| The critical role of water at the gold-titania interface in catalytic CO oxidation J Saavedra, HA Doan, CJ Pursell, LC Grabow, BD Chandler Science 345 (6204), 1599-1602, 2014 | 601 | 2014 |
| Quantum chemistry-informed active learning to accelerate the design and discovery of sustainable energy storage materials HA Doan, G Agarwal, H Qian, MJ Counihan, J Rodríguez-López, ... Chemistry of Materials 32 (15), 6338-6346, 2020 | 73 | 2020 |
| Discovery of energy storage molecular materials using quantum chemistry-guided multiobjective bayesian optimization G Agarwal, HA Doan, LA Robertson, L Zhang, RS Assary Chemistry of Materials 33 (20), 8133-8144, 2021 | 54 | 2021 |
| Experimental protocols for studying organic non-aqueous redox flow batteries M Li, SA Odom, AR Pancoast, LA Robertson, TP Vaid, G Agarwal, ... ACS Energy Letters 6 (11), 3932-3943, 2021 | 46 | 2021 |
| NaBr Poisoning of Au/TiO2 Catalysts: Effects on Kinetics, Poisoning Mechanism, and Estimation of the Number of Catalytic Active Sites BD Chandler, S Kendell, H Doan, R Korkosz, LC Grabow, CJ Pursell Acs Catalysis 2 (4), 684-694, 2012 | 33 | 2012 |
| Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters HA Doan, Z Li, OK Farha, JT Hupp, RQ Snurr Catalysis Today 312, 2-9, 2018 | 32 | 2018 |
| Water-assisted oxygen activation during selective oxidation reactions HV Tran, HA Doan, BD Chandler, LC Grabow Current Opinion in Chemical Engineering 13, 100-108, 2016 | 29 | 2016 |
| TEMPO allegro: liquid catholyte redoxmers for nonaqueous redox flow batteries Y Zhao, J Zhang, G Agarwal, Z Yu, RE Corman, Y Wang, LA Robertson, ... Journal of Materials Chemistry A 9 (31), 16769-16775, 2021 | 24 | 2021 |
| Finite Size Effects in Submonolayer Catalysts Investigated by CO Electrosorption on PtsML/Pd(100) Q Yuan, HA Doan, LC Grabow, SR Brankovic Journal of the American Chemical Society 139 (39), 13676-13679, 2017 | 24 | 2017 |
| Novel 2D RuPt core-edge nanocluster catalyst for CO electro-oxidation LC Grabow, Q Yuan, HA Doan, SR Brankovic Surface Science 640, 50-58, 2015 | 21 | 2015 |
| From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation HA Doan, MK Sharma, WS Epling, LC Grabow ChemCatChem 9 (9), 1594-1600, 2017 | 18 | 2017 |
| An integrated high-throughput robotic platform and active learning approach for accelerated discovery of optimal electrolyte formulations J Noh, HA Doan, H Job, LA Robertson, L Zhang, RS Assary, K Mueller, ... Nature Communications 15 (1), 2757, 2024 | 15 | 2024 |
| Identification of active metal carbide and nitride catalytic facets for hydrodeoxygenation reactions M Zhou, HA Doan, LA Curtiss, RS Assary The Journal of Physical Chemistry C 125 (16), 8630-8637, 2021 | 14 | 2021 |
| Using gas-phase clusters to screen porphyrin-supported nanocluster catalysts for ethane oxidation to ethanol S Pellizzeri, IA Jones, HA Doan, RQ Snurr, RB Getman Catalysis Letters 146, 2566-2573, 2016 | 13 | 2016 |
| Mesolytic cleavage of homobenzylic ethers for programmable end-of-life function in redoxmers H Qian, MJ Counihan, HA Doan, NA Ibrahim, AS Danis, ... Journal of Materials Chemistry A 10 (14), 7739-7753, 2022 | 11 | 2022 |
| Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations G Agarwal, HA Doan, RS Assary Journal of The Electrochemical Society 167 (10), 100545, 2020 | 10 | 2020 |
| Effect of Ni Dopant on Furan Activation over Mo2C Surface: Insights from First-Principles-Based Microkinetic Modeling M Zhou, HA Doan, LA Curtiss, RS Assary The Journal of Physical Chemistry C 124 (10), 5636-5646, 2020 | 9 | 2020 |
| Computational screening of supported metal oxide nanoclusters for methane activation: Insights into homolytic versus heterolytic C–H bond dissociation HA Doan, X Wang, RQ Snurr The Journal of Physical Chemistry Letters 14 (21), 5018-5024, 2023 | 8 | 2023 |
| Accelerating the evaluation of crucial descriptors for catalyst screening via message passing neural network HA Doan, C Li, L Ward, M Zhou, LA Curtiss, RS Assary Digital Discovery 2 (1), 59-68, 2023 | 5 | 2023 |
| In silico discovery of a new class of anolyte redoxmers for non-aqueous redox flow batteries A Jain, IA Shkrob, HA Doan, LA Robertson, L Zhang, RS Assary Digital Discovery 2 (4), 1197-1208, 2023 | 2 | 2023 |
Rajeev S. AssaryGroup Leader/Scientist, Molecular Materials, Materials Science Division, Argonne National LaboratoryVerified email at anl.gov
