Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

We give an overview of the molecular response to an external magnetic field perturbing
quantum mechanical systems. We present state-of-the-art methods for calculating …

Double-hybrid density functionals are based on a mixing of standard generalized gradient
approximations (GGAs) for exchange and correlation with Hartree-Fock (HF) exchange and …

This “tutorial style” review outlines the theoretical foundation for computations of chiroptical
properties for optically active molecules. The formalism covers electronic and vibrational CD …

Determination of absolute configuration (AC) is one of the most challenging features in the
structure elucidation of chiral natural products, especially those with complex structures …

Computations of natural optical activity (OA) from first principles (ab initio) have become
indispensable in chiroptical studies of molecular systems. Calculations are used to assign …

The current ability of ab initio models to compute chiroptical properties such as optical
rotatory dispersion and electronic circular dichroism spectra is reviewed. Comparison …

Solvent effects on chiroptical properties and spectroscopies can be huge, and affect not only
the absolute value but the sign of molecular chiroptical responses. Therefore, the definition …

This work reports on the first computational quantum-chemistry implementation of the hyper-
Rayleigh scattering optical activity (HRS-OA), a nonlinear chiroptical phenomenon. First …

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