Experiments using a mechanically controlled break junction and calculations based on
density functional theory demonstrate a new magic ratio rule (MRR) that captures the …

Electronic and vibrational structures of pyrrole oligomer and its derivatives were established
on the basis of Density Functional Theory (DFT) and Time-dependent DFT (TD-DFT) …

Using first-principles calculations, we investigate the absorption spectra (in the near-
infrared, visible, and first UV range) of the two most probable eumelanin tetrameric …

In this paper, a systematic study of the electronic, optical, thermodynamic, optoelectronic,
and nonlinear optical properties with RHF, B3LYP, wB97XD and BPBE methods using the …

We report a systematic computational investigation on the electronic and optical properties
of the principal chromophores found in bacterial cellulose (BC). In particular, we focus on the …

We report a comparative and systematic computational analysis on the electronic and
optical properties of the boron-nitride-made (BN) counterparts of the carbon-made …

We present a computational study on the optical absorption properties of some systems of
interest in the field of drug delivery. In particular we considered as drug molecules favipiravir …

This research was performed using Becke's three-parameter hybrid functional approach with
non-local correlation provided by Lee, Yang, and Parr and the cc-pVTZ basis set. The …

We report a computational comparative study of the ground and excited states properties of
graphene nanoribbons, analyzing the case of coronene (C 24 H 12) and ovalene (C 32 H …

Using density functional theory (DFT) and its time-dependent (TD) extension, the electronic
and optical properties of the hexathiapentacene (HTP) molecule, a derivative of pentacene …