Our understanding of the “long range” electrodynamic, electrostatic, and polar interactions
that dominate the organization of small objects at separations beyond an interatomic bond …

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

Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …

TAMkin is a program for the calculation and analysis of normal modes, thermochemical
properties and chemical reaction rates. At present, the output from the frequently applied …

We show how vibrational spectra obtained from quantum chemical calculations can be
analyzed by transforming the calculated normal modes contributing to a certain band in the …

We present a systematic study of the basis set dependence of the backscattering vibrational
Raman intensities and Raman Optical Activity (ROA) intensity differences. The accuracies of …

Spectroscopy forms the bridge between theory and experiment in the analysis of structure,
properties, and reactivity of functional molecules and molecular aggregates. Our knowledge …

Solvation effects are essential for defining the shape of vibrational circular dichroism (VCD)
spectra. Several approaches have been proposed to include them into computational …

Recent experiments have reported modified chemical reactivity under vibrational strong
coupling (VSC) in microfluidic Fabry–Pérot cavities. In particular, the reaction rate of …

The absorption properties of chromophores in biomolecular systems are subject to several
fine‐tuning mechanisms. Specific interactions with the surrounding protein environment …