We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use ...

We present a systematic investigation of the influence of polarization effects from a surrounding medium on the excitation energies of a chromophore. We use a combined molecular dynamics and polarizable embedding time-dependent density functional theory (PE-TD-DFT) approach for chromophores in pro- teins and in homogeneous solvents. The mutual polarization between the chromophore and its ...

The electronic circular dichroism (ECD) properties of the green fluorescent protein and other fluorescent proteins have been calculated with density functional theory. The influence of different embedding models on the ECD signal of the chromophore has been investigated by modeling the protein environment by the polarizable continuum model (QM/PCM), by the polarizable embedding model (PE-QM/MM), by ...

We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree–Fock and Kohn–Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules ...

This thesis presents the development of theoretical models for the calculations of one- and two-photon absorption, and computational studies on solvated systems and biomolecules. The photon-absorbing chromophore is described by density functional theory, while the effects of the surroundings are taken into account by means of polarizable embedding models. The theory and implementation of a three-layered ...