Ionic liquids (ILs) represent an extensively studied class of materials. Nevertheless, their solid state has often been overlooked, leading to frequent knowledge gaps about their phase behavior or cry...

A new method is presented for utilizing experimental powder diffraction patterns to rank in silico structures generated using a crystal structure prediction protocol.

The conformational energies and crystal energy landscapes for molecules XXXI and XXXII from the seventh blind test of crystal structure prediction are investigated with a variety of electronic structure methods. Whereas molecule XXXI can be modeled relatively straightforwardly, molecule XXXII proves challenging even for state-of-the-art quantum chemistry techniques.