We have built a team to achieve the objectives. Direct progress towards the objectives is as follows:
1)
1a) We have calculated the vibrational anharmonicity and are poised to calculate its effect very shortly. Paper A is in preparation.
1b) We have integrated delocalised vibrational modes. Paper B and C are in preparation.
1c) We have built a tool to allow calculation of vibrational coupling in different environments. Yu et al., Chem, 2020, 6, 1777; Reta et al., J. Am. Chem. Soc., 2021, 143, 5943; Kragskow et al., Nature Commun., 2022, 13, 825; paper C in preparation.
1d) We have a plan for how to implement ultra-high-quality calculations into the computational framework.
1e) We have results showing how vibrations lead to loss of quantum coherence in molecules. Paper D is in preparation.
2)
2a) We have measured magnetic field- and temperature-dependent magnetisation dynamics of molecules in different environments. Yu et al., Chem, 2020, 6, 1777; Lu et al., Inorg. Chem. Front., 2020, 7, 2941; Wang et al., Angew. Chem. Int. Ed., 2021, 60, 5299; Thomas-Hargreaves et al., Chem. Commun., 2021, 57, 733; Thomas-Hargreaves et al., Chem. Sci., 2021, 12, 3911; Ding et al., Inorg. Chem., 2022, 61, 227; Gould et al., Science, 2022, 375, 198; Gould et al., Science, 2022, 375, 198.
2b) We have used neutron scattering to measure vibrational energies, but electronic energy measurement has proven more difficult. Garlatti et al., J. Phys. Chem. Lett., 2021, 2021, 12, 8826.
2c) We have measured the quantum memory-loss pathway in molecules in three different environments. Paper E is in preparation.
Other achievements:
- Measurement of magnetic exchange coupling: Giansiracusa et al., Inorg. Chem. Front., 2020, 7, 3909
- Method to extract "hidden" relaxation data from experiments: Reta and Chilton, Chem. Sq., 2020, 4, 3
- Isolation and study of first ferrocene anion: Goodwin et al., Nature Chem., 2021, 13, 243
- Unraveling unexpected magnetism in uranium molecules: Seed et al., Chem, 2021, 7, 1666.
- Assessed accuracy of minimal computational methods: Walisinghe and Chilton, Dalton Trans., 2021, 50, 14130.
- Developed new tools to characterise best molecular magnet to-date: Gould et al., Science, 2022, 375, 198.
