The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

TRAVIS (“Trajectory Analyzer and Visualizer”) is a program package for post-processing and
analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly …

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 …

Silica is the most abundant metal oxide and the main component of the Earth's crust. Its
behavior in contact with water plays a critical role in a variety of geochemical and …

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

This review describes the vibrational self-consistent field (VSCF) method and its other
variants for computing anharmonic vibrational spectroscopy of biological molecules. The …

Gas-phase, double resonance IR spectroscopy has proven to be an excellent approach to
obtain structural information on peptides ranging from single amino acids to large peptides …

The sum-frequency generation (SFG) spectrum from the water/[1, 2-dimyristoyl-sn-glycero-3-
phosphatidylcholine](DMPC) interface in the OH stretching mode region of water is …

We present the Voronoi tessellation of electron density data to obtain molecular dipole
moments in bulk phase ab initio molecular dynamics simulations for the calculation of …