Vibrational circular dichroism (VCD) spectroscopy has become an important part of the
(stereo-) chemists' toolbox as a reliable method for the determination of absolute …

VCD research continues to thrive, driven by ongoing experimental and theoretical advances.
Modern studies deal with increasingly complex samples featuring weak intermolecular …

Solvation effects are essential for defining the shape of vibrational circular dichroism (VCD)
spectra. Several approaches have been proposed to include them into computational …

Vibrational circular dichroism (VCD) spectroscopy has been widely used to study (bio)
molecules in solution. However, its solid‐state applications have been restricted due to …

We present a computational study of vibrational circular dichroism (VCD) in solutions of (S)-
lactic acid, relying on ab initio molecular dynamics (AIMD) and full solvation with bulk water …

The theoretical treatment of ionic liquids must focus now on more realistic models while at
the same time kee** an accurate methodology when following recent ionic liquids …

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

Flexible molecules and non‐idle environments can present severe problems in the
prediction of vibrational spectra. This work focuses on infrared and vibrational circular …

In this work, we present an altered partition function that leads to an improved calculation of
the enthalpy and entropy of vaporization in the framework of quantum cluster equilibrium …

Abstract Background 3-Hydroxyaspartate (3-HA) is a non-proteinaceous amino acid whose
four stereoisomers have different biological functions, making it meaningful to separate and …