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” …

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

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

We describe a complete set of algorithms for ab initio molecular simulations based on
numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular …

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 …

Abstract Solid‐State Vibrational Circular Dichroism (VCD) can be used to determine the
absolute structure of chiral crystals, but its interpretation remains a challenge in modern …

We introduce a new theoretical formalism to compute solid-state vibrational circular
dichroism (VCD) spectra from molecular dynamics simulations. Having solved the origin …

The organization of water at the interface with silica and alumina oxides is analysed using
density functional theory-based molecular dynamics simulation (DFT-MD). The interfacial …

Spectroscopic analysis using the Terahertz frequencies between 0.1-15 THz (3–500 cm− 1)
has been underutilised by the biochemistry community but is starting to yield some …