This study aims to cast light on the physico-chemical nature and energetics of interactions
between the nucleobases and water/DMSO molecules which occurs through the non …

The accurate prediction of vibrational wavenumbers for functional groups involved in
hydrogen-bonded bridges remains an important challenge for computational spectroscopy …

The structural, spectroscopic (IR, NMR and UV using HF/DFT hybrid approach B3LYP. The
calculated re and bond angles are converged within±0.01 Å spectra of the aromatic CH …

Photodissociation spectroscopy of mono‐hydrated aniline dimer (An2W+) cation was
performed to determine its most stable structure and the charge resonance (CR) interaction …

Abstract IR, NMR and UV-Visible properties of cytosine (6-amino-1, 2-dihydropyrimidin-2-
one, C4H5N3O) have been investigated computationally using DFT/B3LYP/6-311+ G (d, p) …

The structural, spectroscopic (IR, NMR and UV-Vis), electronic and optical properties of
monohydrated adenine (monohydrated 6-aminopurine, C5H5N5. H2O) are investigated …