Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …

Porphyrins and phthalocyanines have outstanding chemical and thermal stability. The
macrocyclic structure and chemical reactivity of tetrapyrroles offers architectural flexibility …

Time-dependent density-functional theory (TDDFT) has become a well-established part of
the modern theoretical chemist's toolbox for treating electronic excited states. Yet, though …

Functional organic materials with enhanced two‐photon absorption lead to new
technologies in the fields of chemistry, biology, and photonics. In this article we review …

The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …

Since two decades, time‐dependent density functional theory (TD‐DFT) has been in the
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …

We present theory and implementation of an advanced quantum mechanics/molecular
mechanics (QM/MM) approach using a fully self-consistent polarizable embedding (PE) …

Propagator methods provide a direct approach to energies and transition moments for
(generalized) electronic excitations from the ground state, but they do not usually allow one …

Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …

Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …