Daniel B K Chu

6PUBLICATIONS
21CO-AUTHORS
Formal methods for softwareMain group metal chemistryDeep learningTheoretical quantum chemistry
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Publications (6)

|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

|Nov 28, 2024
Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery.

Daniel B K Chu, David A González-Narváez, Ralf Meyer

|Nov 15, 2022
Ligand additivity relationships enable efficient exploration of transition metal chemical space.

Naveen Arunachalam, Stefan Gugler, Michael G Taylor

|Jun 03, 2022
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost.

Chenru Duan, Daniel B K Chu, Aditya Nandy

|Jan 05, 2021
Mechanistic Insights into Co and Fe Quaterpyridine-Based CO2 Reduction Catalysts: Metal-Ligand Orbital Interaction as the Key Driving Force for Distinct Pathways.

Matthias Loipersberger, Delmar G A Cabral, Daniel B K Chu

|Aug 22, 2020
Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics.

Aditya Nandy, Daniel B K Chu, Daniel R Harper

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Frequent Collaborators

5 joint publications

Aditya Nandy

5 joint publications

Heather J Kulik

3 joint publications

Ralf Meyer

2 joint publications

Naveen Arunachalam