Here, molecular graphs derived from the one-electron density matrix are introduced within a more general effort to explore whether incorporating electronic structure awareness allows a single model to ...

To circumvent this issue, we propose a low-complexity graph theory assisted bit-to-IC gray coding for GIM systems by minimizing the average hamming distance (HD) between any two ICs having one ...

Transition state theory (TST) formalisms have allowed researchers to extend the time and length scales accessible to the modeling of diffusion in microporous materials. In a previous paper (Tunca, C.; ...

Human brain connectivity is complex. Graph-theory-based analysis has become a powerful and popular approach for analyzing brain imaging data, largely because of its potential to quantitatively ...