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...

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...

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...

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...

The first-, second-, and third-order molecular nonlinear optical properties, including twophoton absorption of a series of derivatives, involving two dithienylethene (DTE) groups connected by several...

Title: Relaxation dynamics of 3He and 4He clusters and droplets studied using near infrared and visible fluorescence excitation spectroscopy Authors: ...

Doped graphene nanoribbons (DGNRs), obtained from partial reduction of doped graphene oxide nanoribbons, exhibit tunable electronic properties that make them promising for CO2 capture. Using first-pri...

Graphical Abstract. Ab Initio Benchmarking. State-of-the-art ab initio benchmarks for Cu and Pd-Cu clusters (up to six atoms) provide reliable harmonic wavenumbers and assess DFT accuracy for IR/Raman...

Accurate prediction of vibrational spectra of subnanometric transition-metal clusters is essential for their experimental identification and for understanding structure–property relationships relevant...