Inorganic Chemistry Frontiers · 2022 · 13 citations · 54 references
We have explored the ligand topology of high-valent Fe( iv )–oxo complexes for screening a large molecular database with machine learning.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text
Open Babel: An open chemical toolbox
Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics · 2011 · 10.5K citations · Full text