Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

In this article, we present a stand-alone, versatile and flexible code named Shermo for
calculating various thermochemistry data. This code is compatible with various mainstream …

We review several methods for the calculation of vibrational spectra from ab initio molecular
dynamics (AIMD) simulations and we present a new implementation in the trajectory …

Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …

Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …

Theoretical spectroscopy is mandatory for a precise understanding and assignment of
experimental spectra recorded at finite temperature. We review here room temperature DFT …

After decades of vituperative debate over the classical or nonclassical structure of the 2-
norbornyl cation, the long-sought x-ray crystallographic proof of the bridged, nonclassical …

Vibrational frequency calculations performed under the harmonic approximation are
widespread across chemistry. However, it is well‐known that the calculated harmonic …

This work aims to improve the computation of infrared spectra of gas‐phase cations using
DFT methods. Experimental infrared multiple photon dissociation (IRMPD) spectra for ten Zn …