Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

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 …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

The molecular dipole moment (μ) is a central quantity in chemistry. It is essential in
predicting infrared and sum-frequency generation spectra as well as induction and long …

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 …

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

We present quantum mechanics (QM)/frequency dependent fluctuating charge (QM/ωFQ)
and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to model surface-enhanced …

Optical properties of metal nanostructures are the basis of several scientific and
technological applications. When the nanostructure characteristic size is of the order of few …

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 …

Hybrid methods that combine quantum mechanical descriptions with classical models are
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …