Nicola Tasinato

TL;DR: This Review aims at being a comprehensive, authoritative, critical, and readable account of general interest to the chemistry community because of the wealth of qualitative and quantitative information that can be obtained from spectroscopic investigations.

TL;DR: This work simulates the IR spectra of eight halogenated molecules, using two common hybrid and double-hybrid density functionals in conjunction with both double- and triple-ζ quality basis sets (SNSD and cc-pVTZ) as well as employing the coupled-cluster theory with basis sets of at least triple- ζ quality.

TL;DR: A gas-phase nitrogen-nitrogen noncovalent interaction has been unveiled in the nitroethane-trimethylamine complex in an environment free from solvent and matrix effects using rotational spectroscopy in supersonic expansion.

TL;DR: By combining rotational spectroscopy in supersonic expansion with the capability of state-of-the-art quantum-chemical computations in accurately determining structural and energetic properties, the genuine nature of a sulfur-sulfur chalcogen bond between dimethyl sulfide and sulfur dioxide has been unveiled in a gas-jet environment free from collision, solvent and matrix perturbations.

TL;DR: In the present work the MSR (Molecular Structure Refinement) software for the determination of equilibrium structures by means of the semiexperimental approach is presented, and its implementation is discussed and validated for a set of test molecules.