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

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

While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …

The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

The Dalton Project provides a uniform platform access to the underlying full-fledged
quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for …

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

Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …

In this perspective, we provide an overview of recent work within the polarizable embedding
scheme to describe properties of molecules in realistic environments of increasing …

We present a quantum embedding method that allows for calculation of local excited states
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …