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

The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …

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

We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

Gas-phase, double resonance IR spectroscopy has proven to be an excellent approach to
obtain structural information on peptides ranging from single amino acids to large peptides …

Hybrid methods that combine quantum mechanical descriptions with classical models are
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …

We demonstrate that molecular vibrations with originally low or zero intensity in a vibrational
circular dichroism (VCD) spectrum attain chirality in molecular crystals by coordinated …

The interpretation of molecular vibrational spectroscopic signals in terms of atomic motion is
essential to understand molecular mechanisms and for chemical characterization. The …

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

Among other zeolites, sodium-substituted zeolite Na-RHO exhibits a phenomenon known as
“trapdoor” adsorption, with extra-framework cations acting as gates to small windows in the …