Project: Development of a generic methodology for the derivation of transferable force fields for metal organic frameworks
- project duration
- 01-OCT-11 – 30-SEP-13
- Metal-organic frameworks are fascinating high-performance materials with a lot of promising industrial applications. From theoretical perspectives very little has been done already and MOFs form an unexplored terrain for molecular modeling. The aim of this research is to develop a generic methodology to derive accurate force fields from first principles and to compare the results with experimental data.