We report in the present paper a comprehensive investigation of representative Pt (II) and Ir
(III) complexes with special reference to their one-photon absorption spectra employing …

We report a method for heavy doping of the Au25 (SR) 18 nanocluster (where R= C6H11)
with silver through the Ag (I)–thiolate complex induced size/structure transformation of Au23 …

Time-dependent density functional theory (TD-DFT) is usually benchmarked by evaluating
how the vertical excitation energies computed by using different exchange-correlation (XC) …

Coordination polymers (CPs) with bismuth (III) as a connectivity centre have been prepared
from BiX3 (X= Cl–I) and 4, 4′-bipyridine (bipy) in order to implement Bi-based …

Organometallic nanoparticles composed by metal cores with sizes under two nanometers
covered with organic capping ligands exhibit intermediate properties between those of …

The effect of silver doping on the electronic properties and photoluminescence of a class of
structurally similar Ag n Au25–n 2+ nanoclusters (0≤ n≤ 13) has been investigated here by …

Here, we have studied, with a combined experimental and computational approach, the
effect of the crystal environment and aggregation on the electronic properties of Pigment …

Abstract Tris (8‐hydroxyquinoline) gallium (Gaq3) is an alternative compound to tris (8‐
hydroxyquinoline) aluminum (Alq3) which is an organic light emitting diode (OLED) material …

A new computational protocol relying on the use of electrostatic embedding, derived from
QM/QM'ONIOM calculations, to simulate the effect of the crystalline environment on the …

Understanding structure–property relationships in atomically precise metal nanoclusters is
vital in finding selective and tunable catalysts. In this study, density functional theory (DFT) …