In this article, we will give a brief account of the different approaches that have been
presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio …

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 …

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 …

Chiroptical properties and spectroscopies are valuable tools to study chiral molecules and
assign absolute configurations. The spectra that result from chiroptical measurements may …

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 …

We report extremely strong chirality transfer from a chiral nickel complex to solvent
molecules detected as Raman optical activity (ROA). Electronic energies of the complex …

We describe a novel approach for the calculation of local electric dipole moments for
periodic systems. Since the position operator is ill-defined in periodic systems, maximally …

In this study, we investigate interference between several excited electronic states in
resonance enhanced vibrational Raman optical activity (RROA) spectra. A gradient Franck …

A prerequisite for the understanding of functional molecules like proteins is the elucidation of
their structure under reaction conditions. Chiral vibrational spectroscopy is one option for …