Silvia Alessandrini

TL;DR: A new variant of the so-called "cheap composite scheme" has been purposely developed for the evaluation of the interaction energy of non-covalent molecular complexes, with its various contributions being tested for a set of 15 systems using the accurate interaction energies reported in ref. 17.

TL;DR: The Primer provides essential information about the characteristics, accuracy and limitations of current computational approaches used for modelling spectroscopic phenomena with a focus on estimating error bars, limitations and coupling interpretability to accuracy.

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: The accuracy of rotational parameters obtained from high-level quantum-chemical calculations is discussed for molecules containing second-row atoms and the effects on computed rotational constants due to extrapolation to the complete basis-set limit are analyzed.

TL;DR: The first detection of (Z)-1,2-ethenediol, (CHOH)2, the enol form of glycolaldehyde, in the interstellar medium toward the G+0.693−0.027 molecular cloud located in the Galactic Center was reported in this article .