The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …

The investigation on the preferred arrangement and intermolecular interactions of gas phase
solute–water clusters gives insights into the intermolecular potentials that govern the …

A new variant of the so-called “cheap” composite scheme has been purposely developed for
the evaluation of the interaction energy of noncovalent molecular complexes, with its various …

Most biomolecular activity takes place in aqueous environments, and it is strongly influenced
by the surrounding water molecules. The hydrogen bond networks that these water …

Conspectus The prediction and interpretation of structural properties are the starting points
for a deep understanding of thermochemistry, kinetics, and spectroscopic signatures of …

A wealth of structural and dynamical information has been obtained in the last 30 years from
the study of high-resolution spectra of molecular clusters generated in a cold supersonic …

Broadband rotational spectroscopy is used to investigate the geometries of 3‐methyl‐3‐
oxetanemethanol and its complexes with up to six water molecules, which are produced in …

Gas-phase molecular spectroscopy is a natural playground for accurate quantum-chemical
computations. However, the molecular bricks of life (eg, DNA bases or amino acids) are …

Computation of accurate geometrical structures and spectroscopic properties of large
flexible molecules in the gas-phase is tackled at an affordable cost using a general …