The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical
trajectories are generated by using forces computed “on the fly” from electronic structure …

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 …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Silica is the most abundant metal oxide and the main component of the Earth's crust. Its
behavior in contact with water plays a critical role in a variety of geochemical and …

For a small fraction of hot CO2 molecules immersed in a liquid‐phase CO2 thermal bath,
classical cavity molecular dynamics simulations show that forming collective vibrational …

Solvation of molecules in water is at the heart of a myriad of molecular phenomena and of
crucial importance to understanding such diverse issues as chemical reactivity or …

We simulate vibrational strong coupling (VSC) and vibrational ultrastrong coupling (V-USC)
for liquid water with classical molecular dynamics simulations. When the cavity modes are …

Infrared (IR) spectroscopy remains an important tool for chemical characterization and
identification. Chemprop-IR has been developed as a software package for the prediction of …

This review describes the vibrational self-consistent field (VSCF) method and its other
variants for computing anharmonic vibrational spectroscopy of biological molecules. The …