Conspectus Kohn–Sham theory (KST) is the “workhorse” of numerical quantum chemistry.
This is particularly true for first-principles calculations of ground-and excited-state properties …

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 …

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

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 …

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

Steroid hormone molecules may exhibit very different functionalities based on the
associated functional groups and their 3D arrangements in space, ie, absolute …

Optical activity, a foundational part of chemistry, is not restricted to chiral molecules although
generations have been instructed otherwise. A more inclusive view of optical activity is …

In this paper, we have extended to the calculation of hyperfine coupling constants, the model
recently proposed by some of the present authors [Giovannini et al., J. Chem. Theory …

We propose a methodology, based on the combination of classical Molecular Dynamics
(MD) simulations with a fully polarizable Quantum Mechanical (QM)/Molecular Mechanics …

This paper reports the derivation and implementation of the electric dipole-magnetic dipole
and electric dipole-electric quadrupole polarizability tensors at the density functional theory …