This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

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 …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

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

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

Methodology to calculate electronic chiroptical properties from time-dependent density
functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic …

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

For range-separated hybrid density functionals, the consequences of using system-specific
range-separation parameters (γ) in calculations of optical rotations (ORs) are investigated …

The long-standing problem of the calculation of the optical rotation (OR) of (R)-
methyloxirane in aqueous solution at different wavelengths is solved by means of a novel …