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 …

We hereby review molecular dynamics simulations for anharmonic gas phase spectroscopy
and provide some of our opinions of where the field is heading. With these new directions …

We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …

The mid-and the far-infrared spectra of polycyclic aromatic hydrocarbons (PAHs) have been
computed using density functional theory. This study has focused on PAHs in the highly …

We present RPMDrate, a computer program for the calculation of gas phase bimolecular
reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The …

We extend the prediction of vibrational spectra to large sized polycyclic aromatic
hydrocarbon (PAH) molecules comprising up to∼ 1500 carbon atoms by evaluating the …

We report vibrational IR spectra of the protonated water clusters H7O3+ and H9O4+ (Eigen)
in the range from 0 to 4000 cm–1, from classical molecular dynamics (MD) and thermostated …

We present dynamical studies of the dissociation of polycyclic aromatic hydrocarbon (PAH)
radical cations in their ground electronic states with significant internal energy. Molecular …

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

Carbon–hydrogen (C–H) vibration modes serve as key probes in the chemical identification
of hydrocarbons and in vibrational sum-frequency generation spectroscopy of hydrocarbons …