41 citations · 43 across the 8 of their papers we have counts for
3 papers · 1 filter
Tuning the Electronic Structure of Graphene by Controlling Spatial Confinement
Mohammadamir Bazrafshan, Thomas. D. Kühne
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor,…
Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems
Hossein Tahmasbi, Michael Beerbaum, Bartosz Brzoza +2
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular bindi…
Revisiting the Impact of Single-Vacancy Defects on Electronic Properties of Graphene
Mohammadamir Bazrafshan, Thomas. D. Kühne
While defects are generally considered to be unavoidable in experiments, engineering them is also a way of manipulating the physical properties of materials. In this study, the rol…