In this Perspective, we discuss recent advances made to evaluate from first-principles the
excited-state decay rate constants of organic fluorophores, focusing on the so-called static …

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

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

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

In the past few decades, quantum mechanical (QM) modelling has moved from isolated
molecules made of few atoms to large supramolecular aggregates embedded in complex …

Multichromophoric biosystems represent a broad family with very diverse members, ranging
from light-harvesting pigment–protein complexes to nucleic acids. The former are designed …

The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …

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 …

We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

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