What is it about?
Our research develops an efficient ab initio approach to predict energy-level alignment of atoms and molecules on insulating films supported by metals, accounting for electronic polarization, charge transfer, and quasiparticle effects at interfaces .
Featured Image
Photo by Neeqolah Creative Works on Unsplash
Why is it important?
Accurate energy alignment is essential for understanding electronic behavior and designing advanced materials and devices.
Perspectives
This computational framework offers a pathway toward more reliable predictions of electronic properties and material interfaces.
Dr. Cesar E.P. Villegas
Universidad Privada del Norte
Read the Original
This page is a summary of: An Ab Initio Approach
to Energy Alignment and Charge-State
Prediction of Adsorbates on Ultrathin Insulators, The Journal of Physical Chemistry C, August 2026, American Chemical Society (ACS),
DOI: 10.1021/acs.jpcc.6c03441.
You can read the full text:
Contributors
The following have contributed to this page
