Latest Publications

The Journal of Chemical Physics 2018

DOI: 10.1063/1.5042153

We apply a recently developed parameter-free double-hybrid density functional belonging to the
quadratic-integrand double-hybrid model to calculate association energies (E) and three-body effects
(3E) arising from intermolecular interactions in weakly bound supramolecular complexes (i.e., the
dataset 3B-69). The model behaves very accurately for trimer association energies and is found to
outperform widely used density functional approximations while approaching the accuracy of more
costly ab initio methods for three-body effects. The results are further improved when we add some
specific corrections for the remaining dispersion interactions, D3(BJ) or VV10 for two-body effects
and Axilrod-Teller-Muto for three-body effects, leading to marginal deviations (less than 1 kcal/mol
for E and around 0.03–0.04 kcal/mol for 3E) with respect to benchmark results

Dyes and Pigments 2018

DOI: 10.1016/j.dyepig.2018.07.027

Twelve new polycyclic aromatic chromophores whose structures recall 9,10-substituted anthracene have been prepared and their absorption spectra, and luminescence properties (both in ethanol and dichloromethane solution at room temperature and in MeOH/EtOH (4:1 v/v) rigid matrix at 77 K) have been analyzed as well as pump-probe transient absorption spectroscopy and computational studies have been performed. The compounds have variously decorated pyrimidyl groups as substituents of the anthracene framework. The compounds are conveniently grouped in two series: 1–4 and 11, in which the pyrimidinenitrogen atoms are on the external side with respect to the anthracene framework (Ext-typecompounds), and 5–10, where the pyrimidine nitrogen atoms are pointing towards the anthracene platform (Int-type compounds). Compound 12 contains both a pyrimidine substituent with “inner” nitrogen atoms (“Int”) and a pyrimidine with “outer” nitrogen atom...

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