Robert Berger

TL;DR: In this paper, the electronic structure enhancement factors of simultaneous parity and time-reversal violation caused by an electric dipole moment of the electron (eEDM) and scalar-pseudoscalar nucleon-electron current (SPNEC) interactions are reported for various metal monohydroxides, several of which are considered laser-coolable and promising candidates for an eEDM measurement.

TL;DR: In this article, a coherent state-based generating function approach was proposed for single vibronic levels related to fluorescence, resonance Raman scattering and anharmonic transition, and the authors extended the method to incorporate thermal, single-vibronic level, non-Condon and multi-photon effects in energy, time and probability density domains for the efficient calculation and interpretation of vibronic spectra.

TL;DR: The molecular polarization in a 1,3-dimethylimidazolium chloride ([DMIM][Cl]) ionic liquid is analyzed for a bulk liquid via the Car-Parrinello approach and reveals that the electric dipole moments of cations and anions are characterized by large fluctuations, however these are primarily due to the molecules in the immediate surroundings.

TL;DR: If used in combination with moderately-sized basis sets, the M05 and M06 hybrid functionals turn out to be promising candidates for studies on much larger systems containing a [CuO](+) core.