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Organic & Biomolecular Chemistry|August 1, 2012
New insights into the mechanism of the Schiff base hydrolysis catalyzed by type I dehydroquinate dehydratase from S. enterica: a theoretical studyYuan Yao, Ze-Sheng LiCurrent Topics in Medicinal Chemistry|November 19, 2013
Structure-and-mechanism-based design and discovery of type II Mycobacterium tuberculosis dehydroquinate dehydratase inhibitorsYuan Yao, Ze-Sheng LiPhysical Chemistry Chemical Physics : PCCP|February 3, 2015
The theoretical investigation on the 4-(4-phenyl-4-α-naphthylbutadieny)-triphenylamine derivatives as hole transporting materials for perovskite-type solar cellsWei-Jie Chi, Ze-Sheng LiJournal of Molecular Modeling|August 31, 2013
Stereoselectivity of chalcone isomerase with chalcone derivatives: a computational studyYuan Yao, Hui Zhang, Ze-Sheng LiChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|July 2, 2020
Designing Hole Transport Materials with High Hole Mobility and Outstanding Interface Properties for Perovskite Solar CellsRui Jiang, Rui Zhu, Ze-Sheng LiDalton Transactions (Cambridge, England : 2003)|October 29, 2013
A dominant homolytic O-Cl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutaseShuo Sun, Ze-Sheng Li, Shi-Lu ChenThe Journal of Physical Chemistry. B|April 22, 2010
Molecular dynamics study on the interactions of porphyrin with two antiparallel human telomeric quadruplexesMing-Hui Li, Quan Luo, Ze-Sheng LiACS Applied Materials & Interfaces|August 19, 2020
Molecular Engineering of Hexaazatriphenylene Derivatives toward More Efficient Electron-Transporting Materials for Inverted Perovskite Solar CellsRui Zhu, Quan-Song Li, Ze-Sheng LiPhysical Chemistry Chemical Physics : PCCP|May 21, 2021
Theoretical design of asymmetric A-D1A'D2-A type non-fullerene acceptors for organic solar cellsJie Yang, Quan-Song Li, Ze-Sheng LiJournal of Chemical Theory and Computation|December 5, 2015
Computational Studies on the Mechanisms and Dynamics of OH Reactions with CHF2CHFOCF3 and CHF2CH2OCF3Lei Yang, Jing-Yao Liu, Ze-Sheng LiPageof 14