We review several methods for the calculation of vibrational spectra from ab initio molecular
dynamics (AIMD) simulations and we present a new implementation in the trajectory …

We present the WCCR10 data set of 10 ligand dissociation energies of large cationic
transition metal complexes for the assessment of approximate exchange–correlation …

Although the {CaMn4O5} oxygen evolving complex (OEC) of photosystem II is a major
paradigm for water oxidation catalyst (WOC) development, the comprehensive translation of …

The Raman spectra of a series of monolayer-protected gold clusters were investigated with
special emphasis on the Au–S modes below 400 cm–1. These clusters contain monomeric …

Multi-configurational approaches yield universal wave function parametrizations that can
qualitatively well describe electronic structures along reaction pathways. For quantitative …

Electronic structures and excited-state properties of Cu (I) complexes with varying
coordination numbers have been investigated by means of advanced quantum chemical …

Atmospheric particulate matter (PM) is a complex mixture of many different substances and
requires a suite of instruments for chemical characterization. Fourier transform infrared (FT …

We describe the calculation of Raman spectra for periodic systems via ab initio molecular
dynamics (AIMD) utilizing the Gaussian and plane wave method in the program package …

The analysis and interpretation of the vibrational spectra of complex (bio) molecular
systems, such as polypeptides and proteins, requires support from quantum‐chemical …

Multireference configuration interaction methods including spin–orbit interactions have been
employed to investigate the photophysical properties of various linear N-heterocyclic …