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The Journal of Physical Chemistry. A|March 25, 2017
A Theoretical Study on Methane C-H Bond Activation by Bare [FeO]+/0/Yang Wang, Xiaoli Sun, Jun Zhang, et al.The Journal of Physical Chemistry. A|August 6, 2014
Benchmark study on methanol C-H and O-H bond activation by bare [Fe(IV)O](2+)Xianhui Sun, Xiaoli Sun, Caiyun Geng, et al.The Journal of Physical Chemistry. B|January 30, 2014
Large equatorial ligand effects on C-H bond activation by nonheme iron(IV)-oxo complexesXiaoli Sun, Caiyun Geng, Ruiping Huo, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 24, 2019
Reassessment of the Mechanisms of Thermal C-H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density FunctionalsTian Tian, Xiaoli Sun, Thomas Weiske, et al.Journal of the American Chemical Society|August 13, 2016
Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient ConditionsJilai Li, Shaodong Zhou, Jun Zhang, et al.Inorganic Chemistry|November 6, 2014
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculationsJilai Li, Ulf RydeJournal of the American Chemical Society|June 1, 2016
Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2](+) (X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer and Hydrogen-Atom TransferJilai Li, Shaodong Zhou, Jun Zhang, et al.Physical Chemistry Chemical Physics : PCCP|March 29, 2018
One-pot production of porous assemblies by PISA of star architecture copolymers: a simulation studyJunfeng Wang, Jiawei Li, Qiang Yao, et al.Physical Chemistry Chemical Physics : PCCP|January 26, 2017
Coarse-grained molecular dynamics study on the self-assembly of Gemini surfactants: the effect of spacer lengthPan Wang, Shuai Pei, Muhan Wang, et al.Journal of Colloid and Interface Science|January 31, 2017
Study on the transformation from linear to branched wormlike micelles: An insight from molecular dynamics simulationPan Wang, Shuai Pei, Muhan Wang, et al.Pageof 3,146