2 research outputs found
Triangle Counting Rule: An Approach to Forecast the Magnetic Properties of Benzenoid Polycyclic Hydrocarbons
Open-shell benzenoid polycyclic hydrocarbons (BPHs) are promising materials
for future quantum applications. However, the search and realization of
open-shell BPHs with desired properties is a challenging task due to the
gigantic chemical space of BPHs, requiring new strategies for both theoretical
understanding and experimental advancement. In this work, by building a
structure database of BPHs through graphical enumeration, performing
data-driven analysis, and combining tight-binding and mean-field Hubbard
calculations, we discovered that the number of the internal vertices of the BPH
graphs is closely correlated to their open-shell characters. We further
established a series of simple rules, the triangle counting rule (TCR), to
predict the magnetic ground state of BPHs. These findings not only provide a
database of open-shell BPHs, but also extend the well-known Lieb's theorem and
Ovchinnikov's rule and provide a straightforward method for designing
open-shell carbon nanostructures. These insights may aid in the exploration of
emerging quantum phases and the development of magnetic carbon materials for
technology applications.Comment: 6 pages, 4 figure
The Measurement of rho‐independent Transcription Terminator Efficiency
The purpose of this RFC is to provide standard methodology for the measurement of the absolute strength of terminators in bacteria. Because we have characterized the performance of terminator in E. coli and used a simple equation model, it can be expressed in PoPS