Junwei Lucas Bao

36PUBLICATIONS
57CO-AUTHORS
Computational chemistryFoundations of quantum mechanicsElectrical energy generation (incl. renewables, excl. photovoltaics)Theoretical quantum chemistryMetal organic frameworks
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Publications (36)

|Jul 20, 2026
High-Fidelity Surrogate Framework for Rapid Solvation of Gas-Phase and Interfacial Reaction Potential Energy Surfaces.

|Apr 24, 2026
Feynman Path Tube-Guided Surrogate Ring-Polymer Dynamics for Quantum Nuclear Transfer in the Gas Phase and on Surfaces.

|Mar 23, 2026
Catalyzing the Polysulfide Redox Chemistry in Lithium-Sulfur Batteries: Mechanisms Bridging First-Principles Theory and Experimental Characterization.

Kebao Xia, Tangzheng Shen, Kaixin Ren

|Sep 16, 2025
Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets.

Elijah Begin, Junwei Lucas Bao

|Sep 09, 2025
Fluorinated Imidazolidinium Cations as a Fluorine-Lean Interface Repairing Agent for Li-Metal Batteries.

Yuchen Yang, Tevin Li, Hou Runqiao

|Jul 08, 2025
Direct Formation of C3 Oxygenates through Photocatalytic CH4-CO Coupling.

Muchun Fei, Boqiang Chen, Yasuhiro Sakamoto

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Frequent Collaborators

12 joint publications

Donald G Truhlar

6 joint publications

Bo Long

5 joint publications

Dunwei Wang

4 joint publications

Emily A Carter