This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …

The vibrational circular dichroism (VCD) spectra of the two enantiomers of a chiral molecule
are of equal magnitude and opposite sign: ie mirror‐image enantiomers give mirror‐image …

We report predictions of the unpolarized vibrational absorption and vibrational circular
dichroism spectra of 10 chiral molecules based on harmonic force fields calculated ab initio …

The first application of the density functional theory (DFT) to the calculation of atomic axial
tensors (AATs) is reported. Analytical derivative methods and gauge-invariant atomic …

▪ Abstract Advances in the field of vibrational optical activity (VOA) are reviewed over the
past decade. Topics are surveyed with an emphasis on the theoretical and instrumental …

A direct transfer of Cartesian molecular force fields (FF) and electric property tensors is
tested on model systems and compared to transfer in internal coordinates with an aim to …

Stimulated by the increasing importance of chiral molecules as pharmaceuticals and the
need for enantiomerically pure drugs, techniques in chiral chemistry have been expanded …

We report calculations of the mid-IR unpolarized absorption and circular dichroism spectra
of 4-methyl-2-oxetanone, 6, 8-dioxabicyclo [3.2. 1] octane and 1, 7, 7-trimethylbicyclo [2.2. 1] …

Multiconfigurational self‐consistent‐field (MCSCF) theory is presented for the gauge‐origin
independent calculation of vibrational circular dichroism. Origin independence is attained by …

The familiar idea of a molecular property surface in which a property (such as the dipole
moment) is expressed as a function of nuclear coordinates RI, is extended to cover …