Polaritonic chemistry exploits strong light–matter coupling between molecules and confined
electromagnetic field modes to enable new chemical reactivities. In systems displaying this …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

We present an ab initio correlated approach to study molecules that interact strongly with
quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory …

Using a set of oscillator strengths and excited-state dipole moments of near full configuration
interaction quality determined for small compounds, we benchmark the performances of …

Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to
influence the properties of large molecular systems. In this work, we investigate how strong …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Coupling between molecules and vacuum photon fields inside an optical cavity has proven
to be an effective way to engineer molecular properties, in particular reactivity. To ease the …

Polariton chemistry has attracted great attention as a potential route to modify chemical
structure, properties, and reactivity through strong interactions among molecular electronic …

The development of efficient techniques to distinguish mirror images of chiral molecules
(enantiomers) is very important in both chemistry and physics. Enantiomers share most …

After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …