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 …

The latest developments of a general exploration/exploitation strategy for the computational
study of molecular bricks of life in the gas‐phase are presented and illustrated by means of …

The accurate characterization of prototypical bricks of life can strongly benefit from the
integration of high resolution spectroscopy and quantum mechanical computations. We …

Accurate geometries of small semirigid molecules in the gas phase are available thanks to
high-resolution spectroscopy and accurate quantum chemical approaches. These results …

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 …

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 …

A general strategy for the accurate computation of structural and spectroscopic properties of
biomolecule building blocks in the gas phase has been further improved and validated with …

Current limitations in de novo protein structure prediction and design suggest an incomplete
understanding of the interactions that govern protein folding. Here we demonstrate that …

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) …

Life on Earth employs chiral amino acids in stereochemical l-form, but the cause of
molecular symmetry breaking remains unknown. Chiroptical properties of amino acids …