Peptides and proteins are naturally chiral molecular systems so that sensing their structure
and conformation with chirality-based spectral methods is an obvious and long-used …

Following its first observation over 40 years ago, Raman optical activity (ROA), which may
be measured as a small difference in the intensity of vibrational Raman scattering from chiral …

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 …

Although optical activity in chiral molecules was discovered almost two centuries ago, it was
not until the early 1970s that optical activity in vibrational spectra was observed. Thanks to …

We describe the calculation of Raman spectra for periodic systems via ab initio molecular
dynamics (AIMD) utilizing the Gaussian and plane wave method in the program package …

Computational methods based on the Schrödinger equation have been traditionally
confined to rather small molecules. Using an automatic computational methodology …

Resonance Raman Optical Activity (RROA) appeared as a natural extension of the
nonresonance branch. It combines the structural sensitivity of chiroptical spectroscopy with …

We present the calculated vibrational Raman optical activity (ROA) spectrum of the β domain
of rat metallothionein, which is the by far largest molecule for which full ab initio ROA …

We present the software package MoViPac for calculations of vibrational spectra, namely
infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized …

The Raman optical activity (ROA) spectroscopic technique has been applied in the past to
many biologically relevant systems including peptides, proteins, sugars, and even viruses …