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physics.chem-ph2022★ 24 cited
Ligand additivity relationships enable efficient exploration of transition metal chemical space
Naveen Arunachalam, Stefan Gugler, Michael G. Taylor +7
To accelerate exploration of chemical space, it is necessary to identify the compounds that will provide the most additional information or value. A large-scale analysis of mononuc…
physics.chem-ph2022★ 2 cited
A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Chenru Duan, Aditya Nandy, Ralf Meyer +2
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more computationally demanding but accurate correlated wa…