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 …

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

This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD),
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …

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 …

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 …

Spectroscopy forms the bridge between theory and experiment in the analysis of structure,
properties, and reactivity of functional molecules and molecular aggregates. Our knowledge …

We report calculations of the Raman and Raman optical activity (ROA) spectra of methyl-β-d-
glucose utilizing density functional theory combined with molecular dynamics (MD) …

Nucleotide conformational flexibility affects their biological functions. Although the
spectroscopy of Raman optical activity (ROA) is well suited to structural analyses in aqueous …

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 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 …