| Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by … Q Zhao, JMP Martirez, EA Carter Journal of the American Chemical Society 143 (16), 6152-6164, 2021 | 86 | 2021 |
| Where does the density localize in the solid state? Divergent behavior for hybrids and DFT+ U Q Zhao, HJ Kulik Journal of chemical theory and computation 14 (2), 670-683, 2018 | 73 | 2018 |
| Highly Selective Electrochemical Reduction of CO2 into Methane on Nanotwinned Cu J Cai, Q Zhao, WY Hsu, C Choi, Y Liu, JMP Martirez, C Chen, J Huang, ... Journal of the American Chemical Society 145 (16), 9136-9143, 2023 | 57 | 2023 |
| The effects of diameter and chirality in the thermal transport in free-standing and supported carbon-nanotubes B Qiu, Y Wang, Q Zhao, X Ruan International Conference on Micro/Nanoscale Heat Transfer 54778, 633-638, 2012 | 57 | 2012 |
| Global and local curvature in density functional theory Q Zhao, EI Ioannidis, HJ Kulik The Journal of chemical physics 145 (5), 2016 | 51 | 2016 |
| Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example JP Janet, Q Zhao, EI Ioannidis, HJ Kulik Molecular Simulation 43 (5-6), 327-345, 2017 | 45 | 2017 |
| Charting C–C coupling pathways in electrochemical CO2 reduction on Cu(111) using embedded correlated wavefunction theory Q Zhao, JMP Martirez, EA Carter Proceedings of the National Academy of Sciences 119 (44), e2202931119, 2022 | 42 | 2022 |
| Facile synthesis of ultra-small Bi2Te3 nanoparticles, nanorods and nanoplates and their morphology-dependent Raman spectroscopy L Chen, Q Zhao, X Ruan Materials Letters 82, 112-115, 2012 | 36 | 2012 |
| Stable surfaces that bind too tightly: Can range-separated hybrids or DFT+ U improve paradoxical descriptions of surface chemistry? Q Zhao, HJ Kulik The journal of physical chemistry letters 10 (17), 5090-5098, 2019 | 34 | 2019 |
| Electronic structure origins of surface-dependent growth in III–V quantum dots Q Zhao, HJ Kulik Chemistry of Materials 30 (20), 7154-7165, 2018 | 34 | 2018 |
| Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111) Q Zhao, X Zhang, JMP Martirez, EA Carter Journal of Chemical Theory and Computation 16 (11), 7078-7088, 2020 | 29 | 2020 |
| Revisiting Competing Paths in Electrochemical CO2 Reduction on Copper via Embedded Correlated Wavefunction Theory Q Zhao, EA Carter Journal of Chemical Theory and Computation 16 (10), 6528-6538, 2020 | 29 | 2020 |
| Direct observation of early-stage quantum dot growth mechanisms with high-temperature ab initio molecular dynamics L Xie, Q Zhao, KF Jensen, HJ Kulik The Journal of Physical Chemistry C 120 (4), 2472-2483, 2016 | 29 | 2016 |
| Discovering Amorphous Indium Phosphide Nanostructures with High-temperature Ab Initio Molecular Dynamics Qing Zhao, Lisi Xie, Heather J. Kulik The Journal of Physical Chemistry C 119 (40), 23238-23249, 2015 | 17 | 2015 |
| Electrochemical hydrogenation of CO on Cu (100): insights from accurate multiconfigurational wavefunction methods Q Zhao, JMP Martirez, EA Carter The Journal of Physical Chemistry Letters 13 (44), 10282-10290, 2022 | 13 | 2022 |
| Predicting the stability of fullerene allotropes throughout the periodic table Q Zhao, SSH Ng, HJ Kulik The Journal of Physical Chemistry C 120 (30), 17035-17045, 2016 | 8 | 2016 |
| Effects of nanocrystal shape and size on the temperature sensitivity in Raman thermometry L Chen, K Rickey, Q Zhao, C Robinson, X Ruan Applied Physics Letters 103 (8), 2013 | 4 | 2013 |
| Benchmarking a Molecular Flake Model on the Road to Programmable Graphene-Based Single-Atom Catalysts C Gallagher, W Siddiqui, T Arnold, C Cheng, E Su, Q Zhao The Journal of Physical Chemistry C 128 (7), 2876-2883, 2024 | 3 | 2024 |
| Mechanistic Insights into Lithium-Mediated Nitrogen Reduction Reaction for Ammonia Electrosynthesis C Zhou, Q Zhao | | 2024 |
| Graphene-Based Single-Atom Catalysts for Electrochemical CO2 Reduction: Unraveling the Roles of Metals and Dopants in Tuning Activity C Gallagher, M Kothakonda, Q Zhao https://doi.org/10.26434/chemrxiv-2024-gm3h4, 2024 | | 2024 |
Heather J. KulikChemical Engineering and Chemistry, Massachusetts Institute of TechnologyEmail verificata su mit.edu