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The Journal of Physical Chemistry. A|May 17, 2012
How do the thiolate ligand and its relative position control the oxygen activation in the cysteine dioxygenase model?Xin Che, Jun Gao, Dongju Zhang, et al.The Journal of Organic Chemistry|November 1, 2017
Theoretical Elucidation of the Mechanism and Kinetic Experimental Phenomena on the Esterification of α-Tocopherol with Succinic Anhydride: Catalysis of a Histidine Derivative vs an Imidazolium-Based Ionic LiquidYaru Jing, Rongxiu Zhu, Chengbu Liu, et al.Carbohydrate Polymers|April 27, 2016
Theoretical study of the reaction of chitosan monomer with 2,3-epoxypropyl-trimethyl quaternary ammonium chloride catalyzed by an imidazolium-based ionic liquidXueli Mu, Xiaodeng Yang, Dongju Zhang, et al.Physical Chemistry Chemical Physics : PCCP|October 18, 2016
Spin-state energies of heme-related models from spin-flip TDDFT calculationsHui Zhao, Changfeng Fang, Jun Gao, et al.Journal of Molecular Graphics & Modelling|October 23, 2012
Molecular dynamics simulation of the interaction between protein tyrosine phosphatase 1B and aryl diketoacid derivativesQiang Wang, Jun Gao, Yongjun Liu, et al.Journal of Mass Spectrometry : JMS|September 29, 2012
Interactions of Zn(II) with single and multiple amino acids. Insights from density functional and ab initio calculationsGang Yang, Rongxiu Zhu, Lijun Zhou, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|January 18, 2003
A comprehensive theoretical study on the reactions of Sc+ with CnH2n+2 (n=1-3): structure, mechanism, and potential-energy surfaceDongju Zhang, Chengbu Liu, Siwei Bi, et al.Journal of Molecular Modeling|June 27, 2013
A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalidesNa Cheng, Yongjun Liu, Changqiao Zhang, et al.Inorganic Chemistry|November 30, 2020
Mechanistic Insight into Palladium-Catalyzed γ-C(sp<sup>3</sup>)-H Arylation of Alkylamines with 2-Iodobenzoic Acid: Role of the <i>o</i>-Carboxylate GroupXuexiang Ma, Zhe Han, Chengbu Liu, et al.Carbohydrate Research|September 14, 2010
Probing anion-cellulose interactions in imidazolium-based room temperature ionic liquids: a density functional studyJinxin Guo, Dongju Zhang, Chonggang Duan, et al.Pageof 10