with the B3LYP/6‐31G∗ and B3LYP/6‐311++ G∗∗ …

Halogenobenzoates and 5-halogenouracils are commonly applied in industrial and medical
fields. From this point of view, it is very important to study the effect of halogens and metal on …

Theoretical calculations on the molecular geometry and the vibrational spectrum of 4-
hydroxybenzoic acid were carried out by the Density Functional Theory (DFT/B3LYP) …

The molecular structure and vibrational spectra of six 1, 2, 3-triazoles-containing molecules
with possible anticancer activity were investigated. For two of them, the optimized geometry …

We present the first generation and spectroscopic identification of the higher-lying E
conformer of the simplest aromatic carboxylic acid, benzoic acid (1a), as its O-deuterated …