471 citations · 1.7k across the 15 of their papers we have counts for
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Understanding the pseudocapacitance of RuO2 from joint density functional theory
Cheng Zhan, De-en Jiang
Pseudocapacitors have been experimentally studied for many years in electric energy storage. However, first principles understanding of the pseudocapacitive behavior is still not s…
In search of a structural model for a thiolate-protected Au38 cluster
De-en Jiang, Weidong Luo, Murilo L. Tiago +1
The structure of thiolate-protected gold cluster Au38(SR)24 has not been determined experimentally and the best available signature is its measured optical spectrum. Using this sig…
Spin states of zigzag-edged Mobius graphene nanoribbons from first principles
De-en Jiang, Sheng Dai
Mobius graphene nanoribbons have only one edge topologically. How the magnetic structures, previously associated with the two edges of zigzag-edged flat nanoribbons or cyclic nanor…
Electronic Ground State of Higher Acenes
De-en Jiang, Sheng Dai
We examine the electronic ground state of acenes with different number of fused benzene rings (up to 40) by using first principles density functional theory. Their properties are c…
First principles study of magnetism in nanographenes
De-en Jiang, Bobby G. Sumpter, Sheng Dai
Magnetism in nanographenes (also know as polycyclic aromatic hydrocarbons, or PAHs) are studied with first principles density functional calculations. We find that an antiferromagn…
The unique chemical reactivity of a graphene nanoribbon's zigzag edge
De-en Jiang, Bobby G. Sumpter, Sheng Dai
The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the chemical reacti…