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 procedure leading to the first HyDRA blind challenge for the prediction of water donor
stretching vibrations in monohydrates of organic molecules is described. A training set of 10 …

Vibrational spectroscopy in supersonic jet expansions is a powerful tool to assess molecular
aggregates in close to ideal conditions for the benchmarking of quantum chemical …

The absolute molecular entropy is a fundamental quantity for the accurate description of
thermodynamic properties. For non-rigid molecules, a substantial part of the entropy can be …

Examined here are the structures of complexes of benzophenone microsolvated with up to
three water molecules by using broadband rotational spectroscopy and the cold conditions …

Conspectus We have learned over the past years how London dispersion forces can be
effectively used to influence or even qualitatively tip the structure of aggregates and the …

The use of computational optimal transport is investigated as a tool for comparing two
molecular spectra. Unlike other techniques for comparing molecular spectra in a pattern …

The binary molecular complexes formed between the aromatic heterocycles furan and
thiophene with formic acid were investigated using pulsed-jet Fourier transform microwave …

High-resolution spectroscopy techniques play a pivotal role to validate and efficiently
benchmark available methods from quantum chemistry. In this work, we analyzed the …

When the lower frequency OH stretching fundamental of a water molecule is shifted to the
3500 cm–1 spectral range by the solvation of a carbonyl compound, in this case a ketone, its …