Computational spectroscopy is an invaluable tool to both accurately reproduce the spectra
of molecular systems and provide a rationalization for the underlying physics. However, the …

In this Perspective, we outline the essential physicochemical aspects that need to be
considered when building a reliable approach to describe absorption properties of solvated …

The e T program is an open source electronic structure package with emphasis on coupled
cluster and multilevel methods. It includes efficient spin adapted implementations of ground …

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

Conspectus The computational modeling of realistic extended systems, relevant in, eg,
Chemistry and Biophysics, is a fundamental problem of paramount importance in …

The fully polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approach based
on fluctuating charges and fluctuating dipoles, named QM/FQFμ [T. Giovannini et al., J …

We present a novel multiscale approach to study the electronic structure of open shell
molecular systems embedded in an external environment. The method is based on the …

This review presents the theoretical background concerning simplified quantum chemistry
(sQC) methods to compute non‐linear optical (NLO) properties and their applications to …

We present a detailed computational analysis of the UV/Vis spectra of caffeine, paraxanthine
and theophylline in aqueous solution. A hierarchy of solvation approaches for modeling the …

This work presents the theoretical background to evaluate two-photon absorption (2PA)
cross-sections in the framework of simplified time-dependent density functional theory (sTD …