This work aims at extending the semi-experimental (SE) approach for deriving accurate
equilibrium structures to large molecular systems of organic and biological interest. SE …

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 …

The B2PLYP double hybrid functional, coupled with the correlation-consistent triple-ζ cc-
pVTZ (VTZ) basis set, has been validated in the framework of the semiexperimental (SE) …

The recent advancements in far-infrared (far-IR) astronomy brought about by the Herschel,
SOFIA, and ALMA observatories have led to technological advancements in millimeterwave …

A typical broadband rotational spectrum may contain several thousand observable
transitions, spanning many species. While these spectra often encode troves of chemical …

The Virtual Multifrequency Spectrometer (VMS) is a tool that aims at integrating a wide range
of computational and experimental spectroscopic techniques with the final goal of disclosing …

The semiexperimental (SE) technique, whereby equilibrium rotational constants are derived
from experimental ground‐state rotational constants and corrections based on an ab initio …

Despite their prevalence in biomass and importance in biochemistry, there is still much to be
learned about simple carbohydrates. Gas-phase calculations are reported here on two …

Both glycolaldehyde and glyoxal were pyrolyzed in a set of flash-pyrolysis microreactors.
The pyrolysis products resulting from CHO–CH2OH and HCO–CHO were detected and …

Molecular recognition of carbohydrates plays an important role in nature. The aggregation of
the smallest sugar, glycolaldehyde, was studied in a conformer‐selective manner using high …