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Hieu Anh Doan

Chemistry 2

Leverage high-throughput computational screening and machine learning for accelerated discovery of functional materials


Hieu Doan received a Ph.D. in Chemical Engineering from the University of Houston in 2015 under the supervision of professor Lars Grabow. Prior to joining Argonne, he held a postdoctoral position at Northwestern University (with Prof. Randall Snurr) from 2016 to 2018. Dr. Doan’s research interests include fundamental understanding of chemical reactions at interfaces and accelerated discovery of functional materials for chemical production, energy storage, and emission control. Density functional theory, kinetic modeling, and machine learning form his primary tool box. Currently, Dr. Doan is a member of the Molecular Materials Group (advisor: Dr. Rajeev Assary) and carrying out collaborative research with the Consortium for Computational Physics and Chemistry (CCPC). 

Select Publications

1. A. Jain, I. A. Shkrob, H. A. Doan, L. A Robertson, L. Zhang, and R. S. Assary, In silico Discovery of a New Class of Anolyte Redoxmers for Non-aqueous Redox Flow Batteries”. Digital Discovery. Accepted.

2. H. A. Doan, C. Li, L. Ward, M. Zhou, L. S. Curtiss, and R. S. Assary, Accelerating the Evaluation of Crucial Descriptors for Catalyst Screening via Message Passing Neural Network.” Digital Discovery 2, 59-68, 2023

3. H. Qian*, M. J. Counihan*, H. A. Doan*, N. A. Ibrahim, A. S. Danis, W. Setwipatanachai, N. S. Purwanto, J. Rodriguez-Lopez, R. S. Assary, and J. S. Moore, ​“Mesolytic Cleavage of Homobenzylic Ethers for Programmable End-of-Life Functions in Redoxmers.“Journal of Materials Chemistry A 10, 7739-7753, 2022

4. G. Agarwal*, H. A. Doan*, L. A. Robertson, L. Zhang, R. S. Assary, ​“Discovery of Energy Storage Molecular Materials using Quantum Chemistry-guided Multiobjective Bayesian Optimization.” Chemistry of Materials 33, 8133-8144, 2021

5. H. A. Doan, G. Agarwal, H. Qian, M. J. Counihan, J. Rodriguez-Lopez, J. S. Moore, and R. S. Assary, ​“Quantum Chemistry-informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials.” Chemistry of Materials 32, 6338-6346, 2020 

6. H. A. Doan, Z. Li, O. K. Farha, J. T. Hupp, R. Q. Snurr, ​”Theoretical Insights into Direct Conversion of Methane to Methanol over Supported Dicopper Oxo Nanoclusters.” Catalysis Today 312, 2-9, 2018.

7. H. A. Doan, M. K. Sharma, W. S. Epling, L. C. Grabow, ​”From Active-Site Models to Real Catalysts: Importance of the Material Gap in the Rational Design of Pd Catalysts for Methane Oxidation.” ChemCatChem 9, 1594-1600, 2017.

8. Q. Yuan, H. A. Doan, L. C. Grabow, S. R. Brankovic, ​”Finite Size Effects in Sub-monolayer Catalysts Investigated by CO Electrosorption on Pt/Pd(100).” Journal of the American Chemical Society 139, 13676-13679, 2017.

9. J. Saavedra, H. A. Doan, C. J. Pursell, L. C. Grabow, B. D. Chandler, ​”The Critical Role of Water at the Gold-Titania Interface in Catalytic CO Oxidation.” Science 345, 1599-1602, 2014.

10. B. D. Chandler, S. Kendell, H. Doan, R. Korkosz, L. C. Grabow, C. J. Pursell, ​”NaBr Poisoning of Au/TiO? Catalysts: Effects on Kinetics, Poisoning Mechanism, and Estimation of the Number of Catalytic Active Sites.” ACS Catalysis 2, 684-694, 2012.

* = equal authorship