454 citations · 1.7k across the 31 of their papers we have counts for
31 papers
Spin decoherence in VOPc@graphene nanoribbon complexes
Xiao Chen, James N. Fry, H. P. Cheng
Carbon nanoribbon or nanographene qubit arrays can facilitate quantum-to-quantum transduction between light, charge, and spin, making them an excellent testbed for fundamental scie…
RASCBEC: RAman Spectroscopy Calculation via Born Effective Charge
Rui Zhang, Jun Jiang, Alec Mishkin +2
We advance the algorithm for ab initio calculations of Raman spectra for large systems via applying external electric field, and complement it by a code implementation we name RASC…
Clar's goblet on graphene: field modulated charge transfer in a hydrocarbon heterostructure
Adam V. Bruce, Shuanglong Liu, James N. Fry +1
In certain configurations, the aromatic properties of benzene ring structured molecules allow for unpaired, reactive valence electrons (known as radicals). Clar's goblets are such…
Insights to negative differential resistance in \texorpdfstring{MoS\textsubscript{2}}{MoS2} Esaki diodes: a first-principles perspective
Adam V. Bruce, Shuanglong Liu, James N. Fry +1
\ce{MoS_2} is a two dimensional material with a band gap depending on the number of layers and tunable by an external electric field. The experimentally observed intralayer band-to…
Multiple Control of Few-layer Janus MoSSe Systems
Shuanglong Liu, James N. Fry, Hai-Ping Cheng
In this computational work based on density functional theory we study the electronic and electron transport properties of asymmetric multi-layer MoSSe junctions, known as Janus ju…
Single-Molecule Magnet Mn on GaAs-supported Graphene: Gate Field Effects From First Principles
Shuanglong Liu, Maher Yazback, James N. Fry +2
We study gate field effects on the MnO(COOH)(HO) | graphene | GaAs heterostructure via first-principles calculations. We find that under moderate dopin…