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 …

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 …

Fourier transform infrared spectroscopy (FTIR) is a ubiquitous spectroscopic technique.
Spectral interpretation is a time-consuming process, but it yields important information about …

Vibrational spectroscopy is a key technique to elucidate microscopic structure and
dynamics. Without the aid of theoretical approaches, it is, however, often difficult to …

The scaling behavior of ab initio molecular dynamics simulations for the different size bulk
systems of liquid methanol is presented and thereby the characteristics of every system …

The paper illustrates the Activity Weighted Velocities (AWV) methodology to compute
Vibrational Circular Dichroism (VCD) anharmonic spectra from Density Functional Theory …

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 …

Ultrafast transient infrared (TRIR) spectroscopy is widely used to measure the excitation-
induced structural changes of protein-bound chromophores. Here, we design a novel and …

In this paper, we report how graph theory can be used to analyze an ensemble of
independent molecular trajectories, which can react during the simulation time-length, and …

The spontaneous aggregation of proteins and peptides is widely studied owing to its relation
to neurodegenerative diseases. To understand the underlying principles of peptide …