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 …

Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …

This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated
them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests …

In this article, the most advanced extensions of solvation models to chiroptical properties of
solvated systems will be reviewed. The main aspects determining the complex phenomenon …

Raman and Raman optical activity (ROA) spectra of molecules reflect not only molecular
structure and conformation but also the dynamics and interactions with the solvent. For …

In spectroscopies, the local field experienced by a molecule embedded in an environment
will be different from the externally applied electromagnetic field, and this difference may …

In this article, we will give a brief account of the different approaches that have been
presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio …

We present a computational methodology based on a polarizable Quantum Mechanical
(QM)/Molecular Mechanics (MM) approach to accurately compute the Vibrational Optical …

Raman and Raman optical activity spectra (ROA) of methyloxirane enantiomers were
measured in neat liquid and gas phases and compared with quantum chemical …

Density-functional theory and the polarizable continuum model have been used to calculate
the electric-field-induced second harmonic generation of a series of push–pull …