Junwei Bao

Assistant Professor

Boston College

United States

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About

Junwei Bao is an Assistant Professor at Boston College, USA. His research focuses on advanced computational methods in material science and energy storage, specifically in areas such as battery technology, photocatalytic processes, and molecular dynamics. Recent publications include studies on CO adsorption sites on copper facets, fluorinated cations for lithium-metal batteries, and the reactivities of magnesium polysulfides.

Articles (20)

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2025

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2022

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2022

Collaborators (6)

Emily A. Carter

Princeton University

UNITED STATES

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Daniel Roca-Sanjuán

University of Valencia

SPAIN

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Hossein Robatjazi

Adjunct Professor

Rice University

UNITED STATES

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Donald Truhlar

University of Minnesota

UNITED STATES

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Mariam Ismail

Assistant Professor, Tenure-Track

University of Massachusetts Boston

UNITED STATES

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Jun Huang

University of Sydney

AUSTRALIA

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Junwei Bao

Research Interests

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About

Articles (20)

Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets

Fluorinated Imidazolidinium Cations as a Fluorine-Lean Interface Repairing Agent for Li-Metal Batteries

Direct Formation of C3 Oxygenates through Photocatalytic CH4–CO Coupling

Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics

Conformational Flexibility Dictates Thermal and Electrochemical Reactivities of Magnesium Polysulfides for Magnesium–Sulfur Battery Applications

Bridging Atomic Solvation Environment with Electrochemical Properties for the Bis(trifluoromethylsulfonyl)imide-Based Divalent Cation Electrolytes for the Next-Generation Energy Storage Systems

Quantum Mechanics-Calibrated Classical Simulation of Earth-Abundant Divalent Metal Bis(trifluoromethanesulfonyl)imide Molar Conductivity in Organic Cosolvents with Onsager Transport Formalism

Probing the Structure of the Electrochemical Double Layer at a Platinum Electrode Coated with a Metal–Organic Framework

A low redox potential and long life organic anode material for sodium-ion batteries

First-principle oligopeptide structural optimization with physical prior mean-driven Gaussian processes: a test of synergistic impacts of the kernel functional and coordinate system

MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

Characterizing Grain Boundary Effects on Mg2+ Conduction in Metal–Organic Frameworks

Surface Bromination of Lithium‐Metal Anode for High Cyclic Efficiency

A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates

Earth-abundant photocatalyst for H 2 generation from NH 3 with light-emitting diode illumination

Direct H2S Decomposition by Plasmonic Photocatalysis: Efficient Remediation plus Sustainable Hydrogen Production

Dry reforming of methane on doped Ni nanoparticles: Feature-assisted optimizations and ranking of doping metals for direct activations of CH4 and CO2

Dual-Level Training of Gaussian Processes with Physically Inspired Priors for Geometry Optimizations

mad-GP: automatic differentiation of Gaussian processes for molecules and materials

Reaction of SO3 with HONO2 and Implications for Sulfur Partitioning in the Atmosphere

Collaborators (6)

Emily A. Carter

Daniel Roca-Sanjuán

Hossein Robatjazi

Donald Truhlar

Mariam Ismail

Jun Huang

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