5 Result(s)
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Article
Rui-Qin Zhang
Science, Humanities and Social Sciences, multidisciplinary
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Article
Open AccessTheoretical study of metal-free catalytic for catalyzing CO-oxidation with a synergistic effect on P and N co-doped graphene
P and N co-doped graphene (PNxCy-G with x = 1, 2, 3 and y = 0, 1, 2) is designed to enhance graphene reactivity with a synergistic effect of the P and N atoms for the CO oxidation reaction, focusing on the influe...
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Open AccessCorrection: Corrigendum: Molecular orbital analysis of the hydrogen bonded water dimer
Scientific Reports 6: Artcile number: 22099; Published online: 24 February 2016; Updated: 08 July 2016 In this Article, there is an error in Figure 4a. The sign of “E (kcal/mol)” was inverted for the leftmost ...
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Open AccessStrong orbital interaction in a weak CH-π hydrogen bonding system
For the first time, the intermolecular orbital interaction between benzene and methane in the benzene-methane complex, a representative of weak interaction system, has been studied by us using ab initio calculati...
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Open AccessMolecular orbital analysis of the hydrogen bonded water dimer
As an essential interaction in nature, hydrogen bonding plays a crucial role in many material formations and biological processes, requiring deeper understanding. Here, using density functional theory and post...
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Open AccessRectifying Properties of Oligo(Phenylene Ethynylene) Heterometallic Molecular Junctions: Molecular Length and Side Group Effects
The rectifying properties of α,ω-dithiol terminated oligo(phenylene ethynylene) molecules sandwiched between heterometallic electrodes, including the molecular length and side group effects, are theoretically ...
