Computational protocols for 10.1021/acs.jpcc.7b00068
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资源简介：
This is a collection of protocols of QC calculations for the paper "Impact of Edge Oxidation State on Red-Ox Barriers during Hydrocarbon Oxydehydrogenation over Carbon Nanotube Catalysts: a Theoretical Study" by Oleksiy V. Khavryuchenko & Benjamin Frank, denited as SI_D in the Supplement.<br>
创建时间：
2017-02-11
