• first-principles molecular dynamics simulations;
  • hydrogen bond networks;
  • NMR spectroscopy


Thumbnail image of graphical abstract

Different hydrogen bonding networks, same principle: hydrogen bonds are the most common fundamental structural driving forces, which determine structural and dynamical properties of numerous functional materials. First-principles calculations of spectroscopic parameters can help to understand local geometric motifs, but also more complex processes such as hydrogen bond lifetimes and ion transport processes in condensed phases. In this feature article, we review the relevance of structure–spectroscopy-relationships, we discuss recent ab initio calculations eludicating the structure of supramolecular assemblies, and highlight the importance of incorporating atomic and molecular mobility by means of molecular dynamics (MD) simulations.

Complex hydrogen bonding networks: vinyl-phosphonic acid polymers (left) and aqueous hydrochloric acid (right).