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Nanoscale|July 10, 2019
Simultaneous enzyme mimicking and chemical reduction mechanisms for nanoceria as a bio-antioxidant: a catalytic model bridging computations and experiments for nanozymesZhenzhen Wang, Xiaomei Shen, Xingfa Gao, et al.Journal of Computational Chemistry|October 9, 2004
Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C141Xingfa Gao, Hui Yuan, Zhenling Chen, et al.The Journal of Physical Chemistry. A|March 26, 2009
Dichlorocarbene addition to C60 from the trichloromethyl anion: carbene mechanism or Bingel mechanism?Xingfa Gao, Kazuya Ishimura, Shigeru Nagase, et al.Chem & Bio Engineering|December 4, 2025
Recent Advances in Machine Learning Models for Predicting Toxicity of Inorganic NanoparticlesMingli Li, Qiao-Zhi Li, Yuliang Zhao, et al.Advanced Materials (Deerfield Beach, Fla.)|January 15, 2023
Reaction Mechanisms and Kinetics of Nanozymes: Insights from Theory and ComputationXiaomei Shen, Zhenzhen Wang, Xuejiao J Gao, et al.ACS Applied Materials & Interfaces|November 22, 2025
Recent Advances in Oxidase-like Nanozymes: Mechanisms, Prediction Models, and ApplicationsXiaoli Wang, Qiao-Zhi Li, Yuliang Zhao, et al.Journal of Molecular Modeling|November 1, 2015
Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory studyRamesh Kumar Chitumalla, Manho Lim, Xingfa Gao, et al.Journal of Molecular Modeling|June 19, 2016
Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinitiesGaoyin Wu, Xuejiao J Gao, Joonkyung Jang, et al.The Journal of Physical Chemistry Letters|February 8, 2018
Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black PhosphorusXiang-Peng Kong, Xiaomei Shen, Joonkyung Jang, et al.Physical Chemistry Chemical Physics : PCCP|December 21, 2020
A density functional theory study on the underwater adhesion of catechol onto a graphite surfaceRamesh Kumar Chitumalla, Kiduk Kim, Xingfa Gao, et al.Pageof 10