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Qing Zhao

8PUBLICATIONS
12CO-AUTHORS
Main group metal chemistryTheoretical quantum chemistryChemical thermodynamics and energeticsPyrometallurgyHydrometallurgy
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Journal

Publications (8)

Sort by Publication Date:
|Apr 07, 2026
Computational progress of designing single-atom alloy catalysts for methane activation.

Chengyu Zhou, Qing Zhao

|Mar 16, 2026
Introducing a dielectric bath embedding theory for embedded electronic structure calculations in heterogeneous catalysis.

Kwanpyung Lee, Connor Fawcett, Qing Zhao

|Mar 04, 2026
Toward Chemical Accuracy for Chemi- and Physisorption with an Efficient Density Functional.

Manish Kothakonda, Abhirup Patra, Ruiqi Zhang

|Jul 10, 2025
Discovering Ni/Cu Single-Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study.

Manish Kothakonda, Sarah LaCroix, Chengyu Zhou

|Feb 09, 2025
Revealing Mechanisms of Lithium-Mediated Nitrogen Reduction Reaction from First-Principles Simulations.

Chengyu Zhou, Qing Zhao

|Jan 14, 2025
Graphene-based single-atom catalysts for electrochemical CO<sub>2</sub> reduction: unraveling the roles of metals and dopants in tuning activity.

Colin Gallagher, Manish Kothakonda, Qing Zhao

Pageof 2

Frequent Collaborators

1 joint publications

Xuelan Wen

1 joint publications

Jan-Niklas Boyn

1 joint publications

John Mark P Martirez

1 joint publications

Emily A Carter

1 joint publications

Chengyu Zhou

1 joint publications

Ji Yang

1 joint publications

Manish Kothakonda

1 joint publications

Abhirup Patra

1 joint publications

James Furness

1 joint publications

Jianwei Sun

Frequent Collaborators

1 joint publications

Xuelan Wen

1 joint publications

Jan-Niklas Boyn

1 joint publications

John Mark P Martirez

1 joint publications

Emily A Carter

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