Using the concept of quasi‐molecule (“tile”) and the database of quasi‐molecules
embedded on a parent molecule, it is discussed whether the latter can attain linear form or …

Empirical scaling of calculated vibrational harmonic frequencies is a popular approach used
in the field of molecular sciences. A nonempirical scheme that aims at reducing their basis …

Benzene (C 6 H 6) and borazine (B 3 N 3 H 6) are isoelectronic and isostructural. With the
same number of electrons, their different electronic structures are often attributed to the polar …

The electronic structure, and the IR-and Raman-spectroscopies of (HCN) n clusters are
discussed. DFT is employed in all calculations both in its standard framework and including …

We investigate three different approaches for extrapolating harmonic vibrational frequencies
to the complete basis set limit, by direct extrapolation of the frequencies, by calculation of …

The IR spectra of liquid water (in both protonated and deuterated variants) are simulated
with DFT calculations including the dispersion correction. Using a cluster model with up to …