Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …

Over the last decade, the spectroscopy of cryogenically cold ions isolated in the gas phase
has been developed as a new tool for structural elucidations of biological molecules …

Infrared photodissociation analyses are supported by theoretical calculations that allow a
trustworthy interpretation of experimental spectra of gaseous ions. B3LYP calculations are …

Isolation of biomolecules in vacuum facilitates characterization of the intramolecular
interactions that determine three-dimensional structure, but experimental quantification of …

The accuracy and convergence of a series of commonly used split-valence electronic basis
sets are systematically investigated for the anharmonic molecular vibrational spectroscopic …

The well-known correlation between structure and functionality has motivated generations of
scientists to intensively investigate the structural behaviour of peptide and protein systems …

We present a combination of the incremental expansion of potential energy surfaces (PESs),
known as n-mode expansion, with the incremental evaluation of the electronic energy in a …

Advanced vibrational spectroscopic experiments have reached a level of sophistication that
can only be matched by numerical simulations in order to provide an unequivocal analysis …

The structures, relative stabilities, and vibrational wavenumbers of the two most stable
conformers of serine, stabilized by the O–H··· N, O–H··· O═ C and N–H··· O–H intramolecular …

The gas phase is an artificial environment for biomolecules that has gained much attention
both experimentally and theoretically due to its unique characteristic of providing a clean …