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[会议论文] 作者：Jing Huang,Chunsen Li,Wei Wu,Sason Shaik,
来源：第十二届全国量子化学会议 年份：2014
The catalytic cycle of α-ketoglutarate(α-KG)dependent non-heme Fe(II)halogenase SyrB2 was studied by hybrid QM/MM approach.Our results show that with the native substrate(L-Thr),only the quintet spin...
Multiple Low-Lying States for Compound Ⅰ of P450cam and Chloroperoxidase Revealed from Multireferenc
[会议论文] 作者：Hui Chen,Jinshuai Song,Wenzhen Lai,Wei Wu,Sason Shaik,
来源：中国化学会第二十七届学术年会 年份：2010
In this work we employed the multireference ab initio CASPT2/MM approach to systematically study the ground and low-lying excited states of important oxoiron(Ⅳ)-porphyrin cation-radical active species...
[会议论文] 作者：Binju Wang,Jiarui Lu,Kshatresh Dutta Dubey,Geng Dong,Wenzhen Lai,Sason Shaik,
来源：中国化学会第30届学术年会 年份：2016
The iron(Ⅳ)-oxointermediate has been amply established as the principal oxidant in non-heme enzymes and the key player in C-H bond activations and functionalizations.In contrast to this status,our pre...
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