Zhao Group @ NEU
Computational Catalyst Design 

(Prior to joining Northeastern University)

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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.

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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.

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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. 

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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. 

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

Qing Zhao, Heather J. Kulik 

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

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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.

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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.

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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.

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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, 2016, 120, 17035-17045.

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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.

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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.

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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.

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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.

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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.

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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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