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[会议论文] 作者：Likai Du,Jun Gao,Chengbu Liu,
来源：第十一届全国量子化学会议 年份：2011
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Water-Dependent Reaction Pathways:essential for an minimal requisite element to mimic the function i
[会议论文] 作者：Likai Du,Jun Gao,Chengbu Liu,
来源：第十一届全国量子化学会议 年份：2011
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Water-Dependent Reaction Pathways:essential for an minimal requisite element to mimic the function i
[会议论文] 作者：Likai Du,Jun Gao,Chengbu Liu,
来源：第十一届全国量子化学会议 年份：2011
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[会议论文] 作者：Xin Che,Jun Gao,Likai Du,Chengbu Liu,
来源：第十一届全国量子化学会议 年份：2011
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[会议论文] 作者：Likai Du,Jun Gao,Lili Wang,Chengbu Liu,
来源：第七届国际理论化学、分子模拟和生命科学研讨会暨科学计算和模拟软件发展平台学术交流会 年份：2013
The anisotropic effects and short-range quantum effects are essential characters in the formation of halogen bonds.Since there are an array of applications...
Direct Mapping Hidden Excited State Interaction Pat terns and Properties from ab initio Dynamics and
[会议论文] 作者：Fang Liu,Jiajun Yang,Likai Du,Jun Gao,
来源：第十三届全国量子化学会议 年份：2017
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Intersystem Crossing Dynamics of Dioxygen Binding with a Heme-Related Model:The Role of Spin Forbidd
[会议论文] 作者：Likai Du,Fang Liu,Yanwei Li,Jun Gao,
来源：第十三届全国量子化学会议 年份：2017
Enzymes containing heme,non-heme iron or copper active sites play an essential role in the dioxygen activation for substrate oxidation.The spin flip events of the triplet dioxygen molecule,mediated by...
Direct Mapping Hidden Excited State Interaction Pat terns and Properties from ab initio Dynamics and
[会议论文] 作者：Fang Liu,Jiajun Yang,Likai Du,Jun Gao,
来源：第十三届全国量子化学会议 年份：2017
The excited states of polyatomic systems are rather complex,and often exhibit metastable dynamical behaviors.Traditional analysis of reaction pathway often fail to sufficiently characterize excited st...
Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br
[会议论文] 作者：Fuzhen Bi,Meng Xie,Jun Gao,Lili Wang,Likai Du,Chengbu Liu,
来源：第十二届全国量子化学会议 年份：2014
In this work,we selected a series of halogen-bond complexes formed between F-X(X=F,Cl,Br,I)and ammonia as models; in addition,a hydrogen-bond complex formed between F-H and ammonia was also selected f...
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