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The Journal of Physical Chemistry Letters|September 16, 2025
Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper FacetsElijah Begin, Junwei Lucas BaoJournal of Chemical Theory and Computation|July 18, 2024
PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous SolutionYang Wang, Chong Teng, Elijah Begin, et al.Journal of Chemical Theory and Computation|June 2, 2025
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born-Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic DynamicsChong Teng, Junwei Lucas BaoJournal of Chemical Theory and Computation|April 24, 2026
Feynman Path Tube-Guided Surrogate Ring-Polymer Dynamics for Quantum Nuclear Transfer in the Gas Phase and on SurfacesChong Teng, Junwei Lucas BaoThe Journal of Physical Chemistry. B|February 5, 2025
Quantum Mechanics-Calibrated Classical Simulation of Earth-Abundant Divalent Metal Bis(trifluoromethanesulfonyl)imide Molar Conductivity in Organic Cosolvents with Onsager Transport FormalismYang Wei, Junwei Lucas BaoPhysical Chemistry Chemical Physics : PCCP|December 5, 2018
Effect of energy dependence of the density of states on pressure-dependent rate constantsJunwei Lucas Bao, Donald G TruhlarJournal of the American Chemical Society|August 9, 2019
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper NanoparticlesJunwei Lucas Bao, Emily A CarterChemical Society Reviews|November 23, 2017
Variational transition state theory: theoretical framework and recent developmentsJunwei Lucas Bao, Donald G TruhlarACS Nano|August 9, 2019
Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction TheoryJunwei Lucas Bao, Emily A CarterPhysical Chemistry Chemical Physics : PCCP|March 25, 2016
Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculationsJunwei Lucas Bao, Donald G TruhlarPageof 7