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

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 …

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

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

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 …

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 …

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

In this Communication, we study the effect of spurious oscillations in the profiles of energy
derivatives with respect to nuclear coordinates calculated with density functional …

Accurate description of finite-temperature vibrational dynamics is indispensable in the
computation of two-dimensional electronic spectra. Such simulations are often based on the …

The results of electronic and vibrational structure simulations are an invaluable support for
interpreting experimental absorption/emission spectra, which stimulates the development of …