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Benchmarking a Molecular Flake Model on the Road to Programmable Graphene-Based Single-Atom Catalysts.

Colin Gallagher, Wali Siddiqui, Tyler Arnold, Carmen Cheng, Eric Su, Qing Zhao*

The Journal of Physical Chemistry C, 2024, 128, 2876-2883

 

 

 

 

 

 

 

Highly Selective Electrochemical Reduction of CO2 into Methane on Nanotwinned Cu.

Jin Cai, Qing Zhao, Wei-You Hsu, Chungseok Choi, John Mark P. Martirez, Chih Chen, Jin Huang, Emily A. Carter, Yu Huang

Journal of the American Chemical Society, 2023, 145, 9136-9143.

Charting C-C Coupling Pathways in Electrochemical CO2 Reduction on Cu(111) Using Embedded Correlated Wavefunction Theory.

Qing Zhao, John Mark P. Martirez, Emily A. Carter

Proceedings of the National Academy of Sciences of the United States of America, 2022, 119, e2202931119

Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods.

Qing Zhao, John Mark P. Martirez, Emily A. Carter

The Journal of Physical Chemistry Letters, 2022, 13, 10282-10290.

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(Prior to joining Northeastern University)

Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory. 

Qing Zhao, John Mark P. Martirez, Emily A. Carter

Journal of the American Chemical Society, 2021, 143, 6152–6164.

Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111).

Qing Zhao, Xing Zhang, John Mark P. Martirez, Emily A. Carter 

Journal of Chemical Theory and Computation, 2020, 16, 7078-7088.

Revisiting Competing Paths in Electrochemical CO2 Reduction Reaction on Copper via Embedded Correlated Wavefunction Theory. 

Qing Zhao, Emily A. Carter

Journal of Chemical Theory and Computation, 2020, 16, 6528-6538. 

Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry? 

Qing Zhao, Heather J. Kulik 

The Journal of Physical Chemistry Letters, 2019, 10, 5090-5098. 

Electronic Structure Origins of Surface-Dependent Growth in III-V Quantum Dots. 

Qing Zhao, Heather J. Kulik 

Chemistry of Materials, 2018, 30,  7154-7165.

Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U? 

Qing Zhao, Heather J. Kulik 

Journal of Chemical Theory and Computation, 2018, 14, 670-683. ACS Editors’ Choice, Most read article in JCTC in 2018.

Density Functional Theory for Modelling Large Molecular Adsorbate-Surface Interactions: A Mini-Review and Worked Example. 

Jon Pon Janet, Qing Zhao, Efthymios I. Ioannidis, Heather J. Kulik 

Molecular Simulation, 2017, 43, 327-345. Invited cover article for “Surface Chemistry” special issue.

Global and Local Curvature in Density Functional Theory. 

Qing Zhao, Efthymios I. Ioannidis, Heather J. Kulik 

Journal of Chemical Physics, 2016, 145, 054109. JCP 2016 Editors’ Choice.

Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table. 

Qing Zhao, Stanley S. H. Ng, and Heather J. Kulik

The Journal of Physical Chemistry C, 2016120, 17035-17045.

Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics. 

Lisi Xie, Qing Zhao, Klavs F. Jensen, Heather J. Kulik 

The Journal of Physical Chemistry C, 2016, 120, 2472-2483.

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, 2015, 119,  23238-23249.

Effects of Nanocrystals Shape and Size on the Temperature Sensitivity in Raman Thermometry. 

Liangliang Chen, Kelly Rickey, Qing Zhao, Christopher Robinson, Xiulin Ruan 

Applied Physics Letters, 2013, 103, 083107.

Facile Synthesis of Ultra-Small Bi2Te3 Nanoparticles, Nanorods and Nanoplates and Their Morphology-Dependent Raman Spectroscopy. 

Liangliang Chen, Qing Zhao, Xiulin Ruan 

Materials Letters, 2012, 82, 112-115.

The Effects of Diameter and Chirality on the Thermal Transport in Free-Standing and Supported Carbon-Nanotubes. 

Bo Qiu, Yan Wang, Qing Zhao, Xiulin Ruan 

Applied Physics Letters, 2012, 100, 233105.

Size Dependent Raman Spectra of Bismuth Telluride Nanocrystals Synthesized via a One-Step Wet Chemistry Method.  

Liangliang Chen, Qing Zhao, and Xiulin Ruan 

Proceedings of the ASME 2012 Summer Heat Transfer Conference, 2012, 441-445.

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