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

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

Under Review.

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

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

Under Review.

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

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

Under Review.

(Prior to joining Northeastern University)

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

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

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

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

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

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

Qing Zhao, Emily A. Carter

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

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

Qing Zhao, Heather J. Kulik 

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

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

Qing Zhao, Heather J. Kulik 

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

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

Qing Zhao, Heather J. Kulik 

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

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

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

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

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

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

Global and Local Curvature in Density Functional Theory. 

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

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

Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table. 

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

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

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

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

Qing Zhao, Lisi Xie, Heather J. Kulik 

Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature Ab Initio Molecular Dynamics. 

The Journal of Physical Chemistry C, 2015119,  23238-23249.

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

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

Applied Physics Letters, 2013, 103, 083107.

Liangliang Chen, Qing Zhao, Xiulin Ruan 

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

Materials Letters, 2012, 82, 112-115.

Bo Qiu, Yan Wang, Qing Zhao, Xiulin Ruan 

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

Applied Physics Letters, 2012, 100, 233105.

Liangliang Chen, Qing Zhao, and Xiulin Ruan 

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

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