Functionalization tuning of the nonlinear optical response of perylene diimide derivativatives
The synthesis and characterization of perylene diimide (PDI) derivatives functionalized by electron donating groups at their bay and imide positions have been reported. Five different PDI derivatives...
Intermolecular organization in aqueous mixtures of choline lysinate studied via NMR and molecular dynamics/quantum mechanics.
Aiming to scrutinize intermolecular organization in aqueous mixtures of choline lysinate, [Cho][Lys], ionic liquid (IL), the dependence of the H-1 NMR chemical shifts and diffusion coefficients on the...
Towards nature-inspired materials for adsorbing pesticides: a multi-stage computational approach
The design of new materials that can be effective for adsorbing pesticides constitutes an important contribution for water remediation. Amino acids are the building blocks of proteins that bind pestic...
Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters Au24Pt(SR)18, Ag24Pt(SR)18, and Ag25(SR)18
Assessing the accuracy of first-principles computational approaches is instrumental to predict electronic excitations in metal nanoclusters with quantitative confidence. Here we describe a validation...
On the 12C2H2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level
Lamb dips of twenty lines in the P, Q, and R branches of the nu_1 + nu_3 + nu_4^1 vibrational band of 12C2H2, in the spectral window of 7125–7230 cm-1, have been measured using an upgraded comb-calibr...
Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C3H3NO Family of Isomers
The C3H3NO family of isomers is relevant in astrochemistry, even though its members are still elusive in the interstellar medium. To identify the best candidate for astronomical detection within this...
