Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

We hereby review molecular dynamics simulations for anharmonic gas phase spectroscopy
and provide some of our opinions of where the field is heading. With these new directions …

Polymer-based batteries that utilize organic electrode materials are considered viable
candidates to overcome the common drawbacks of lithium–sulfur (Li–S) batteries. A …

We present a correction scheme for periodic Γ-only GW calculations in a Gaussian basis.
For four benchmark systems, the dependence of the corrected GW quasiparticle levels on …

In the present work, we provide an electronic structure based method for the “on-the-fly”
determination of vibrational sum frequency generation (v-SFG) spectra. The predictive …

Optimization of lithium–sulfur batteries highly depends on exploring and characterizing new
cathode materials. Sulfur/carbon copolymers have recently attracted much attention as an …

An efficient method is presented to approximate the dynamics of individual polarizability
tensor elements, for example, during ab initio molecular dynamics simulations. The method …

Sulfur/carbon copolymers have emerged as promising alternatives for conventional
crystalline sulfur cathodes for lithium‐sulfur batteries. Among these, sulfur‐n‐1, 3 …

Herein, a computational technique that combines density functional theory and the finite
difference method is presented to enable the calculation of the Raman spectra of large …