This work aims to provide reliable benchmark data on the accuracy of harmonic and
anharmonic vibrational frequencies computed with the B2PLYP double-hybrid density …

An effective time-independent approach to compute vibrationally resolved optical spectra
from first principles is generalized toward the computation of one-photon electronic spectra …

Although lifetimes and quantum yields of widely used fluorophores are often largely
characterized, a systematic approach providing a rationale of their photophysical behavior …

Reduction of the bis (9-borafluorenyl) methane 1 with excess lithium furnishes the red
dianion salt Li2 [1]. The corresponding dark green monoanion radical Li [1] is accessible …

A tetrazole derivative 1-[(1H-tetrazol-5-ylimino) methyl] naphthalen-2-ol (H2L) as a
fluorescent chemosensor for Al3+ in DMSO and Zn2+ in DMF was designed and …

A recently proposed quantum-chemical protocol for the description of the character of
organic mixed-valence (MV) compounds, close from both sides to the localized/delocalized …

We report here a joint experimental and theoretical study of a quadrupolar, two-branched
pyridinium derivative of interest as a potential non-linear optical material. The spectral and …

Metallosupramolecular systems are promising new tools for pharmaceutical applications.
Thus, novel self-assembled Pd (II) coordination cages were synthesized which were exo …

The first metal complex of 4-Methoxy-pyridine-2-carboxylic acid,[Mn (4-mpic) 2 (H 2 O) 2],
has been synthesized, and its crystal structure has been determined by X-Ray diffraction …

3, 3′-Diferrocenylazadipyrromethene (3) and corresponding difluoroboryl (azaBODIPY)
complex (4) were synthesized in several steps from ferrocenecarbaldehyde, following the …