This quantum mechanical study was performed to assess the accuracy of level of theory for
the prediction of UV/Visible spectra of aminoazobenzene dyes. Four solvation models (PCM …

In this study we have used density functional theory (DFT) to calculate nonlinear optical
properties and simulate the UV-VIS absorption spectra of ruthenium acetylide complexes …

Terminal oxo compounds of high-valent late transition metals attracted attention because of
their peculiar metal–oxygen bond in which the oxo ligand exhibits an electrophilic and …

Density functional investigations on neutral and anionic OsF n species (n= 1–7) have been
performed in various spin states. It is revealed that OsF n species are stable in neutral form …

The possibility of having neutral Xe-bound compounds mediated by some representative
transition metal fluorides of general formula MX3 (where M= Ru, Os, Rh, Ir, Pd, Pt, Ag, Au …

Density functional calculations on the ground state geometries and stabilities of PdOn
species (n= 1–5) are performed in neutral as well as anionic forms. Calculations reveal that …

Abstract The molecular IrF5−, IrF6− anions and M [IrF6](M= Na, K, Rb, Cs) ion pairs were
prepared by co‐deposition of laser‐ablated alkali metal fluorides MF with IrF6 and isolated …

This study deals with a reinvestigation on the maximum oxidation state of gold. Density
functional calculations are performed on geometries and stabilities of AuCln species for n= 1 …

Theoretical density functional calculations are performed on AuOnq− species for q= 0–3 and
n= 1–4 in various spin states. AuOn species are found to be relatively more stable in their …

First-principles calculations predict that atomic iron (Fe) combines with fluorine (F) to
produce stable molecular complexes having the form FeF n (n= 1–6) and the species with …