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Hieu Anh Doan
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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
6012014
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
732020
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
542021
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
462021
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
332012
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
322018
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
292016
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
242021
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
242017
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
212015
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
182017
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
152024
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
142021
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
132016
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
112022
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
102020
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
92020
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
82023
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
52023
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
22023
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