We present an implementation of the quantum mechanics/molecular mechanics (QM/MM)
method for periodic systems using GPU accelerated QM methods, a distributed multipole …

Photoinduced dynamics in solution is governed by mutual solute–solvent interactions, which
give rise to phenomena like solvatochromism, the Stokes shift, dual fluorescence, or charge …

We present the excitonic configuration interaction (ECI) method─ a fragment-based
analogue of the CI method for electronic structure calculations of multichromophoric …

Quantum dynamics simulations are becoming a powerful tool for understanding photo-
excited molecules. Their poor scaling, however, means that it is hard to study molecules with …

The response of a solvation shell to molecular solute photoexcitation is an ubiquitous
phenomenon of great relevance in chemistry. This response can occur within just few tens of …

The excited-state dynamics of solvated systems is governed by the interactions between the
solute and solvent molecules. In order to understand this dynamics, we need to study not …