Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …

The polarizable continuum model (PCM) is a computational method originally formulated 30
years ago but still today it represents one of the most successful examples among …

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

Quantum‐mechanical calculations of chiroptical properties have rapidly become the most
popular method for assigning absolute configurations (AC) of organic compounds, including …

Subsystem density‐functional theory (subsystem DFT) has developed into a powerful
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …

Covering: 2012 to 2018 The principles and applicability of optical rotation, and electronic
and vibrational circular dichroism aided by quantum chemical calculations are presented to …

In this paper we set up a method called overlap decoherence correction (ODC) to take into
account the quantum decoherence effect in a surface hop** framework. While kee** the …

The treatment of the solvation charges using Gaussian functions in the polarizable
continuum model results in a smooth potential energy surface. These charges are placed on …

The application of the exciton chirality method (ECM) to interpret electronic circular
dichroism (ECD) spectra is a well‐established and still popular approach to assign the …