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  1. No Access

    Article

    Computational study on the prototropic tautomerism between simple oxo-, thio-, carbon-, aza-hydrazones, and their respective azines

    Most hydrazone compounds prefer the azine tautomeric states. However, oxygen-/sulfur-substituted compounds prefer hydrazone tautomers. In this study, density functional theory at M062X level with the basis set...

    Guixiu Wang, Qing Han, Rongxiu Zhu in Journal of Molecular Modeling (2022)

  2. Article

    Open Access

    Kinetic resolution of cyclic benzylic azides enabled by site- and enantioselective C(sp3)–H oxidation

    Catalytic nonenzymatic kinetic resolution (KR) of racemates remains one of the most powerful tools to prepare enantiopure compounds, which dominantly relies on the manipulation of reactive functional groups. M...

    Pengbo Ye, Aili Feng, Lin Wang, Min Cao, Rongxiu Zhu, Lei Liu in Nature Communications (2022)

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  3. No Access

    Article

    Adsorption behaviors of monomer and dimer of formic acid on Pt (111) in the absence and presence of water

    By performing density functional theory (DFT) theory calculations, we studied the adsorption behaviors of the monomer and dimer of formic acid (HCOOH, FA) on the Pt(111) surface with and without the presence o...

    Yuanyuan Qi, Rongxiu Zhu, Dongju Zhang in Journal of Molecular Modeling (2014)

  4. No Access

    Article

    Quantum chemistry studies of the catalysis mechanism differences between the two isoforms of glutamic acid decarboxylase

    The production of gamma-aminobutyric acid (GABA) is catalyzed by two isoforms of glutamic acid decarboxylase (GAD), using pyridoxal 5′-phosphate (PLP) as the cofactor. Between the two enzymes, GAD67 accounts f...

    Chunling Wang, Rongxiu Zhu, Hainan Sun, Baiqing Li in Journal of Molecular Modeling (2013)