Computational simulations have played an important role in the understanding of crystal structures and the atomic level forces which give them different properties. In this excellent Highlight paper, Professor Angelo Gavezzotti draws on his experience as a theoretical chemist as well as some recent experimental results to illustrate the different techniques one may use to model crystalline substances.
Covering topics such as phase transitions, crystal geometry and intermolecular interactions, it is a must read for anyone interested in computational chemistry.
Read the paper here:
The “sceptical chymist”: intermolecular doubts and paradoxes
CrystEngComm, 2013, Advance Article
DOI: 10.1039/C3CE00051F, Highlight