The purpose of this review is to demonstrate advances, challenges and perspectives of
quantum chemical approaches in molecular spectroscopy of the condensed phase …

Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …

The spectroscopic features of protonated water species in dilute acid solutions have been
long sought after for understanding the microscopic behavior of the proton in water with gas …

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons
(PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies …

Quantum mechanics/molecular mechanics (QM/MM) calculations are applied for
anharmonic vibrational analyses of biomolecules and solvated molecules. The QM/MM …

A method is presented, which allows for the rigorous use of symmetry within the construction
of multidimensional potential energy surfaces (PESs). This approach is based on a crude …

Local-mode coordinates have previously been shown to be an effective starting point for
anharmonic vibrational spectroscopy calculations. This general approach borrows …

The subject of this Perspective is quantum approaches, beyond the harmonic
approximation, to vibrational dynamics and IR spectroscopy. We begin with a pedagogical …

The time-independent variational calculation of transition energies for non-rotating
molecules is an attractive route for investigating vibrational spectra as it is not bound to a …

Semi-quartic force fields (QFF) rely on a Taylor-expansion of the multi-dimensional Born-
Oppenheimer potential energy surface (PES) and are frequently used within the calculation …