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

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Machine learning has become more and more popular in computational chemistry, as well
as in the important field of spectroscopy. In this concise review, we walk the reader through a …

Statistical learning methods show great promise in providing an accurate prediction of
materials and molecular properties, while minimizing the need for computationally …

The molecular dipole polarizability describes the tendency of a molecule to change its
dipole moment in response to an applied electric field. This quantity governs key intra-and …

MXenes represent one of the largest classes of 2D materials with promising applications in
many fields and their properties are tunable by altering the surface group composition …

The methanol-to-hydrocarbons reaction refers collectively to a series of important industrial
catalytic processes to produce either olefins or gasoline. Mechanistically, methanol …

Energy dissipation in water is very fast and more efficient than in many other liquids. This
behavior is commonly attributed to the intermolecular interactions associated with hydrogen …

While many vibrational Raman spectroscopy studies of liquid water have investigated the
temperature dependence of the high-frequency O–H stretching region, few have analyzed …

Embedding molecular symmetries into machine learning models is key for efficient learning
of chemico-physical scalar properties, but little evidence on how to extend the same strategy …