1. School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK
2. Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK
3. Research Computing Service, Information and Communication Technology, Imperial College London, London, SW7 2AZ, UK
4. Department of Materials Science and Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway