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 …

The unbiased comparison between theory and experiment requires approaches more
sophisticated than the basic harmonic-oscillator rigid-rotor model, for taking into account …

Advanced vibrational spectroscopic experiments have reached a level of sophistication that
can only be matched by numerical simulations in order to provide an unequivocal analysis …

The nitrate radical NO3 plays an important role in atmospheric chemistry, yet many aspects
of its coupled and anharmonic vibronic structure remain elusive. Here, using an accurate …

The software for chemical interaction networks (SCINE) project aims at pushing the frontier
of quantum chemical calculations on molecular structures to a new level. While calculations …

Quantum dynamics simulation and computational spectroscopy serve as indispensable
tools for the theoretical understanding of various fundamental physical and chemical …

An efficient algorithm for compressing a given many-body potential energy surface (PES) of
molecular systems into a grid-based matrix product operator (MPO) is proposed. The PES is …

We introduce a quantum information analysis of vibrational wave functions to understand
complex vibrational spectra of molecules with strong anharmonic couplings and vibrational …

The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method and the
density matrix renormalisation group (DMRG) are powerful workhorses applied mostly in …