Aaron G Garrison

7PUBLICATIONS
21CO-AUTHORS
Statistical mechanics, physical combinatorics and mathematical aspects of condensed matterCheminformatics and quantitative structure-activity relationshipsFormal methods for softwareTheoretical quantum chemistryMain group metal chemistry
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Publications (7)

|Sep 14, 2026
BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States.

|Jul 13, 2026
The BOS-Lig Data Set: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands.

|Feb 25, 2026
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry.

Gianmarco G Terrones, Roland G St Michel, Jacob W Toney

|Feb 17, 2026
System-Specific Reparameterization of Density Functionals with Machine Learning: Application to Spin-Splitting Energies of Transition Metal Complexes.

Aaron G Garrison, Heather J Kulik

|Dec 16, 2025
Identifying Dynamic Metal-Ligand Coordination Modes with Ensemble Learning.

Jacob W Toney, Roland G St Michel, Aaron G Garrison

|Sep 20, 2024
Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes.

Ilia Kevlishvili, Roland G St Michel, Aaron G Garrison

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Frequent Collaborators

6 joint publications

Heather J Kulik

5 joint publications

Roland G St Michel

4 joint publications

Jacob W Toney

3 joint publications

Ilia Kevlishvili