We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

The accurate but fast calculation of molecular excited states is still a very challenging topic.
For many applications, detailed knowledge of the energy funnel in larger molecular …

We present a thorough investigation into the efficacy of 19 density functional theory (DFT)
functionals, relative to RI-CC2 results, for computing two-photon absorption (2PA) cross …

We present a general mixed quantum classical method that couples classical molecular
dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible …

Nonadiabatic couplings between several electronic excited states are ubiquitous in many
organic chromophores and can significantly influence optical properties. A recent …

Recently, we derived experimental oscillator strengths (OSs) from well-defined UV–visible
absorption spectral peaks of 100 molecules in solution. Here, we focus on a subset of …

Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …