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Breaking the simple proportionality between molecular conductances and charge transfer rates
A theoretical framework is presented to describe and to understand the observed
relationship between molecular conductances and charge transfer rates across molecular …
relationship between molecular conductances and charge transfer rates across molecular …
Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold
J Cuny, N Tarrat, F Spiegelman… - Journal of Physics …, 2018 - iopscience.iop.org
Density-functional based tight-binding (DFTB) is an efficient quantum mechanical method
that can describe a variety of systems, going from organic and inorganic compounds to …
that can describe a variety of systems, going from organic and inorganic compounds to …
Chemical transformation of doubly N-confused porphodimethenes to variants of (anti) aromatic doubly N-confused porphyrinoids and σ-aromatic doubly N-confused …
Chemical conversion of non-aromatic trans-doubly N-confused porphodimethenes to
hitherto unknown variants of doubly N-confused porphyrinoids/isophlorinoids has been …
hitherto unknown variants of doubly N-confused porphyrinoids/isophlorinoids has been …
[HTML][HTML] Communication: Finding destructive interference features in molecular transport junctions
MG Reuter, T Hansen - The Journal of Chemical Physics, 2014 - pubs.aip.org
Associating molecular structure with quantum interference features in electrode-molecule-
electrode transport junctions has been difficult because existing guidelines for …
electrode transport junctions has been difficult because existing guidelines for …