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Nature Communications|January 9, 2021
Function-oriented design of robust metal cocatalyst for photocatalytic hydrogen evolution on metal/titania compositesDong Wang, Xue-Qing GongThe Journal of Physical Chemistry. B|July 21, 2006
Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surfaceXue-Qing Gong, Annabella SelloniJournal of Molecular Modeling|April 27, 2016
Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculationsPan Ding, Xue-Qing GongThe Journal of Physical Chemistry. A|November 20, 2024
Challenges with Literature-Derived Data in Machine Learning for Yield Prediction: A Case Study on Pd-Catalyzed Carbonylation ReactionsDong-Zhi Li, Xue-Qing GongPhysical Review Letters|March 12, 2016
Clustering of Oxygen Vacancies at CeO2(111): Critical Role of HydroxylsXin-Ping Wu, Xue-Qing GongThe Journal of Physical Chemistry. A|April 7, 2025
Comprehensive and Explainable Fragmentation: A Machine Learning Approach for Fast and Accurate Mass Spectrum PredictionXian-Yang Zhang, Xue-Qing GongJournal of the American Chemical Society|October 7, 2015
Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed ReactionsXin-Ping Wu, Xue-Qing GongPhysical Chemistry Chemical Physics : PCCP|September 15, 2021
Subtle structure matters: boosting surface-directed photoelectron transfer via the introduction of specific monovalent oxygen vacancies in TiO2Fei Li, Dong Wang, Xue-Qing GongPhysical Review Letters|September 28, 2004
General insight into CO oxidation: a density functional theory study of the reaction mechanism on platinum oxidesXue-Qing Gong, R Raval, P HuThe Journal of Chemical Physics|January 11, 2005
CHx hydrogenation on Co(0001): a density functional theory studyXue-Qing Gong, R Raval, P HuPageof 11