Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact
reformulation of time-dependent quantum mechanics, where the fundamental variable is no …

The mean-field treatment of electron-nuclear interaction results in many qualitative
breakdowns in the time-dependent Kohn-Sham (TDKS) density functional theory. Examples …

While the marriage of mass spectrometry and laser spectroscopy is not new, developments
over the last few years in this relationship have opened up new horizons for the …

Ab initio CASPT2//CASSCF relaxation path computations are employed to determine the
intrinsic (eg, in vacuo) mechanism underlying the rise and decay of the luminescence of the …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

This roadmap article highlights recent advances, challenges and future prospects in studies
of the dynamics of molecules and clusters in the gas phase. It comprises nineteen …

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 …

We use ab initio results to reparameterize a multi-reference semiempirical method to
reproduce the ground and excited state potential energy surfaces (PESs) for the …

We performed first-principles calculations of the optical response of the green fluorescent
protein (GFP) within a combined quantum-mechanical molecular-mechanics and time …