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Annual Review of Physical Chemistry|December 3, 2020
First-Principles Insights into Plasmon-Induced CatalysisJohn Mark P Martirez, Junwei Lucas Bao, Emily A CarterPhysical Chemistry Chemical Physics : PCCP|February 9, 2017
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theoryJunwei Lucas Bao, Xin Zhang, Xuefei Xu, et al.Small (Weinheim an Der Bergstrasse, Germany)|July 11, 2025
Enhancing the Electrochemical Performance of Small Quinone Organic Electrode via High-Concentration Zn<sup>2+</sup>/K<sup>+</sup> Hybrid Electrolyte for Aqueous BatteriesMingyang Zhong, Tevin Li, Shouyi Yuan, et al.Journal of Chemical Theory and Computation|December 22, 2016
Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated PairsJunwei Lucas Bao, Samuel O Odoh, Laura Gagliardi, et al.Journal of the American Chemical Society|November 24, 2018
Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure AnharmonicityLili Xing, Junwei Lucas Bao, Zhandong Wang, et al.The Journal of Physical Chemistry Letters|November 2, 2017
Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization ErrorJunwei Lucas Bao, Ying Wang, Xiao He, et al.Journal of the American Chemical Society|October 13, 2017
Degradation of Carbonyl Hydroperoxides in the Atmosphere and in CombustionLili Xing, Junwei Lucas Bao, Zhandong Wang, et al.ACS Applied Materials & Interfaces|March 23, 2026
Catalyzing the Polysulfide Redox Chemistry in Lithium-Sulfur Batteries: Mechanisms Bridging First-Principles Theory and Experimental CharacterizationKebao Xia, Tangzheng Shen, Kaixin Ren, et al.Journal of the American Chemical Society|May 24, 2021
Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level StrategyBo Long, Ying Wang, Yu Xia, et al.Journal of the American Chemical Society|March 9, 2022
Large Pressure Effects Caused by Internal Rotation in the <i>s-cis-syn</i>-Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and PressureYu Xia, Bo Long, Shiru Lin, et al.Pageof 7