Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

This Feature Article starts highlighting some recent experimental and theoretical advances
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …

This review summarizes the recent developments regarding the use of uranium as nuclear
fuel, including recycling and health aspects, elucidated from a chemical point of view, ie …

The analysis of chemical bonding in crystal structures and surfaces is an important research
topic in theoretical chemistry. In this work, we present a PyMOL plugin, named LModeA …

Local stretching force constants derived from periodic local vibrational modes at the vdW-
DF2 density functional level have been employed to quantify the intrinsic hydrogen bond …

Abstract The Local Vibrational Mode Analysis, initially applied to diverse molecular systems,
was extended to periodic systems in 2019. This work introduces an enhanced version of the …

We present a comprehensive investigation on the different role of CO in carboxyneuroglobin
(1) as ligand of the heme group in the active site forming a bond with the heme iron and (2) …

Over the past two decades, the vibrational Stark effect has become an important tool to
measure and analyze the in situ electric field strength in various chemical environments with …

The prediction of cocrystal or molecular salt formation from organic acid and base
constituents in solution usually relies on the pK a rule, an empirical protocol based on the …

Two-dimensional infrared spectroscopy has reported highly delocalized in-plane base
vibrations in the fingerprint region of nucleotide monophosphates, suggesting the …