2024
| 24. An Integrated Hight-throughput Robotic Platform and Active Learning Approach for Accelerated Discovery of Optimal Electrolyte Formulations
J. Noh*, H. A. Doan*, H. Job, L. A. Robertson, L. Zhang, R. S. Assary, K. Mueller, V. Murugensang, and Y. Liang
Nature Communications 15, 2757, 2024
|
2023
| 23. Active Learnig Guided Computational Discovery of Plant-based Redoxmers for Organic Non-aqueous Redox Flow Battery
A. Jain, I. A. Shkrob, H. A. Doan, K. Adams, J. S. Moore, and R. S. Assary
ACS Applied Materials & Interfaces 15, 58309-58319, 2023
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| | 22. Trimer Quinoxalines as Organic Cathode Materials for Lithium-Ion Batteries
L. Gao, B. Wang, H. A. Doan, Y. Du, I. A. Shkrob, and C. Liao
Journal of The Electrochemical Society 170, 110520, 2023
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| | 21. In Silico Discovery of a New Class of Anolyte Redoxmers for Non-aqueous Redox Flow Batteries
A. Jain, I. A. Shkrob, H. A. Doan, L. A. Robertson, L. Zhang, and R. S. Assary
Digital Discovery 2, 1197-1208, 2023
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| | 20. Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation
H. A. Doan, X. Wang, and R. Q. Snurr
Journal of Physical Chemistry Letters 14, 5018-5024, 2023
|
| | 19. Accelerating the Evaluation of Crucial Descriptors for Catalyst Screening via Message Passing Neural Network
H. A. Doan, C. Li, L. Ward, M. Zhou, L. S. Curtiss, and R. S. Assary
Digital Discovery 2, 59-68, 2023
|
2022
| 18. Datasets for Accelerating Catalysts Screening via Machine-Learned Local Coordination Graph Representations
H. A. Doan, C. Li, L. Ward, M. Zhou, L. S. Curtiss, and R. S. Assary
Materials Data Facility, 2022
|
| | 17. Mesolytic Cleavage of Homobenzylic Ethers for Programmable End-of-Life Function in Redoxmers
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
Journal of Materials Chemistry A 10, 7739-7753, 2022
|
2021
| 16. Discovery of Energy Storage Molecular Materials using Quantum Chemistry-guided Multiobjective Bayesian Optimization
G. Agarwal*, H. A. Doan*, L. A. Robertson, L. Zhang, and R. S. Assary
Chemistry of Materials 33, 8133-8144, 2021
|
| | 15. Experimental Protocols for Studying Organic Non-aqueous Redox Flow Batteries
M. Li, S. A. Odom, A. R. Pancoast, L. A. Robertson, T. P. Vaid, G. Agarwal, H. A. Doan, Y. Wang, T. M. Suduwella, S. R. Bheemireddy, R. H. Ewoldt, R. S. Assary, L. Zhang, M. S. Sigman, and S. D. Minteer
ACS Energy Letters 6, 3932-3943, 2021
|
| | 14. Identification of Active Metal Carbide and Nitride Catalytic Facets for Hydrodeoxygenation Reactions
M. Zhou, H. A. Doan, L. S. Curtiss, and R. S. Assary
Journal of Physical Chemistry C 125, 8630-8637, 2021
|
| | 13. TEMPO Allegro: Liquid Catholyte Redoxmers for Nonaqueous Redox Flow Batteries
Y. Zhao, J. Zhang, G. Agarwal, Z. Yu, R. E. Corman, Y. Wang, L. A. Robertson, Z. Shi, H. A. Doan, R. H. Ewoldt, I. A. Shkrob, R. S. Assary, L. Cheng, V. Srinivasan, S. J. Baninec, and L. Zhang
Journal of Materials Chemistry A 9, 16769-16775, 2021
|
2020
| 12. Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations
G. Agarwal, H. A. Doan, and R. S. Assary
Journal of The Electrochemical Society 167, 100545, 2020
|
| | 11. Quantum Chemistry-informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials
H. A. Doan, G. Agarwal, H. Qian, M. J. Counihan, J. Rodriguez-Lopez, J. S. Moore, and R. S. Assary
Chemistry of Materials 32, 6338-6346, 2020
|
| | 10. Effect of Ni Dopant on Furan Activation over Mo2C Surface: Insights from First-Principles-Based Microkinetic Modeling
M. Zhou, H. A. Doan, L. S. Curtiss, and R. S. Assary
Journal of Physical Chemistry C 124, 5636-5646, 2020
|
2019
| 9. Value-Added Chemical Discovery Using Reinforcement Learning
P. Jiang, H. A. Doan, S. Madireddy, R. S. Assary, and P. Balaprakash
arXiv, 2019
|
2018
| 8. Theoretical Insights Into Direct Methane to Methanol Conversion over Supported Dicopper Oxo Nanoclusters
H. A. Doan, Z. Li, O. K. Farha, J. T. Hupp, and R. Q. Snurr
Catalysis Today 312, 2-9, 2018
|
2017
| 7. Finite Size Effects in Submonolayer Catalysts Investigated by CO Electrosorption on PtsML/Pd(100)
Q. Yuan, H. A. Doan, L. C. Grabow, and S. R. Brankovic
Journal of the American Society 139, 13676-13679, 2017
|
| | 6. From Active-Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation
H. A. Doan, M. K. Sharma, W. S. Epling, and L. C. Grabow
ChemCatChem 9, 1594-1600, 2017
|
2016
| 5. Using Gas-phase Clusters to Screen Porphyrin-supported Nanocluster Catalysts for Ethane Oxidation to Ethanol
S. Pellizzeri, I. J. Jones, H. A. Doan, R. Q. Snurr, and R. B. Getman
Catalysis Letters 146, 2566-1573, 2016
|
| | 4. Water-assisted Oxygen Activation during Selective Oxidation Reactions
H. Tran, H. A. Doan, B. D. Chandler, and L. C. Grabow
Current Opinion in Chemical Engineering 13, 100-108, 2016
|
2015
| 3. Novel 2D RuPt Core-edge Nanocluster Catalyst for CO Electro-oxidation
L. C. Grabow, Q. Yuan, H. A. Doan, and S. R. Brankovic
Surface Science 640, 50-58, 2015
|
2014
| 2. The Critical Role of Water at the Gold-titania Interface in Catalytic CO Oxidation
J. Saavedra, H. A. Doan, C. J. Pursell, L. C. Grabow, and B. D. Chandler
Science 345, 1599-1602, 2014
|
2012
| 1. NaBr Poisoning of Au/TiO2 Catalysts: Effects on Kinetics, Poisoning Mechanism, and Estimation of the Number of Catalytic Active Sites
B. D. Chandler, S. Kendell, H. A. Doan, R. Korkosz, L. C. Grabow, and C. J. Pursell
ACS Catalysis 2, 684-694, 2021
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