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Articles

The BOS-Lig Data Set: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands Click to copy article link Article link copied!

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By Ryan Jang, Aaron Garrison, Roland G. St Michel
| ACS Publications
Abstract Click to copy section linkSection link copied! Understanding ligand properties is essential for computational high-throughput screening of transition metal complexes. However, ligand properties such as net charge and other information such as their application area are often absent or inconsistently recorded in crystallographic data sets. Here, we construct a ligand data set from 126,985 mononuclear transition metal complexes curated from the Cambridge Structural Database.
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System-Specific Reparameterization of Density Functionals with Machine Learning: Application to Spin-Splitting Energies of Transition Metal Complexes

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By Aaron Garrison, Heather J. Kulik
| dx.doi.org
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Identifying Dynamic Metal–Ligand Coordination Modes with Ensemble Learning

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By Jacob Toney, Aaron Garrison, Ilia Kevlishvili, Heather J. Kulik
| dx.doi.org
Journal of the American Chemical Society Cite this: J. Am. Chem. Soc. 2025, XXXX, XXX Click to copy citationCitation copied! Learn about these metrics Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days. Citations are the number of other articles citing this article, calculated by Crossref and updated daily.
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